CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
| Mol2Vec Embedding
stringlengths 3k
3.61k
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364
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3-aminoalanine is a diamino acid that is alanine in which one of the hydrogens of the methyl group is replaced by an amino group. It has a role as an Escherichia coli metabolite. It is a diamino acid, a beta-amino acid, a non-proteinogenic alpha-amino acid and an alanine derivative. It derives from a propionic acid. It is a conjugate acid of a 3-aminoalaninate. It is a tautomer of a 3-aminoalanine zwitterion.
|
-0.3141046 1.8851784 -1.3085264 -1.2367711 0.52143043 -2.948771 -0.6427984 1.7426125 -1.0093662 0.11451355 0.6830966 -3.255474 -0.50875664 -0.48852044 -1.8774278 -0.4248071 -0.72603106 -0.7696471 -4.4689445 1.8780109 -1.8824015 -2.5772429 -1.5838175 -2.0806854 -0.5566487 1.0517638 -0.27182877 0.36757195 -0.8549753 -2.1989467 0.45750505 -0.829809 1.2423279 2.140963 1.3899035 1.0961751 -1.5268996 1.9988924 0.58363926 2.1629584 -1.0365502 0.09436083 -0.82549894 -0.24852657 -2.9002862 0.41746473 -0.862552 1.2254571 -1.0418011 2.0616949 0.6915605 0.565682 -0.54458135 0.79347634 0.54753053 0.28144372 1.1293113 -0.12016636 0.024108917 -1.9628413 -1.1680031 -1.4790744 3.0297756 2.6360836 -2.2964153 1.616838 1.5084984 1.6145036 -0.8212806 1.2766787 1.0357572 1.8906677 -2.130458 -0.36261812 -1.3962723 -0.42935628 -0.81856847 1.2012874 0.20756346 2.8466532 -2.7459335 -1.1498286 -0.41902173 1.9646871 1.4351705 -1.8782245 -0.379085 1.722498 2.214579 0.09875344 -1.0213971 -0.15723951 -1.1400183 1.5780164 -0.94954455 0.7280717 0.010126308 -0.8952834 -1.128864 0.9547696 1.6079326 0.7286493 -0.8228114 -0.97496593 -0.32142562 -1.0422266 0.00049880147 0.4563095 -0.37871116 0.15383215 -0.8777527 -1.1684479 -1.668073 0.12432002 1.0567575 -1.0807083 1.2220278 1.023723 1.0977213 1.8558509 0.014428079 0.51618755 -3.198175 -0.39615107 -0.14137477 -0.9873457 2.6857638 2.4774382 -0.78593016 -0.4525053 2.6621432 0.42731634 -0.81252545 1.6667163 2.3778641 -0.061405137 -1.2333122 0.4907692 4.030678 -0.10113251 -0.109849334 0.32373318 0.41891858 1.4685211 3.6573942 -3.002869 -2.1919696 3.1882403 -2.0200315 1.0056503 1.5084071 0.108435676 -1.5198092 0.8677597 -0.29677817 1.9608657 3.6411905 1.8454105 1.3857597 -0.6616941 -1.7517569 -0.22712019 -0.77816564 -1.9385351 0.2542525 -2.2174025 4.218685 1.3749013 -0.18787265 -0.04935003 -0.55195105 1.0968412 1.4011445 -0.6190811 0.050848693 -0.690768 4.418124 1.5789262 -2.8605855 -3.6649194 1.4190471 -1.3833611 -2.66946 -0.64443904 2.8647988 2.1891766 -0.34566414 -1.2326063 1.9566145 0.9392136 2.9051335 1.9818773 1.1913912 -1.8275503 -1.3638043 1.2071189 0.226635 1.150884 0.74834645 -1.4245348 -2.4665666 -0.9399767 0.73114866 0.6937665 0.49875104 -0.42530197 0.91821396 0.17670214 1.3710086 0.8854272 0.41155756 0.4915486 -0.27517498 -0.19218715 0.90116954 0.9578587 -1.6246083 -0.4226234 1.5743523 0.07658832 -0.7441164 0.5925201 -1.2756056 1.9183526 -3.9107013 -0.49467194 -2.646229 0.12395626 -1.9917511 1.655404 0.015695933 2.305038 -1.9838158 -0.5733319 0.36090901 1.1396625 1.8779573 0.035291273 -0.46795195 -0.83211154 0.3062791 0.4056986 0.13670342 0.6312345 0.6084816 -1.8848869 -0.70585847 -0.79970956 -0.9383144 0.23715523 2.053711 0.9643065 -1.0910974 1.2317528 -0.64425147 0.4248635 1.5686839 -3.2220068 0.8885805 0.48728207 0.05250551 -1.8197676 0.24218959 -0.3420544 1.6451273 -0.20250183 2.7602296 0.5101211 1.6720531 -0.87591076 -1.4970057 0.8267946 1.0254701 0.9422986 2.4273448 0.29683682 -0.51469356 -0.89793557 -0.60612476 -0.4731817 -1.7340305 -1.910018 0.5021251 0.013176307 2.4791765 -1.6954554 0.69577557 0.92747825 1.1243833 -0.6515164 3.4044633 -1.5298153 2.02083 -1.3354588 -0.5298811 -2.8177142 0.1475477 0.10202964 1.2264752 1.374695
|
5,460,967
|
D-cysteinate(2-) is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-).
|
0.1799778 0.76955044 -0.120447785 -0.8636469 -1.9118412 -1.8446788 1.0373839 1.3731322 -0.8687449 0.9718144 2.067025 -2.4989195 0.5488482 -1.6052424 -1.4193821 -2.0771286 -2.1711638 -0.8075305 -2.3644743 1.6407597 -3.4144773 -2.229259 -2.288843 -1.7490041 -1.2049987 1.5068059 -0.15699445 -0.46391955 -0.07313718 -3.028193 -0.7034189 -1.9429743 0.7785667 1.5333636 1.6953545 0.108408324 -0.45004386 1.0246198 1.254503 2.766497 -1.1915381 -0.6717918 -0.52639055 -0.17835224 -1.8483335 1.3002743 -0.10376932 0.20641251 -2.1589274 0.30498028 2.883447 -0.16964127 0.09815871 1.4424195 1.7970382 0.36027163 0.86800987 -1.0031772 -0.7256894 -0.24624927 -0.08343815 -0.5262101 1.4170178 1.7252487 -1.5677274 2.0433905 1.2858696 0.7850744 -0.18276632 0.110316575 0.49555576 1.8168175 -2.9602113 -1.2484137 -2.0927541 -0.026075013 -0.99026734 -0.11835619 -0.20421687 1.8740352 -1.5560784 -1.7838922 -0.3580963 1.256185 1.0343301 -1.084768 0.2556767 1.8909099 0.31914255 0.55819046 -0.5544943 0.2277298 -0.72560143 0.60963655 -1.5169717 1.1360168 1.5469669 -1.2838159 -0.9076472 0.2526629 1.8735888 0.28693283 -0.808252 -0.7852038 -0.8839105 -1.5524124 1.0967454 -0.12923905 -0.76702464 0.8370411 -0.4580404 -0.6153769 -1.8052692 0.25343114 0.45026156 0.61717343 1.7102922 -0.3965639 1.4544907 1.1769941 0.67893827 -1.0697298 -2.4550016 -0.52628326 0.0007386366 -1.1062981 2.133992 2.4752047 0.5913204 -0.19852403 3.3078904 -0.78428674 -1.8064237 1.1892741 1.7122867 -0.07078715 0.5396125 -0.5831813 3.3119044 -0.80060625 0.17573527 0.7392512 0.7382698 1.8810521 3.2041967 -1.7309479 -1.0899165 2.3415594 -0.21042034 0.45459983 0.74108756 0.14411539 -2.4762964 -0.2513555 -0.25558057 0.6798813 2.6375947 0.92328227 0.5748141 -0.7809294 -1.2627612 0.17951882 -0.90669686 -1.0521934 0.7473023 -3.4107404 2.9824913 1.630251 -1.4412544 1.0333362 -0.2637333 0.70348614 0.37845823 0.013493158 0.7148716 -0.7053469 3.2789772 1.0280268 -0.4243326 -2.8065894 1.6934453 -0.11538852 -1.5344057 -0.12733318 0.9160813 0.26713398 -1.7806969 0.47758028 1.316087 0.74626464 2.3845954 3.0513966 0.72053194 -1.0733335 -1.2345554 1.1407498 1.0049568 1.0091252 0.5372305 -1.0214814 -2.0815213 -0.9415829 1.3784797 1.2679154 0.39449447 -0.7586406 1.2248518 -0.3067925 0.68657386 1.1348616 -0.08454046 0.5706788 0.75177306 0.5692567 2.1484008 0.9234705 -1.9649739 0.49487653 1.2593901 1.4095247 0.37046212 -0.4700597 -1.0675482 0.98537 -4.248064 -0.38081446 -1.1848143 -0.9809511 -1.9073193 1.312122 0.07615973 2.7237554 -1.4008213 -0.9067617 1.1408212 0.07413605 1.4764243 -0.45536333 0.35934514 -0.03350687 1.9026265 -0.87447983 -0.6044398 -0.32357115 -0.12234545 -1.6130235 0.095839925 0.14699525 -1.6009556 0.10527219 1.8767632 0.9697355 0.6257301 2.086053 -0.48770335 1.1471347 1.7132939 -2.724447 0.5874382 -0.3359109 0.18956754 -1.0091916 -0.2096937 -0.09708361 0.74076015 0.15436336 1.2802982 0.24661851 2.7595272 -0.9935051 -1.7372925 0.94492173 2.1891358 1.544395 1.8478553 -0.92559206 1.2748333 0.16633438 -0.6134679 -1.5323002 -0.8020187 -1.5555818 -1.6043339 -0.20107497 3.0310254 -1.1413052 0.05011217 0.8069943 0.6327573 -0.09235313 3.7020836 -0.4108356 1.3028995 -1.8250033 0.25918254 -1.5451822 0.029325336 0.81617683 1.7214042 0.4775197
|
53,239,766
|
Soyasapogenol A 3-O-beta-glucuronate is a monocarboxylic acid anion that results from the removal of a proton from the carboxy group of soyasapogenol A 3-O-beta-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a soyasapogenol A 3-O-beta-glucuronide.
|
6.8571987 8.257738 2.3200068 -4.542527 -6.829286 -13.289741 -3.374763 -1.9507513 10.389217 12.298982 11.5848055 -11.501589 -9.0810585 18.255566 7.4356766 -1.0950788 19.65384 -8.064142 -21.465694 10.338864 -7.5191216 -24.119528 -14.775265 -0.23177212 -15.600275 6.944726 0.48761752 20.589909 0.6780987 -12.022747 3.345249 1.7917192 -1.2322439 12.049897 22.804333 -1.0913901 -3.9218898 10.47723 -6.2035046 0.5903927 -14.176794 6.938036 18.907362 -4.8580713 -4.714533 -0.5712585 0.25660053 2.09595 -3.4460466 14.473653 10.740518 -11.084231 10.858528 0.29011676 10.037865 14.504226 -3.2317166 15.824335 -3.905238 -1.4132617 12.728972 -12.323358 -4.245782 20.290642 -8.98465 -6.0305834 5.0294023 6.9924526 1.5999151 -10.325452 -8.727342 3.5799856 -15.708475 -0.96663123 6.675651 -8.720994 -7.6511106 19.01321 4.205546 7.229032 -7.451959 -6.115061 -4.2704964 10.575308 5.2385783 -6.687009 7.633201 -5.2883015 16.08598 -4.755119 6.186561 -2.4413438 -7.0146866 4.348174 -1.4113821 5.3776045 4.243934 8.542258 -8.184751 -6.881763 6.498167 -15.490628 -13.038835 3.0117207 11.831265 10.832691 -9.235925 -13.244676 -3.7972486 13.115265 -15.330211 11.433133 6.86205 -3.2596076 17.410578 -11.926517 -1.3995658 -1.9489845 12.495935 15.468891 9.739489 6.640879 -9.943255 -5.310644 14.4141 -24.545101 17.863995 6.8764195 -10.679007 13.2847395 0.028441641 2.6424036 -16.980413 8.63732 22.045832 10.284979 7.861668 1.1473972 21.151796 16.322723 -12.153585 0.7421993 4.11943 7.0804486 12.940083 -13.954723 -13.55438 12.6764 -10.599063 -0.085404575 -2.8281822 -0.5666605 -13.163965 4.4166408 7.5334187 1.4741234 14.644794 10.009939 18.862015 -9.050448 -13.641482 4.873338 -9.551743 -4.706461 -13.384653 -0.022648316 26.40662 6.4761186 -14.240893 -5.2579994 8.008835 14.479892 2.5352614 0.5011432 -5.1625643 -4.009828 1.6828351 13.362031 -3.616036 2.1114984 -12.257195 6.5416946 -16.1018 -1.0548428 7.3977385 -2.636309 -7.4528875 -0.8620219 3.2900999 0.87942994 13.905298 10.068655 5.8973765 -4.374018 6.9614215 3.7243776 11.425812 -2.143017 2.3817277 4.601955 5.1870418 3.314337 9.968138 18.884012 6.0025125 5.208228 8.348397 0.8397409 4.9780207 12.203168 1.2346644 -2.1413019 -14.255759 -12.209797 2.0644605 4.5850167 -0.9241789 -2.0684924 4.1892653 1.6664492 6.894362 -9.561892 -7.045434 4.178628 -0.5419023 -18.583204 -7.7115636 5.14929 5.2799506 10.480915 -1.2199878 3.2820807 5.8586745 -4.091901 1.1374259 3.7969253 10.567547 -1.2334805 -9.891319 -16.5445 -8.507243 0.6108819 -9.175883 2.4299467 -3.3490865 -1.6343108 -1.4574225 6.4405155 -6.3367925 -9.2487335 2.5815449 3.3433046 -8.966002 4.4537697 5.077636 16.724245 6.4313116 -13.340818 1.1921389 2.9240448 -15.225272 0.47574633 -5.8158207 0.12043398 -3.9412224 -8.09374 7.5411477 0.9562966 11.244327 -5.7694483 2.1174357 -1.1684413 -3.873263 16.027864 15.440228 6.6014266 -2.4056144 0.7622464 -0.49761397 -4.352396 -13.12297 -6.6137605 -0.0042534173 -0.3651865 3.6805224 -11.462158 -18.429762 -1.625849 18.433449 8.633846 10.357355 -5.421058 26.541142 6.192852 -6.205039 -24.767534 0.68196964 -7.1646457 9.089296 9.636953
|
101,988
|
16-estratetraen-3-ol is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.
|
3.4382925 3.7588606 -1.6410317 -1.225284 -1.165302 -5.119598 -6.8630953 0.2619465 -0.44585133 5.267186 5.0533004 -4.413698 0.23641631 9.664305 4.450122 1.5827196 6.38558 0.20267513 -5.6625824 5.0251093 -5.1406507 -5.1597376 -4.740195 -3.383273 -2.3105586 2.355629 -0.34736732 9.913921 -0.5305977 -2.9224198 0.9897262 0.060969114 1.1292717 3.9082832 4.5804167 -0.9014139 0.65490496 3.6009982 -3.0408595 -1.5878894 -4.4133935 2.186242 8.183262 -2.4700975 1.8554995 -4.260423 4.262913 -3.4534225 -1.8190534 4.3133483 5.1977797 -3.0779276 3.7727752 -0.78122824 -0.19817254 4.602595 -2.129822 1.8110453 -2.018105 0.6949809 2.066063 -3.0766385 -3.7822795 4.9060884 -0.9182436 -2.6141412 0.25246805 2.799692 -0.1282644 -0.44170725 -2.0443244 2.8300207 -1.1925073 -0.4448461 2.7628355 -4.7989717 -2.4535139 7.041147 5.140132 4.373524 -0.13533387 -2.3788521 -0.2047504 3.9015517 1.7806369 -6.050111 2.3766754 -4.4438963 9.603211 -3.8756838 3.0037627 -3.978956 -2.707256 0.96998507 -0.85530806 2.726753 -1.7415565 0.29107907 -5.778161 -1.5413367 0.024561107 -7.6696186 -6.7554193 -0.1380254 6.475732 2.2981994 -3.8163166 -6.6484447 -2.619579 3.794622 -4.968427 -0.99687576 2.509907 -0.44309118 7.1112723 -5.1434917 1.8097918 -0.71712524 3.4445727 5.5409493 1.9379072 1.238078 -3.097335 -1.636919 8.286418 -7.846491 6.2800703 4.001375 -2.8625517 5.3937626 2.7983062 1.8383693 -7.6124754 0.23553841 7.417552 4.2161193 2.2471564 0.8116673 3.2055771 5.4870157 -3.4801028 0.08627202 1.1004133 3.6812453 2.496321 -3.9992177 -3.086077 1.6065149 -4.332806 2.1974256 1.0531526 -3.57755 -6.5821857 1.2220168 0.59568137 -0.42882648 4.360758 1.4227304 1.7923056 -4.7711644 -3.3806915 0.11760534 -4.1250086 -2.916084 -3.345693 -2.1123114 6.1867137 2.055328 -3.4027643 -3.5342865 -1.9868919 1.2161545 2.8746462 -0.14810765 0.0035505444 -2.2477603 -1.0816114 3.3280365 -2.6466153 3.8020325 1.7151315 3.1872668 -6.5610604 -2.1276023 5.1866035 -1.513861 -3.8809862 0.62141025 -0.50811017 2.3943787 5.8010015 1.304308 2.0104377 -2.4812021 -1.926942 -0.016760446 5.133077 -0.8248124 0.7070466 1.7902422 4.5442986 -4.4603214 4.077235 3.7912831 2.80396 2.8956006 0.9793036 -1.2135034 2.1325147 3.9198902 -0.912308 2.4621568 -1.5119245 -3.1228008 3.248977 1.9085982 -0.34173968 -1.4671854 -2.0715437 -1.809352 5.15294 -7.643596 -3.8012962 -2.0124133 -0.8442451 -4.2157073 0.87519264 -1.4565897 0.553269 0.7513634 0.9630843 2.9749773 4.80297 -2.1618168 -0.27491784 2.6194427 -0.04260674 1.6779964 0.1787452 -5.2188487 -2.9711287 -4.179145 -4.10306 1.8968389 -4.1670675 -2.0608776 1.3894247 2.779409 -2.4375072 -3.1777613 1.3463049 4.6355853 0.9500455 2.2875595 -1.1722589 3.476237 4.6160245 -4.194088 0.70908964 -1.8228334 -4.6532917 0.5941968 -5.0274982 0.74575275 -8.27875 -4.4999247 -0.33872455 -1.9313347 2.3524282 2.2161164 0.50872415 -1.5539389 -3.4260614 7.811701 7.1428547 -4.8964887 0.92994 1.9383643 -1.7979668 -3.7199857 -7.7974696 -5.823972 -2.0710049 3.7000852 1.9117948 -5.8168983 -4.449717 -0.8377391 6.2027793 2.8273253 0.064330146 -0.101810604 8.255979 -0.07842536 -0.93995875 -6.179821 3.0052762 -3.8591516 0.45153183 4.4999924
|
6,246,154
|
9(10)-EpOME is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of a 9(10)-EpOME(1-).
|
2.446113 4.008526 1.0234048 -3.4760046 0.74311674 -4.745063 -2.1490679 3.9985962 -3.3473814 4.1724834 4.379301 -6.8975763 0.5867586 -0.54910517 -0.057352737 -4.3904214 1.2130733 3.3004215 -9.686317 1.0336355 -2.8734043 -4.1721644 -1.9141321 -9.135692 -3.2327328 6.246137 0.81567943 8.131387 -3.663061 -5.7044697 0.35902306 -3.6867902 -0.2953314 5.640658 7.854306 3.9415808 -3.6828005 10.252891 -0.9400977 4.515868 -2.401044 -4.4853034 0.24054745 -1.2258883 -7.8428144 0.83391625 -1.3458822 2.6265488 -0.59922934 6.174247 5.170323 2.3201866 5.5167108 5.1514716 4.1417217 -4.501615 0.0243195 -0.54250264 0.21623576 -2.683243 0.22810501 -8.387748 0.22567609 9.810516 2.7397869 -0.4115082 0.8642281 0.17008495 3.5249262 -4.5858536 0.9656707 -0.7038765 -4.34627 3.3597124 -0.23222378 -0.22623348 -2.8822057 6.194392 0.9460525 1.0046142 -4.5919533 -1.9254923 0.54910296 6.2639866 1.7730694 -0.47198397 2.2139525 1.6530563 7.9844503 -6.0929437 1.7319459 5.233465 5.194502 -1.0669378 -0.4623475 -1.3456427 1.4738863 0.106363304 3.244485 3.0161936 3.516098 1.8059746 -5.7511973 -0.38477284 -4.793332 5.092356 0.8612035 0.28863043 2.9542687 6.905084 -3.5751102 4.0025406 -6.483542 -2.8556914 1.437332 -0.9718852 -1.897168 3.7148247 5.526475 8.346786 9.288674 2.7477195 -3.858083 -0.85552293 4.5542417 -13.837924 7.5149565 8.626058 -1.9699556 6.4349694 8.475519 -5.0046377 -4.551645 4.543937 8.021541 -1.4620515 4.399235 2.5094805 11.340557 2.9159658 -4.576412 0.35757062 0.9868556 5.0634885 9.619924 -11.228656 -4.6401734 9.380383 -7.42532 1.05236 1.9245541 -0.33236092 -7.9611683 1.8454791 -3.2626367 3.0703344 5.346485 8.342759 12.848638 -2.2846684 -10.912325 2.2444234 -4.3095336 -5.5436535 6.0842667 -0.358597 7.232404 8.361654 -4.6531873 4.8951674 2.8687263 6.5750117 0.6743902 1.1476407 -2.4642413 0.38334936 10.725052 4.9911427 -7.0602717 -6.939621 0.014768869 1.6806165 -4.882505 0.8270876 6.1603327 2.9696412 -1.8271364 -1.3916485 3.9868517 5.798684 2.3291745 9.050752 -1.4501241 0.25965986 0.036921322 3.3797448 2.0294886 4.67011 4.5806518 1.7811973 -4.254325 -0.47998607 2.5633442 4.148594 1.8881027 -5.587494 0.42504865 -1.3569155 -0.023624048 0.5753047 -2.2977293 0.093064785 3.3345013 -8.490389 1.6948912 -0.9448851 -3.6977077 -3.383607 6.201795 -3.8077228 -2.8436787 4.854824 -4.725849 5.2851105 -13.204911 1.0575663 -6.1190543 0.20319045 -4.05415 5.1872005 1.4004359 0.8610351 -2.6881707 -3.3587017 0.28748453 0.8421022 10.122643 -0.7074583 -5.7664948 -2.486775 -1.5886892 -2.4768512 0.7754787 -1.1216872 2.2487807 2.0796435 1.7946203 -2.256779 -3.7289171 5.501189 6.4877977 0.3094145 -2.7103655 2.3672702 2.72023 -0.8299427 6.321706 -6.338646 -7.3385186 -4.5701313 0.8665734 -5.604991 -1.2903696 -2.578485 2.8303792 0.077559516 2.9438932 -4.6750746 6.832142 -2.4516814 -4.5091333 -1.8553001 2.2733362 1.6369202 1.8095483 9.61875 -2.2888527 -2.8871546 5.0305715 -3.1870806 -4.627074 0.7194572 -1.0021847 -1.4037886 6.4185333 1.7237903 -0.308321 -2.423889 7.629115 4.8606277 6.1838136 0.35955277 6.6504264 -0.2497124 3.3594043 -5.84121 3.873246 -0.25786102 3.1689355 4.72015
|
72,551,465
|
(2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoyl-CoA.
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12.873926 27.49673 8.714151 -15.027951 5.058958 -28.855137 -11.912378 16.988192 -7.3558655 21.727139 33.068462 -20.202456 4.7168307 8.500576 8.051553 -14.703492 9.942499 8.24659 -42.837463 13.530892 -21.251993 -17.948233 -16.260492 -27.879826 -23.030207 15.276651 6.46063 30.760237 -14.176016 -20.889828 -0.41814843 -8.881138 -2.6421607 19.50802 35.454453 16.838558 2.7486386 30.42884 -0.7775166 11.711029 -10.105022 -14.123548 -6.7824244 -9.640203 -26.157368 4.689675 6.928319 1.5685568 -7.7654796 11.793973 32.60402 6.0214734 22.142008 16.85717 21.312357 -14.095824 0.21384278 -0.60741407 -7.8573337 -16.718204 5.5113006 -22.598022 6.419389 27.686123 3.1653352 0.74118817 8.956371 1.2715361 11.032801 -11.748912 5.3096023 2.7913659 -23.1708 10.032832 -3.3545063 7.031184 -21.279604 17.519478 11.546557 8.340897 -13.735518 -8.852951 2.1801407 20.71911 5.2960815 -2.671724 10.208321 7.1467204 28.725924 -19.551699 -0.5306935 4.254758 17.286568 -1.6747307 -10.786916 -2.1653366 13.512517 -0.6064355 8.437337 10.8654995 15.39825 11.031657 -16.487337 -1.5516925 -13.156144 5.156787 1.6014004 -0.8523668 14.5279455 30.35606 -23.820415 -1.0774053 -25.397108 -9.084072 14.659787 2.733107 -13.263531 9.525373 22.584965 24.429722 37.35245 -2.333461 -19.893154 0.82508403 23.69127 -47.232605 38.50855 32.142647 -7.6368637 33.167496 24.78961 -12.075242 -21.616644 20.837582 33.18117 -4.0942516 14.255751 -0.5072162 38.56695 19.296421 -4.3455505 -5.4509254 8.454351 21.108456 36.43837 -40.574516 -9.600903 38.88705 -31.41301 -0.020904422 13.463921 -1.1768146 -32.64429 4.232882 -9.506059 7.1165595 15.928571 30.41366 39.2722 -13.8514185 -24.853832 10.309235 -21.682549 -17.009462 22.29773 -8.759195 27.11019 25.418167 -21.520666 6.40037 7.213543 21.034348 8.836088 -2.6999037 1.0022418 -4.3267255 36.912502 11.79437 -8.774152 -12.807913 1.6444983 3.4998553 -11.598958 -3.9701576 20.202932 3.4048493 -7.4967976 -5.2323103 9.098225 8.934507 15.28115 25.707563 2.3382826 -4.618798 -3.6815095 11.918725 9.638238 1.4243547 5.4527497 2.5963864 -9.686931 -8.198953 13.738801 16.08617 7.2036915 -4.67233 3.9047508 -9.462855 16.044712 8.350861 -4.035879 6.009089 10.6578245 -9.199263 3.458346 5.271927 -2.9119246 -1.2975168 20.05254 -5.977483 -7.386983 4.365641 -16.715965 10.859842 -36.88641 -3.3418324 -13.987917 -4.1489315 -5.162319 6.1870565 3.709722 15.198645 -6.968205 -13.157632 4.5557346 1.6133149 30.802591 -8.603075 -11.436291 -10.881909 3.757982 -3.3565378 1.6413999 -10.624946 11.733292 7.15096 1.1025207 -5.9743276 -8.349291 16.178652 23.74413 8.766141 4.6834064 2.5684984 2.825894 0.87271047 16.553438 -23.362814 -16.560663 -11.943769 4.283944 -13.424114 -7.864624 -8.912877 10.138713 -2.0602584 13.929474 -2.1904771 20.542217 -9.056109 -7.65342 2.3957632 13.20538 2.231312 17.125553 21.946619 -1.7998898 -10.789192 12.09259 -3.2861352 -6.24016 0.46263263 -14.4857235 2.5868638 22.084394 2.880106 1.6283784 -13.082899 15.612188 6.1302495 21.331575 3.4113123 19.177814 -6.4523306 10.1519165 -16.83863 1.3445686 10.240619 6.472655 9.5399475
|
70,678,853
|
Lorcaserin hydrochloride hemihydrate is a hydrate that is the hemihydrate form of lorcaserin hydrochloride. Used as an anti-obesity drug. It has a role as an appetite depressant and a serotonergic agonist. It contains a lorcaserin hydrochloride.
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-0.20159456 6.8766026 -5.971589 0.38670495 -1.5120493 -3.0968218 -9.858606 -1.1528856 -3.4716606 0.59331787 6.035672 -5.562332 -1.310398 11.962248 2.021125 5.4286895 7.375893 2.1755748 -10.746531 7.8471828 -8.975319 -2.1524909 -1.3279666 -6.512794 -1.0614246 3.9799833 -3.9666214 10.270479 -0.23796123 -2.5393724 0.15929478 -1.0463983 7.769636 7.7616405 3.9061935 2.2961435 1.5453348 3.089273 -1.7437775 -2.2988317 -6.2982807 -0.026899964 3.4008033 -5.5613947 1.648462 -5.0885673 7.3277946 -8.063344 -0.2915162 3.5461173 3.1875727 -1.8108522 6.230368 0.3355201 1.0316663 5.585556 -4.2901554 0.08020382 -8.175033 1.1390464 -1.5900987 2.2288818 -1.4998906 6.4222693 -1.1369989 -0.6930773 -0.77951217 7.7776604 -1.9037051 -1.3043536 0.3426195 8.307515 -2.2477496 -4.508173 2.2431042 -4.748707 -3.1316984 8.5357485 12.798973 8.520696 0.44971246 -4.209509 -0.1620579 4.2792025 1.8085719 -5.935369 2.421718 -3.7041116 15.245809 -4.689204 -0.32376224 -6.5447693 -3.7965817 2.6296299 -2.9641914 6.98964 -5.416455 0.5968986 -6.318374 -0.46046734 3.0410676 -10.41914 -9.753057 -3.1564198 8.455611 0.7544133 -2.9993968 -4.7175264 -2.0855012 6.629195 -3.9598777 -5.1452103 -0.113461524 -4.0251203 10.122878 -9.335301 3.2146137 1.8606842 2.2839403 6.499729 1.1374493 -1.4966688 -7.1406546 -2.5504794 11.096157 -8.911935 10.731192 4.6426067 -1.3414193 6.50383 4.458877 0.03805252 -14.327347 5.606141 12.759792 5.9756947 2.354706 -1.7821602 3.8131804 7.97377 -3.9586372 -2.262408 2.169205 5.118165 4.0063825 -5.267829 -5.5938177 5.229526 -8.063528 3.201147 2.82714 -3.6748507 -11.423424 -0.3354419 -1.0916138 -3.188425 10.542437 -1.1394857 -0.65137255 -8.093207 -2.442533 -0.88139504 -11.395222 -1.6583908 0.16469587 -5.5913177 11.165701 5.3795514 -2.3598967 -4.316235 -5.812488 -1.3114403 6.25844 -2.9982798 2.8799393 -5.2001543 -1.3644315 2.9818482 -4.1136384 3.516893 5.1597013 1.1017529 -5.6009817 -2.413404 8.898574 -3.982008 -6.3920074 3.5006547 -1.4637969 0.7420641 11.909994 1.6856232 2.0138493 -3.5966635 -6.43247 -1.7108387 4.2856717 -4.015195 -1.4052385 -0.49499992 8.32883 -8.976869 6.541127 2.9747317 3.4921951 4.2790318 -1.6999774 -1.3733795 1.9162955 3.9979978 -1.150126 8.194102 3.4844568 0.24573514 9.895692 2.6977224 0.12552163 -1.411348 -6.2349057 -1.366969 8.419744 -13.03241 -6.295171 -5.116176 -5.459592 -4.368684 3.948429 -8.166524 1.7830608 -3.556161 1.7164307 6.1990376 5.8329625 -2.1460357 -1.7461596 3.3398724 0.32706323 3.6005657 -0.2357948 -0.54305124 -0.3648349 -11.934762 -6.9031196 4.803653 -6.453314 -3.6392565 8.327494 3.8814855 -4.517961 -1.5756087 4.197102 7.891011 5.3414593 2.4754663 -6.125063 0.61127806 8.759527 -7.6359353 2.4947512 -5.5208864 -7.581655 0.9673895 -7.3168015 3.5176852 -14.740213 -4.765429 -1.6805727 -1.138932 4.4976444 5.6101675 1.3153749 -3.357329 -1.0610411 9.149322 11.767035 -10.438585 1.5840461 3.8752363 -5.352255 -3.5379448 -14.343129 -10.228283 -6.219273 7.2547064 2.3590105 -6.859958 -0.4272393 -2.5382943 6.360107 -0.7018542 -1.1593833 -2.015997 9.6681185 -4.0177546 2.0398238 -5.269443 1.881795 -1.4658308 0.29574472 3.8187995
|
11,389,353
|
Thionitrous acid is a nitroso compound that is hydrogen sulfide in which one of the hydrogens is replaced by a nitroso group. It has a role as a signalling molecule. It is a nitroso compound, a hydracid and an inorganic molecular entity.
|
-0.4812835 -0.29190242 -1.2355967 0.40178013 -1.4489905 0.15263061 0.746848 0.28918916 -1.2552103 1.2969797 0.734717 -1.0170106 0.89486325 -0.65272176 0.42589304 -0.6314705 0.0059674084 -0.7969689 -1.6301187 1.1878128 -1.2558587 -0.0077988915 -0.8240173 -0.49967587 -0.9109763 0.07792712 -0.47707996 0.31707406 -0.25483567 -1.6683218 -1.3207723 0.122107044 0.1511883 1.1966188 0.1414187 0.057972148 -0.29240277 0.33219865 0.8795985 0.51994014 -0.6557646 -0.007939272 -0.6527581 0.6382599 -0.7348213 0.14180791 0.9129853 -0.8517978 -1.3686105 -0.32428163 0.6749809 0.050662953 -0.034631256 0.44391823 1.0527773 0.52176785 -1.0932301 -0.2962733 -0.29072493 0.13694584 0.70892256 0.007172115 0.41651294 0.5226434 -1.1545523 0.9792 0.37156203 0.073407225 -0.0042521358 0.07518325 0.35505372 0.58267075 -1.124816 -0.12536123 -0.32948247 -0.22368437 -0.8108125 -0.35561597 0.46115407 0.9278711 -0.29055518 -0.7307242 -0.50722 1.4040455 -0.17739077 -0.502403 0.12984489 0.10670698 0.44474617 0.30739543 -0.12330726 0.28039935 -0.78750694 0.34229156 -0.3410793 0.28403336 0.7013137 -1.5632734 0.22136503 0.19815156 0.22970036 0.558318 -0.34244666 -0.035387225 0.53533673 -0.5242803 0.80307317 0.20980391 -0.5688823 1.0061666 -0.49344748 0.6719324 -0.794998 0.12915549 -0.6128124 0.34830362 0.23416692 -0.25146073 -0.14700145 0.39895505 -0.38836637 -0.595253 -0.54269975 -0.30386162 -0.39186627 -0.22208506 0.4874258 0.97908664 0.63377774 0.41959915 1.0788043 -0.9608576 -0.99761844 0.60172576 -0.24983704 -1.2158662 0.52628136 -1.0597494 0.9432836 -0.11717371 -0.46028632 0.45969796 0.52517205 0.47086498 1.5066744 -0.07469837 -1.246619 1.068936 -0.60393155 -0.13948005 0.34737486 -0.30198956 -0.15631118 -0.09831776 -0.024417251 -0.10859069 0.6327748 0.22685286 -0.0379411 -0.27616087 -0.027842917 -0.30932906 -0.91479224 0.84576964 0.44033515 -1.5021496 1.1317519 0.7273134 -0.53474104 -0.07561152 -0.003314525 -0.24818982 0.23886982 0.34598702 0.29455525 0.14936723 1.5964985 0.33542198 -0.2609148 -0.5135121 0.38085625 -0.012196887 0.12777904 0.12086769 0.32055575 0.9307171 -0.97892725 0.5637136 0.16867283 0.049195927 1.758729 1.0626512 0.3421147 -0.23696548 -0.63149536 0.49129435 1.1751704 0.38861492 0.66856873 -0.16035283 -0.4115541 -1.2103028 1.2401928 0.9720731 0.32744935 -0.19259861 -0.121852905 -0.49312747 0.054021418 0.44925004 -0.43076366 1.0750263 0.9605585 0.34151205 1.6135303 0.3369876 -0.5447666 0.8903311 0.08824754 0.7036622 0.5630207 -0.94641113 0.2794934 0.12761973 -1.8299828 0.24051376 -0.15171748 -0.712762 -0.29035747 0.12047239 0.26488045 0.45717812 -0.20079823 0.37496638 0.12483359 0.42372707 -0.70112365 0.30944446 -0.11227693 0.08921337 0.70444316 -1.8772644 -0.64639336 0.16874436 -0.70213586 -0.5867941 1.1169446 -0.5157492 -1.0501586 0.2591334 0.377965 0.31192642 1.4639702 1.228813 -0.15784374 0.7730272 -0.1298935 -0.81942844 -0.03935212 -0.19928116 0.0850092 -0.20249622 -0.6228601 -0.19079475 -0.26059875 -0.3964556 0.26012647 0.28954026 0.94637644 0.15126659 -1.2665933 0.18574205 0.7216639 0.6922139 0.47260374 -1.2225727 0.4873026 0.69689417 0.10620591 -0.6004641 -0.2826593 -0.8607666 -0.96207416 -0.10116899 1.693821 -0.94076234 0.054720372 0.43632478 -0.018650956 0.5614953 0.7214923 -1.1588956 0.40828028 -0.7779406 0.48427153 -0.02520658 -0.0021849796 0.87301767 0.90208215 0.001774162
|
135,538
|
4-(hydroxymethyl)phenylhydrazine is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.
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-1.3189704 3.015665 -0.4993276 -2.5454063 1.9295628 -3.231773 -3.5092196 1.8795729 -2.6149616 1.7909796 2.215405 -2.8495073 0.6468702 2.3951979 1.3292228 -1.3113701 0.86449933 -0.06061744 -3.9851038 1.9580693 -2.6553729 -1.3299408 -0.9686202 -3.8018045 0.5401909 0.16872965 0.28822714 3.064818 -1.4196391 -2.2651937 -0.04811932 -0.92979264 1.4258424 1.3638967 0.3503943 2.803703 0.44916618 1.6149132 0.5825025 0.6640976 -1.7728724 0.72091615 1.1057537 -1.5745099 -1.3570503 -1.1770216 3.2999609 -0.75501204 -1.1076117 2.7859135 2.6515334 0.5388794 1.5153915 0.97342235 -0.91602296 -1.1385391 -0.6069401 -1.5070789 -2.2869787 -0.6272133 -0.34158772 -0.12385967 0.42820704 0.110200614 -0.63670766 1.7299807 -0.15984756 0.48891956 -1.6714153 0.91610014 0.13772619 1.1189339 -1.1072414 0.8521391 -1.4559596 -0.2950555 -1.4725775 2.3301592 2.139888 2.3891568 0.19792478 -1.9278135 0.06342946 0.047922462 0.028917864 -0.7346715 1.3098385 -0.39755642 3.4376678 -1.1471239 -0.88401157 -2.4402144 -0.80456376 0.55239934 0.931522 0.022491619 0.47028825 -0.03115958 -3.4471927 0.68459904 -0.3189585 -0.62207305 -2.6347878 -0.9459119 1.9662744 -0.056816466 0.56386375 -1.1232443 1.0891713 1.3719501 -2.604224 -1.6429974 -1.7505761 -1.9258947 3.409358 -2.5916877 2.2342255 1.0141132 0.27442145 3.1026816 0.4567349 -0.44214064 -3.0849266 -0.35466567 3.252998 -2.4287782 2.1058187 3.3505454 -0.0402008 0.8954951 2.731561 1.1948766 -2.9005709 1.4938028 2.6925306 1.3986046 -1.5281128 -2.6098971 2.6691406 1.9043723 -0.8566514 -0.47757047 0.98990047 1.6775744 4.8129706 -3.566416 -1.5645093 2.406708 -4.010967 1.2477188 4.9500694 -2.3886936 -4.261068 0.6968895 -1.3653458 -0.15024339 2.5622187 0.75472486 1.1212645 -2.9931486 -0.96328646 -0.9523407 -2.3795269 -1.4827577 3.3149137 -1.540721 5.496659 1.4206111 -1.5805583 -1.5399791 -0.11930011 -0.77395153 3.3581183 -1.0032555 1.4008263 -1.8653197 2.8178225 0.34314525 -3.5665257 -0.4409777 3.279834 -1.0270435 -2.4975734 -0.4052456 2.0777347 0.5757725 -1.7763435 0.5343895 -0.59753394 0.039409287 4.2487493 -1.0638276 -0.46281457 -0.7298094 -2.4543827 -0.002320573 0.90958375 0.36678547 0.54109573 -0.7236303 -0.12930351 -5.2580028 0.6421073 1.6071138 0.39857766 0.69872653 0.40775758 -0.4392233 3.1835978 1.9352193 -0.8303871 4.010422 1.014801 0.61800206 1.780421 0.78344697 -2.0840805 2.0715768 0.14109533 -1.6381152 1.1989584 -4.161484 -3.7543378 -0.21088496 -3.0692 0.57822406 3.0342028 -1.1121693 0.1198771 -1.3423146 -0.6366452 3.992644 0.037950248 -1.2504488 -1.3648872 0.5893644 -0.49774697 0.29985723 0.82857347 -0.03577192 0.23228313 -2.0081413 -0.91048217 -0.025539503 0.251395 -1.443603 1.6717876 -0.23878495 -1.680841 1.8041004 1.131521 2.7297146 1.9555845 0.25604206 -2.1725771 -0.47684544 1.9636681 -2.5174294 0.13473803 -2.7343364 -0.94386065 -1.7406645 -1.768271 1.544929 -2.4649186 -0.7420404 0.13435428 1.757865 0.9885427 1.7545209 0.2515158 0.4877637 0.21786629 2.493719 5.1253633 -2.1551309 1.2851615 2.2309368 1.1069429 0.9386306 -3.3026786 -3.8721664 -1.4535185 3.0766563 2.5580282 -1.9216 1.6316433 0.109908834 2.373189 -0.44708452 1.4501853 -0.2248558 3.3536801 -0.43749475 1.0478921 -2.6312819 1.0195404 0.6826453 0.35117367 2.199395
|
71,728,423
|
(10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (10R)-hydroxy-(11S,12S)-epoxyicosa-(5Z,8Z,14Z)-trienoic acid.
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3.4278533 7.4772353 1.9327917 -4.921636 -2.444569 -7.1448565 -5.150259 2.7266393 -6.189342 6.2565846 8.806274 -5.4327106 2.2758253 1.757072 0.8869463 -4.4246535 3.3375816 4.215788 -12.335016 2.959921 -3.3974357 -4.6167364 -2.6425512 -9.1458435 -5.2079597 6.4783535 2.5169458 10.996256 -3.6038125 -6.561345 0.006134361 -6.49966 -2.207345 6.024369 12.698038 5.5167947 -1.2418493 9.165868 -1.7377331 5.2067533 -0.9623071 -6.666414 -0.28113872 -1.0362101 -8.058125 1.9899861 -0.77498627 2.1906853 -2.949657 5.6663017 8.005125 3.1072106 7.4393516 5.6920757 3.9720614 -4.6324883 -0.1410268 0.7524597 -0.07153705 -3.5086205 0.68117625 -8.890083 -0.9584815 10.816636 2.4151993 0.12973896 3.2039895 -0.035401262 4.685451 -8.626704 3.2474096 0.13164161 -5.220513 1.5134676 -1.5777943 1.9931797 -4.548739 7.471045 2.032128 1.9738195 -5.295086 -1.414424 2.1422086 7.8292117 2.183646 -1.3216122 0.4179545 1.1257696 8.563519 -6.8521376 1.5921328 3.4668458 6.0070505 -1.82321 -2.238767 -0.099777594 0.49280176 0.754082 2.008683 2.0455241 4.8538485 0.48173118 -6.0511446 -1.9322236 -4.8603506 5.1770396 -0.58415025 0.6966039 3.6863554 6.4991655 -5.032182 1.4678352 -9.340267 -3.8268726 1.506757 0.39493507 -6.0161047 5.06994 7.3414345 8.692178 12.305441 1.3048106 -0.16406888 0.05047518 7.2592316 -17.470573 9.059537 11.899604 -5.0340548 8.134581 9.06828 -5.7145205 -5.315442 3.8155065 9.23645 -3.3980777 3.9343624 0.5987799 12.216615 4.1869617 -2.7490692 0.023535326 2.5030184 6.279172 9.654781 -13.198845 -3.391948 9.787202 -7.600813 -0.942261 -0.23226231 -0.59348625 -10.354033 1.9286662 -1.7722992 1.7235476 3.4689806 8.456493 13.209579 -3.508191 -11.985932 4.9754977 -2.3582041 -5.8006554 7.683743 -0.51024085 5.468254 8.766833 -4.523795 5.2119374 1.0374506 7.7451506 0.09892774 1.830721 -1.9888362 1.5061979 11.719761 5.0134006 -5.505435 -5.8419757 -0.06367621 2.5072153 -6.0327377 1.1002955 6.247073 1.9500542 -2.7293715 -1.8472369 4.635658 6.465779 2.7654114 10.332755 -0.12706469 -0.6036509 1.2815692 5.4706316 5.3630657 4.1470137 4.9221797 1.7030407 -1.4453354 1.3925451 3.1384027 3.0181427 4.0480757 -4.637383 0.75249106 -4.001692 1.9060715 -1.0814649 -1.85288 0.73322225 4.236167 -8.5880165 2.5338764 -1.9781308 -0.81676424 -5.68586 5.667827 -3.8115842 -2.7176127 6.4144125 -4.7487917 5.4493313 -14.980532 2.1979446 -7.1717906 -0.43947363 -4.9497995 5.354479 3.0003662 1.2655344 -0.8372564 -3.882635 3.4457502 -1.1452881 10.564556 -2.8684816 -7.7934613 -5.882648 -2.0681975 -2.0392916 0.67697364 -3.0033584 3.0649707 3.5940933 -1.1030126 -0.9619931 -4.8054414 8.207386 8.971305 1.6064905 -2.028168 3.5347965 4.351338 -2.5731492 8.777443 -4.4717197 -8.160522 -4.4669666 3.1381433 -5.0587897 -2.2207344 -3.3146188 2.480008 1.7229161 5.8023033 -3.3662105 8.532052 -2.7452645 -4.3732433 -1.7138819 1.0084376 1.9408642 1.4921494 12.346494 0.3079913 -0.30956295 5.8669305 -3.5045786 -5.7883277 4.4623528 -2.0818996 0.8738377 7.9254174 4.729295 -1.4695847 -3.788674 8.077443 6.388373 6.016384 1.0503289 7.124379 -2.2536058 3.0207906 -4.6004295 2.0286481 0.54013276 2.2019358 2.8552458
|
56,600,676
|
Lobophytumin F is a diterpenoid isolated from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbotricyclic compound and a ketone.
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2.7854197 4.420557 -2.1341445 -2.178476 -3.3563478 -4.4233236 -3.2220802 -0.55271244 -1.5105101 6.372971 3.6266341 -7.3668675 -1.0293815 6.939307 -0.54411966 1.0857573 6.3347797 -3.0700502 -7.3655696 4.26177 -7.0967603 -6.551604 -5.7846756 -2.6807272 -6.0811973 0.9854519 1.4068824 12.938099 -0.32579133 -3.7189875 2.0585804 -1.7927355 -4.352168 4.602807 8.325097 -0.5747478 -2.1485384 4.158552 -5.0409875 1.91281 -3.5127687 0.122383356 5.990954 -1.3926558 -4.4149914 -5.269224 1.9104645 -0.9868769 -0.35094532 5.502225 5.1925626 -1.1742015 3.5513167 0.15415952 2.033609 3.250763 1.0976993 4.156586 -0.4730367 -1.163033 2.059888 -6.422054 -0.16044378 9.494499 -1.6484951 -0.20162949 4.7770233 4.1124754 2.9982872 -3.1550643 -3.3516552 4.5468564 -5.638785 -1.2035291 2.5596259 -3.2148144 -3.561953 6.903343 3.8642356 5.0218983 -4.2026935 0.27625132 -1.7208188 6.8082805 3.023669 -6.2847447 3.4812093 -2.647331 11.212888 -3.6212707 1.123126 0.5428609 -2.7022023 2.070364 -3.850662 4.701472 -1.307885 1.9721714 -2.8013191 -0.94407904 2.7283993 -5.7845087 -5.744822 -0.31786865 2.6128182 1.9712491 -5.9733806 -3.8784056 -3.4564505 6.120048 -5.6329083 -0.68734455 -1.1839397 0.6226589 3.422333 -4.0895495 0.06665482 0.58152103 4.378713 5.569345 1.7932844 3.0049837 -3.1527069 -1.5068853 3.7769957 -8.727306 8.308965 4.913989 -2.532594 4.7880335 6.4000607 -1.0497637 -8.6005125 2.2949657 5.3126426 -0.5119051 2.1133926 3.6331825 8.815011 3.6998315 -5.9108605 -0.8772611 -1.2368884 4.8718386 1.8326261 -5.700924 -2.9640012 3.9123683 -5.207035 -0.40340954 -4.12123 -1.7103997 -7.4816337 3.7938101 3.8602667 -3.0426424 3.5210161 4.4204135 5.2369742 -3.3193476 -4.9374843 2.4821358 -3.3656352 -5.6751375 -7.34292 -1.8269814 5.982313 2.357374 -2.9648657 -1.2757969 -3.1320658 4.9530187 1.1341279 2.3362694 -2.8727767 -3.9057064 1.9294701 7.197272 -4.0926037 -2.613875 0.9346756 3.9114733 -3.6492043 -0.3957862 5.4872894 -0.16077499 -4.328082 1.5217601 4.0322347 5.4435077 6.911714 6.9395766 2.601204 -5.1771293 0.548953 0.42235965 5.641267 1.9990053 3.0604649 2.8224602 1.3081656 -0.45464247 4.8413544 5.6054516 2.7363987 1.075443 3.0484405 -0.7010424 2.5920618 4.058061 1.1691223 -2.434671 -2.932547 -4.742689 0.11745185 1.7941356 -0.30660564 -3.5763917 1.1668516 0.35205752 2.2799308 -1.194484 -2.4221218 1.4773724 -5.3706503 -2.9007723 -3.6268249 1.3498572 -3.5602925 5.8753176 2.1767056 0.37164646 1.5512275 -2.6942492 4.0822225 2.4779358 3.868038 -0.07616117 -1.0665605 -5.666102 -4.286403 0.31903654 -0.36991355 -0.008797638 -1.4759189 -0.67734253 -1.9167001 2.7021136 -2.9374123 -3.475331 3.7745676 2.498327 -2.6393502 2.6750126 -0.5038593 4.123782 5.0967984 -2.9626927 0.07939193 3.1094928 -2.8637395 0.20902435 -2.655257 -1.7089326 -3.529941 0.019161686 1.4438744 -1.7649738 4.1290374 -0.91369814 -2.5399184 -3.1952143 -2.912186 4.6468186 5.3358216 -2.2212296 0.237803 0.1038284 -1.2897031 -6.4915695 -9.884581 -1.6894023 -1.5787169 1.7848479 1.5157695 -4.0189643 -7.0352383 -1.5778873 6.023609 1.2724164 3.004536 -0.102913454 8.254153 -2.0463347 -3.1743174 -10.238036 0.7290154 -2.2003877 -0.4044804 5.236546
|
3,081,372
|
Angiotensin I is a ten amino acid peptide formed by renin cleavage of angiotensinogen. Angiotensin I has no direct biological function except that high levels can stimulate catecholamine production. It is metabolized to its biologically active byproduct angiotensin II, a potent vasoconstrictor, by angiotensin converting enzyme (ACE) through cleavage of the two terminal amino acids. It has a role as a neurotransmitter agent and a human metabolite. It is a tautomer of an angiotensin I dizwitterion.
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-3.0475678 18.786926 -1.7090193 -30.987823 0.9976995 -36.647213 -16.244806 11.372945 -20.494682 4.948415 19.479746 -31.837677 6.2725773 0.6299562 -0.35383415 -13.357417 -0.791036 -0.3154453 -31.15544 17.787512 -31.175344 -11.829661 -11.833054 -26.214582 -11.898319 4.830483 11.855242 21.993275 -17.838675 -22.939442 2.5725796 -11.961168 1.111007 19.169043 9.2140255 12.370789 1.3088579 10.758636 2.5274532 26.793108 -12.061347 -2.4166632 -4.154075 -3.7558622 -33.109943 -8.814734 9.490568 2.3062563 -9.27297 21.710747 23.10115 10.429607 2.6609538 15.181655 12.499964 -4.1205025 10.673301 0.03155428 -11.783071 -8.441832 -4.2276535 -15.607402 21.635822 15.884724 -19.002317 15.797801 13.728423 9.971998 -0.74713826 4.577702 -0.7445654 23.638302 -26.831528 -2.6602416 -13.95719 0.013869137 -19.715763 1.3216151 9.887952 32.372486 -21.77959 -12.744723 -9.219234 24.023863 13.863945 -14.23866 9.329927 10.608595 28.199348 -2.2875123 -5.9479127 -5.288768 -9.883479 13.034041 -4.936921 8.934174 -2.2899652 1.2548021 -24.63881 6.3050184 4.677504 2.5875921 -19.891422 -17.376856 9.285337 -13.501509 -6.9781084 -6.134108 -5.278107 23.415493 -20.08966 -23.453941 -22.041769 5.8901505 14.33533 -13.434982 15.220965 19.608398 13.157207 23.213808 9.549219 -4.1649666 -21.058062 -0.008524804 24.824074 -29.8972 38.074135 39.850487 5.9215117 8.330468 41.59397 3.9094234 -29.74475 24.752768 25.874992 -4.881372 -9.941942 -11.232759 38.760933 5.4887094 -5.8501 -12.244894 9.190971 24.194427 36.179996 -40.132862 -4.1639333 16.185053 -30.205751 0.78179514 15.158561 -4.74351 -27.497118 7.2989144 -4.7864766 -5.0019293 22.098143 11.425727 22.769144 -19.787216 -27.393406 2.2679343 -17.536957 -26.344639 11.038328 -29.683002 45.67496 12.784438 -13.869703 -4.8064227 -17.08909 14.998466 14.86578 2.7157698 0.5714765 -18.367916 35.80615 30.029564 -39.415752 -42.208237 28.970877 -5.7302504 -18.170427 9.272565 28.55309 6.7954345 -16.682915 9.499138 9.760839 22.286533 40.925735 20.678997 7.686557 -20.539795 -16.092102 0.28184706 11.950528 6.7512956 5.460484 -8.991736 -6.3087034 -27.284533 8.722109 16.567469 -4.095744 -1.3558269 20.374342 12.577034 24.11003 22.192627 7.9977 8.384578 7.1176085 1.4654982 14.026467 16.519327 -24.984785 2.9286027 7.627164 -0.16880248 7.1058793 -8.287723 -21.12927 1.8066341 -36.188446 4.2302823 -1.1305813 -1.4271836 -22.027687 12.506948 -2.8802013 14.246842 -21.064554 -12.90255 12.215381 13.288815 11.144566 1.1080556 1.1861196 4.623305 12.355693 -2.5414367 -7.1546674 -4.6675067 6.942143 -16.013811 2.5463645 -1.6642972 -19.191708 11.759322 26.731445 17.764347 0.8324213 13.148233 -18.055239 7.036561 27.070923 -17.196163 8.031218 -7.919113 2.6986177 -18.307524 -13.030576 4.8465514 -3.3191926 2.0350196 5.5696692 15.647679 22.604944 -4.4906344 -6.3957205 -2.2362118 6.739213 23.356499 34.512142 -18.47924 2.9458842 9.567214 -12.856056 -6.642003 -21.780392 -8.102039 -10.446722 19.509735 27.59293 -6.2300158 6.68174 1.670185 13.0229225 -11.428559 35.166763 -1.5432483 20.76569 -17.844242 -7.5089884 -23.285406 3.1987581 -0.3086479 12.914451 12.103723
|
16,218,971
|
N-(alpha-L-aspartyl)-2-naphthylamine is an L-aspartic acid derivative that is the amide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is an amino acid amide, a N-(2-naphthyl)carboxamide and a L-aspartic acid derivative. It is a conjugate acid of a N-(alpha-L-aspartyl)-2-naphthylamine(1-).
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-2.0814922 4.165283 -2.001511 -4.28971 1.4180018 -7.7347903 -3.8995693 3.8600621 -4.753627 1.7448937 3.6155062 -5.6357512 1.2933939 1.1483808 1.6898999 -2.655988 0.8772413 0.18243995 -8.096249 4.2958055 -5.472939 -3.1408167 0.6128002 -5.7810364 1.1224117 -0.06631276 -0.12883031 4.4906735 -3.1606755 -6.0361013 -1.2264113 -2.2778802 2.4568996 3.6548061 -0.58720326 4.6230803 1.0576866 3.4650917 0.8693647 4.1330695 -3.4737358 3.1076698 0.93081903 -2.6347222 -4.4134502 -1.1579516 5.110803 -1.6906778 -2.6696239 3.6571448 5.753803 1.7089909 1.8656789 2.705543 -0.8487284 -1.2389576 -1.0967463 -2.2780018 -3.1495373 -0.95897704 -0.10087469 -1.162559 2.5318954 1.9210901 -3.8461366 3.2343307 1.1631451 1.1936584 -1.4211901 2.1363702 1.2247939 4.0490766 -3.5037093 1.1843784 -3.1574929 -0.3056539 -3.3610399 2.7288983 3.4975903 6.6667104 -1.2950073 -3.7411098 -0.42461446 1.6175839 0.6571893 -2.5263026 0.24447468 0.036986172 5.08398 -1.0014424 -1.8607134 -4.1622963 -1.8779615 3.5416398 0.82609504 1.6139625 0.26358747 -1.192836 -6.3164487 0.6168016 -1.7136964 -1.453224 -3.2874842 -2.952265 0.8898633 -1.2646608 -0.78075695 -3.8634148 0.58426815 1.78214 -3.8375852 -3.7982347 -4.818721 -0.997411 4.0217323 -2.733203 4.0681944 2.6316788 0.6933838 5.335169 0.6160218 -1.8651031 -4.682514 -1.7627943 6.4661183 -4.7699466 4.749369 7.237306 -0.5752566 0.17327605 6.1682935 1.1706713 -5.681846 1.8942995 5.3783154 1.2087115 -3.9248366 -4.223814 3.993782 2.8695374 -1.255179 -1.116661 0.2926368 3.9603212 9.387556 -6.4768605 -2.266265 2.64563 -5.5284524 1.3996509 7.839677 -4.491137 -8.760978 2.1316545 -1.4882064 0.523154 3.942207 0.82103705 2.0692081 -5.9984484 -2.9327044 -1.4268361 -3.5837607 -3.196991 4.078046 -4.6641197 9.756808 3.240919 -2.8526506 -2.7907145 -1.3613409 -0.61412764 5.0096016 -0.21995953 3.08775 -3.0525074 7.06476 1.5557673 -7.088869 -3.4666018 7.766284 -1.7646738 -5.4853415 0.44558245 4.8768697 2.6905835 -6.4972134 1.3053491 -0.7557915 1.8025177 8.43369 -0.3349231 0.70147526 -3.2319074 -4.8318186 -0.942673 3.823652 1.4695306 -0.1253717 -2.7313468 -1.7128599 -8.22034 1.8622184 2.6459885 -0.20682052 0.8866165 2.6320918 -0.7823469 6.2030783 3.731944 0.33797365 5.9270515 0.95026475 1.3241134 4.9650335 1.4362355 -4.432686 1.6540644 1.1020727 -1.5211294 1.6740515 -3.046584 -6.68707 -0.89234805 -7.3938966 1.9851439 2.659674 -0.044351637 -1.5198892 -0.20457605 1.0312983 8.038238 -1.0194703 -3.4821627 -1.6381886 1.0679662 -0.11694473 0.5592427 1.1046827 -1.8805138 1.5567397 -2.451412 -2.3514671 -0.41552582 -0.3075097 -3.0028 1.9613216 -0.6065074 -5.315571 2.276236 3.991912 5.551909 2.177917 -0.2320282 -4.9653983 1.0536597 5.6540775 -3.3372939 1.392455 -4.381702 -0.9723501 -4.2060885 -2.9387848 2.5998714 -3.5906503 -0.024425179 0.04893467 1.7943461 2.4482908 1.5614421 0.25369546 -0.61003184 2.9094107 6.901097 8.179671 -3.4568148 0.90832496 3.7094584 -0.22402039 -0.75131315 -7.1313233 -5.1981053 -1.6696551 5.500934 4.074242 -2.3529842 3.943059 -0.5466197 4.301726 -2.163256 5.1427407 -0.81065595 5.3745327 -2.9375982 0.5947503 -5.2106977 1.3044893 0.48156172 2.545724 3.9658716
|
21,123,756
|
Androsterone sulfate(1-) is a steroid sulfate oxoanion that is the conjugate base of androsterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of an androsterone sulfate.
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6.697135 4.1048517 -2.1372414 -1.5580692 -3.1987011 -6.7226677 -5.654761 -0.29063344 3.205009 7.7496276 8.718616 -5.2373676 -2.6648045 10.900642 2.8336017 -0.6197736 9.654529 -2.0164733 -9.457592 7.948153 -7.93729 -7.2951927 -7.855602 -0.80627775 -8.232589 -0.041013643 0.0407795 14.542375 -2.7553384 -4.0540366 -0.075979084 2.4386547 -1.763244 6.6513624 10.146252 -0.12767209 -2.4190118 4.995166 -5.0231977 -1.7897446 -5.6773257 2.6537907 12.040499 1.4456922 -1.1417571 -2.5427186 5.3767977 -3.5450373 -4.2009306 6.127168 5.676733 -3.953788 6.447224 -0.2916291 0.7665855 7.8838377 -1.8424593 6.2858496 -3.547343 0.106040925 6.8137474 -4.856859 -4.2201424 8.646284 -5.4669285 -1.6375773 2.0219302 4.4023647 3.8257856 -3.367478 -4.7504406 0.84177387 -2.4708657 -1.166194 3.9489455 -7.0676165 -3.724959 11.124646 5.9145722 6.5866685 -2.551909 -3.4694903 -1.0190457 7.3695765 1.7552679 -7.3422084 1.9624239 -2.9242601 12.27758 -5.0561323 5.336948 -1.5754449 -6.327621 3.3264563 -3.4163742 5.125793 0.73376465 -1.0124707 -4.1721563 -0.6383804 -2.2088697 -8.556925 -9.178561 1.5837734 6.632657 4.029836 -8.451468 -10.804289 -5.73235 7.9331884 -12.131929 2.8747027 7.7933307 -0.5253072 7.9687896 -4.608385 0.14780006 -0.9452038 4.3885903 8.756567 4.3590903 2.6496696 -5.724409 -6.0654836 9.280202 -10.410429 10.540072 2.213894 -3.2901056 8.457121 3.5279887 0.59205425 -8.162977 3.6649737 6.6819777 2.602781 9.436184 2.705833 6.0127835 7.966894 -7.0034347 0.4834222 0.55480087 3.5755086 2.2766316 -1.1550561 -6.815322 7.375744 -3.019841 -0.35703844 -1.644575 -2.3537312 -2.7505956 -1.3938063 4.490839 -1.212027 5.2829103 2.2515745 5.3515134 -2.5026388 -6.817535 1.222468 -9.338615 -0.86406463 -10.695357 -3.861861 8.796822 0.9575538 -5.7625875 -3.1586359 1.3685098 3.0997248 2.2740223 0.68937904 -2.9201417 -1.570846 0.8430805 9.275986 -0.98372585 3.5729012 -2.7817538 9.552232 -6.7859144 0.5527313 4.6701937 0.78605366 -0.16803613 -0.22471845 3.0912962 2.6187863 7.9170647 7.6068945 6.4421835 -4.4396005 1.1656663 0.88156873 7.1215343 0.06810955 0.841037 2.9967835 2.5547676 -2.1792526 7.905244 8.070564 6.5019517 7.9150114 2.3285358 0.5298092 1.3508517 8.242887 -1.8052397 -2.1325185 -6.369094 -4.4279537 2.7368429 2.5719576 1.9490129 -6.575274 -3.9600515 1.3173229 4.015752 -6.678619 -5.0986614 0.61119354 2.3586764 -8.942514 -2.2866373 1.2033677 1.2329929 5.417607 -1.1977402 0.38982284 5.8533525 1.021168 1.03274 3.622776 4.992342 1.4055811 -1.6217712 -7.4940257 -4.738571 -4.1466956 -4.1549945 2.0499134 -6.3715744 -0.3743083 2.587099 4.7204723 -2.4224098 -5.298615 1.6106479 1.9732215 -0.5439213 1.2504219 -2.305805 7.4198337 5.513003 -5.7354646 2.1299312 1.10488 -5.602044 1.8254712 -3.3108685 0.80175126 -6.4426217 -7.0337434 -0.56634766 -1.6401371 5.16569 1.650492 -1.2776804 -2.2440178 -3.7216852 8.986537 10.059091 -1.7861114 -0.8429837 -4.4522777 -1.1279324 -8.377772 -9.648699 -6.2572427 -0.884711 2.9111035 2.67129 -10.096984 -8.783526 -2.4214582 11.367646 4.021566 3.6648993 -3.8590698 13.475074 -0.20427683 -2.4204693 -9.979116 0.6377038 -3.3043234 2.7049227 5.5597873
|
52,921,883
|
Eoxin A4 is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).
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6.0037146 7.9734344 1.2197356 -4.6327558 -0.49581897 -6.350452 -5.6764603 3.5351381 -7.5790896 6.8556757 9.53839 -6.5144987 3.7439363 2.7526934 1.8748965 -5.906621 5.855107 4.4020123 -14.010102 3.7352712 -1.7396853 -5.3986897 -2.5843124 -8.45927 -6.252976 4.605776 4.3071475 10.587449 -4.14073 -7.535569 -0.29114786 -3.1959102 -2.6272569 5.729746 13.5330925 5.654661 -0.9466707 7.1594253 1.2744844 3.0121777 0.26743385 -4.3224554 0.47931126 -0.0837661 -7.129352 3.5376387 -1.2284285 1.8958799 -1.3027382 2.745227 6.4093966 4.8453865 5.045491 5.2270136 0.9622414 -4.1223125 -2.4649296 0.4266917 1.9949037 -4.4287143 1.630514 -7.1990237 -1.1981751 9.9596815 2.459749 0.2110185 2.5703127 0.32844388 5.31842 -9.038932 5.3898077 -1.1668292 -6.0051866 1.4284272 -0.6097527 0.5295134 -5.2687044 8.201229 2.1511586 3.266937 -4.2906556 0.17258617 1.0881395 10.339378 2.0161803 -1.4056156 -2.0309496 -1.3583602 9.45122 -6.125778 3.4014356 4.320857 7.0799694 -1.5624312 -2.0616634 -0.18890074 -0.6146922 -0.33439928 0.91421056 2.478104 4.2629027 0.02202499 -6.410784 -1.1173421 -4.3472724 7.189082 -0.9067986 1.220658 3.814359 5.8468556 -3.990861 1.7022694 -8.827716 -5.429549 0.24320003 -0.6206984 -5.8608303 6.9158516 5.84127 9.181445 11.218635 0.2157718 2.3443527 1.0222635 7.5034947 -16.955023 9.407062 9.60904 -3.9880066 8.145584 8.209272 -4.588049 -5.453581 4.9618115 9.149253 -4.1701913 3.1275537 1.4455395 11.517094 5.1482015 -2.266827 0.44428998 3.0287337 5.1273775 9.146379 -12.7836 -5.3260202 9.336324 -7.360424 -1.5415472 -1.1908379 -1.4479014 -8.512514 3.2396019 -0.20458925 -0.6418454 1.3576593 8.841323 13.670959 -2.491154 -11.870673 5.780529 -1.1332873 -4.8065205 8.380617 0.050291836 6.040366 11.151838 -3.8315825 4.1864057 -0.027665995 9.048793 -0.05018896 3.204119 -3.0662482 3.042553 11.421673 3.715106 -5.1587753 -4.0662313 1.3630586 1.8621244 -7.469501 -1.0769132 5.6942606 3.161718 -4.3898673 -2.920855 2.8103187 5.053908 3.0645738 10.279994 1.2457904 -1.9739863 3.5822644 5.8522077 6.4399605 2.9079492 6.566891 3.1197894 0.5340916 1.5522612 0.97946775 1.3832874 1.7290356 -5.2065053 0.9664785 -5.192149 2.621638 -2.034886 -1.8160391 2.559493 6.2180724 -8.719944 4.672304 -3.2643201 0.4168463 -6.3209043 5.5655293 -3.8709238 -2.5375793 7.8333077 -5.3555746 4.4170423 -12.79819 3.1387348 -8.154862 -0.6568381 -2.8837218 5.4496083 3.2151475 1.7044938 0.86350787 -3.3481688 1.1651069 -1.1157119 6.9852705 -3.3822021 -6.9144187 -8.489785 -3.7681746 -2.1876585 0.30835316 -2.9611232 0.33862567 5.106522 -1.2406498 -0.7352427 -4.1145205 7.456499 7.4040112 1.6198498 -1.2662723 2.1707194 3.3816366 -3.3239822 8.703287 -3.5600524 -9.63995 -6.1239834 2.7582326 -6.4236507 -3.2005534 -3.5984552 1.3942139 2.2209213 8.139213 -3.5343337 8.045975 -1.3583741 -4.9629607 -2.218666 1.5940735 1.1996752 -0.25695068 10.896459 -1.1139718 1.3940125 5.825064 -3.688471 -7.4630523 5.002492 -3.133855 1.5502311 6.2665253 4.244103 0.092857875 -2.7033103 8.237959 6.980294 5.5567365 1.2392625 4.928035 0.16693011 2.563854 -2.77248 1.8992996 1.4775687 3.2736602 3.9518328
|
6,857,410
|
UDP-D-galactose is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-).
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0.35320926 13.875584 2.0270262 1.8830769 2.7273223 -23.048094 2.0112846 6.1798344 14.147649 3.3052034 2.7447495 -8.743876 -7.4868603 14.120913 3.4649024 -3.0938225 6.19514 -3.4386656 -27.22778 14.18016 -9.437588 -14.069445 -13.450329 -5.5256386 -11.024449 0.8831812 -0.48638666 8.556777 -1.1266989 -8.073742 -0.045280382 -0.04056754 5.106957 9.18881 18.493837 1.7629229 0.6054106 9.067707 0.21660225 -3.2183964 -9.966464 6.135899 -2.8301883 -3.5218446 -8.811287 1.0483781 2.862939 4.412306 0.04184954 12.87502 12.647315 -3.5994954 7.8414383 4.1277366 13.492377 -3.6064377 -4.3616147 1.3501896 -7.754261 -4.1240416 3.003492 -5.7940035 4.4976277 8.081786 -6.4529424 1.1114326 2.5499454 4.94107 2.892762 -5.635582 3.0170374 6.3976583 -11.9673815 6.449965 0.53252155 -3.2807055 -16.704033 13.017989 0.8457693 4.188464 -5.474084 -10.10946 -1.7987095 2.6553688 -0.21399094 -1.6373638 12.941075 4.593766 8.8786335 -7.2430143 -2.0191476 -3.1158588 3.2160926 2.1318305 -4.325354 -2.4092455 11.06878 0.017676743 2.4610813 -2.8046825 7.352596 3.2667472 -15.705584 -1.6885731 7.978969 1.3350781 3.30687 0.18526423 3.1472 9.51862 -9.944016 -0.25266266 0.7866998 -2.2871675 16.15903 -6.5602384 -2.865838 0.61886793 11.9074745 8.149698 11.882106 0.9018933 -20.0909 -3.1170802 7.664593 -18.292616 19.46346 10.402694 -7.275286 12.997278 3.4657588 4.5569525 -14.448082 15.007707 26.33595 3.2760055 10.971265 -0.39994565 16.12024 16.495878 -2.9337668 -1.8077476 3.9650578 6.690836 25.109404 -6.984908 -6.33594 20.122377 -14.794709 2.7878594 14.003458 3.1500542 -19.22444 0.8939737 -1.7932634 7.373477 19.403532 12.081096 17.356617 -7.82314 -13.551223 1.3365583 -16.806606 -2.531599 5.7709823 -7.731951 30.969381 6.808264 -11.285572 -2.7781286 8.52331 9.946157 11.032599 -5.6529565 -1.7612078 -1.7796547 16.091356 8.283601 2.6912632 4.318031 -8.015843 0.78478515 -9.298271 -1.4393 5.923455 -4.971862 3.2458735 -7.5079246 1.7582389 -5.5248632 10.704721 6.4164 4.3104644 2.0725012 -2.8854852 9.397234 3.749225 -2.6043494 -4.132728 0.26251537 -3.2760592 -5.851593 8.016906 13.331771 8.362012 3.876564 -0.98361695 -3.0445464 4.7530756 10.637592 4.8674326 0.2812203 -6.7163663 1.5012729 -3.6207452 7.4168077 -1.5709095 4.8288746 6.9857745 -6.332739 -5.0802364 -9.760265 -3.0799894 6.4974637 -5.72338 -11.568158 -8.899573 -0.88340324 4.5423274 -2.050771 1.3147336 6.064403 1.9658393 3.5577497 -5.85536 -2.0074506 12.95805 -1.2517064 -10.110117 -6.1340404 -0.49898738 -5.579985 -4.9694433 -2.3412604 9.774648 -0.36404368 1.5757446 -6.709295 -1.7002195 -2.27743 7.141426 5.4906325 -1.6529796 4.13458 4.7822495 10.831638 -1.0773019 -16.948729 -7.157514 2.6924198 -6.8987365 -4.6836033 -0.83447045 0.6492034 1.3387251 -5.23426 6.4810295 2.13113 5.4402127 -1.5769491 2.160506 3.1956415 3.4548185 -3.5781593 17.25625 13.727214 0.4736603 -9.921995 3.1716313 5.190437 2.6737173 -7.98228 -4.466838 0.1113348 8.682132 -11.378073 -4.330565 -7.3032813 10.561768 1.4211085 2.2333694 -6.9850564 17.613705 -4.7281547 3.5941973 -11.568298 -4.7360096 -1.6056627 6.409024 6.2187176
|
7,408,102
|
Glycyl-L-proline 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
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1.4093859 5.8803496 -2.0013106 -5.425482 1.3950208 -8.081443 -6.840299 4.0222073 -5.5296946 2.7612534 5.2342567 -5.855092 0.1363168 1.564486 0.95653576 -1.7988429 4.4226837 1.4547331 -5.669589 4.9209137 -5.7310286 -0.8880877 -3.7104366 -6.596291 0.105516754 0.3744659 0.73440754 7.7937818 -3.024261 -5.0203643 0.040182546 -0.68141454 1.9213728 4.6518793 1.2878959 2.2370057 2.4622421 2.5265234 0.85580814 2.6565275 -4.6896133 1.9350808 4.0565515 -0.86598897 -3.663907 -1.2409852 5.828604 -3.2652597 -2.101722 2.7614555 5.428546 1.0175 1.0501615 1.3199623 -1.6529198 -0.5180245 -0.5114529 -1.6235062 -5.018541 -0.7238165 0.7530613 -0.25479138 1.423522 2.2394142 -3.7301314 2.7184942 -0.3397113 1.153507 -0.72631484 2.5595894 0.38442317 4.479596 -3.619342 0.5151957 -2.3248959 -1.3519033 -3.7075272 4.9807415 4.903386 7.7506394 -2.8404367 -4.5095167 -1.1775264 4.3299394 1.3173928 -4.398536 1.1874264 -1.1885214 9.042602 -2.9299045 -1.3072575 -4.477081 -3.5252576 4.7528706 -1.1517268 2.763166 -1.5440788 -1.8122189 -6.4319 1.305111 -2.0190573 -3.7436526 -5.5240874 -1.9453683 2.3443487 -0.35884815 -2.255773 -6.5579576 -0.45132852 5.228258 -4.0261197 -3.2221875 -2.3772178 0.9775052 7.149082 -5.8510065 2.7743115 2.4723825 2.2669933 6.5620728 0.3246581 -1.3978021 -4.2730823 -0.6317564 7.7747993 -6.867213 7.3827877 6.95016 0.83520764 2.6837363 6.254421 1.5794046 -8.503313 4.912657 6.853111 2.1041753 -1.5192734 -3.0355396 3.3362765 5.010771 -0.6611219 -1.9781822 2.27313 4.820298 7.9957175 -5.810444 -4.0295815 6.1122093 -6.7016172 1.8160514 7.118245 -2.7765543 -5.952917 0.57091933 -2.2563796 -0.9750862 3.70015 0.6087319 2.5352507 -6.05653 -4.616282 -2.646171 -7.6157765 -3.8274891 1.6069521 -6.447309 11.444589 4.106293 -3.8495355 -3.9459543 -3.5367362 -2.5736034 5.945002 -0.88166714 3.6972632 -4.2379885 3.340681 3.5861273 -8.92768 -2.0689938 8.690376 0.34423876 -4.6553416 1.2473749 5.2473025 1.81015 -4.373167 1.3804611 -2.901532 3.0327969 9.918056 -1.5663669 1.7574079 -4.0054255 -6.593422 -1.1317084 2.8528814 0.98287916 0.084522575 -0.712848 1.7402841 -8.80579 2.224785 3.5342987 0.5345932 2.633726 3.082908 1.0535635 3.8298142 6.486218 0.7473569 4.0624723 0.096820354 1.4308177 5.775933 2.6733336 -3.7800324 -1.414499 -1.999113 -0.2794283 5.4687214 -5.026513 -7.1950445 -4.3150334 -5.927318 0.28390235 2.4188468 -1.9154971 -2.0200484 0.4341301 -0.99244004 5.222239 -1.2149253 -2.4308152 -0.5190543 3.7881122 -0.22597966 1.7245471 2.271985 -1.4406433 1.2517213 -3.8517213 -5.056773 0.4287897 -3.0614877 -3.5066197 2.9949145 1.2149602 -6.1461554 2.7454877 6.2252464 6.284323 4.631183 -0.9701262 -4.926531 2.6506834 5.0145125 -4.882094 1.6300882 -6.415569 -2.5033162 -3.0149102 -3.8852704 3.0915546 -4.3916006 -1.6351986 -1.5003276 1.9536254 3.7839756 2.7811465 -0.2970317 -0.15715726 2.4231682 6.8007975 10.102883 -5.258093 -0.5218932 1.4878846 -2.7131193 -0.94819415 -7.9868174 -6.251281 -3.4068604 4.06306 3.1585157 -3.9548917 2.8208086 -2.1828427 4.240761 -2.694376 4.5271826 -1.1644485 7.3322287 -1.7259223 0.3974221 -6.912565 1.0643488 -0.9654055 1.2595437 4.7433295
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70,698,043
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Platensimycin B4 methyl ester is a polycyclic cage that is the methyl ester derivative of platensimycin B4. It is isolated from Streptomyces platensis. It has a role as a bacterial metabolite. It is a cyclic ether, a cyclic ketone, a monosaccharide derivative, a member of phenols, a benzoate ester, a polycyclic cage, an aromatic amide and a monocarboxylic acid amide. It derives from a platensimycin B4.
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2.6233208 8.552127 0.40451288 -5.9246907 -2.9557934 -15.936213 -4.8960657 2.3549109 7.2925444 7.2748466 8.078164 -8.497129 -4.688901 11.33122 6.498718 -4.177968 14.940491 -3.016089 -25.016903 9.891335 -5.378089 -19.868818 -8.837992 -4.855915 -6.830648 2.1058717 2.2783146 13.869988 -1.6469619 -10.735948 1.5304729 -4.6167445 2.7043314 11.861884 14.095853 3.2857733 -3.1132555 12.164498 0.0038833097 0.0090778265 -8.477377 5.3469057 6.298342 -8.582378 -3.8449206 -3.7531219 1.8210998 1.4855446 -2.9322784 15.675463 11.159998 -5.022959 10.922914 5.2118726 7.218716 6.373091 -4.2866135 5.2935796 -4.9596233 -2.992416 9.280834 -7.943229 -2.7860029 11.806477 -6.381947 -3.6461785 6.354955 7.7388883 0.66697264 -3.2267041 -3.2284117 3.7698982 -11.455049 3.6285963 2.204701 -5.4473996 -11.002511 13.662276 6.695494 11.368016 -6.556761 -9.09598 -3.6149971 8.940701 4.3653407 -5.6515512 4.051697 -2.3075013 13.843174 -5.4533267 1.7756983 -0.96861565 -2.2458332 3.4181504 -0.20847337 3.244525 6.6065464 2.877599 -7.5303855 -5.173419 3.8359911 -9.17963 -14.451361 -3.394794 11.582612 6.33997 -1.8103445 -10.681346 -0.8619933 8.752055 -10.783745 3.089284 0.6537953 -0.8967206 15.886702 -7.0801315 -0.62540823 0.6221103 8.245275 11.78564 8.889943 0.12962593 -11.020403 -3.9000745 13.850287 -20.793407 16.598932 7.9663553 -9.0236635 12.099428 4.409756 2.6157217 -14.982609 12.4668665 21.196466 5.656423 3.707872 -0.88960505 15.23469 16.084751 -6.105849 -3.3734324 0.14724094 5.642388 16.532389 -11.602884 -11.247454 11.804294 -12.45115 0.7260129 7.3284225 -0.6068269 -16.399939 3.880911 -1.051325 2.7074049 14.880489 8.713678 14.320491 -9.650569 -15.597405 0.20003317 -8.864569 -4.9575453 3.3238297 -4.172554 26.386187 10.283789 -16.28219 -4.685066 4.9840074 10.334649 7.542136 -2.4714005 -0.8103634 -2.4483492 9.792404 11.276888 -6.388009 0.8810632 -2.1204581 1.6740053 -13.463646 0.06402759 6.450955 -1.3054153 -9.03858 2.2023835 2.2446105 2.737269 11.420332 4.775563 1.8753877 -1.2426541 -0.37562397 3.044647 9.713299 1.6996778 3.119394 1.4919847 -0.49374497 -4.8940587 5.913606 14.0315895 2.425822 0.4964476 4.0031323 -0.6007963 5.24015 9.207768 -0.6803699 3.7181141 -5.7984133 -8.841486 3.441108 3.48884 -4.959119 0.23885106 4.079816 -3.0641544 4.525222 -6.9598713 -6.915629 5.7236576 -8.830192 -7.478281 -0.5907381 2.078979 4.534106 2.349388 4.0039797 8.017846 1.3557163 -3.8024971 -2.5744739 3.256688 9.083838 0.025784425 -8.322523 -10.504099 -1.3298641 -1.9066088 -7.7011533 1.0778291 0.8244829 -4.150326 2.2733898 -0.98000544 -6.1509705 -2.7650635 6.306571 5.555659 -3.5380685 1.1605767 1.368897 7.7061386 6.3330884 -10.386053 -0.8824333 -3.6103938 -8.4960165 -6.9320235 -3.2030966 4.030421 -3.7922835 -5.990228 3.5338714 0.8327563 7.6546545 -2.0619996 3.510217 -0.66382086 0.3960911 11.674362 16.897923 4.780252 0.95342493 2.4878547 1.2251339 0.11536184 -11.342467 -6.659243 -3.550626 5.627024 9.079518 -8.65448 -7.272681 -1.5498228 14.842424 2.051632 8.095888 -4.7118335 23.184992 0.09381634 0.043563362 -17.611612 5.8941207 -4.2028213 6.2826753 10.475012
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70,678,824
|
Beta-L-fucosyl-(1->3)-N-acetyl-beta-D-glucosamine is an amino disaccharide consisting of a beta-L-fucosyl residue attached to N-acetyl-beta-Dglucosamine by a (1->3)-glycosidic linkage. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
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-3.4561815 4.971529 2.4495213 -0.7028685 0.09927674 -16.194715 2.2196665 -1.2381091 9.699882 3.899209 -0.515062 -3.9512262 -8.108229 5.428212 4.0584936 -1.1606265 4.9029355 -7.8087983 -19.57324 8.765369 -4.9800835 -13.791971 -8.998228 -3.7094972 -6.808474 1.9226272 2.1020977 5.0360403 1.6972654 -5.5897007 2.3497534 -1.6719209 2.3221288 7.3971786 13.850722 0.546582 -4.4435635 8.037261 1.9065547 0.46441567 -8.712343 3.6201744 -1.4509234 0.55682707 -2.6371548 -0.5231371 -0.73252326 5.5656133 -0.62567693 17.47581 5.889826 -2.5245702 8.643674 0.764416 13.027607 0.5333423 -3.4550118 8.799056 -2.7650032 -1.4849024 4.1174397 -5.7533855 1.6190422 4.358885 -5.6548405 0.55662614 4.189594 3.9818933 -0.861851 -6.355112 0.8560174 3.6153798 -10.034248 3.2165964 -0.12108167 -5.820919 -14.44762 8.579214 0.12573525 2.1819196 -9.046736 -5.9623117 -4.7905245 2.940389 4.7434683 -2.5114293 7.1515594 1.2843211 6.5580235 -2.4533641 -1.7423291 0.03769697 -0.3654736 3.6459274 -1.9328245 -2.916461 7.1552916 2.6017995 0.5926475 -3.4614651 8.189346 -1.5010539 -11.1937895 -0.43487126 8.274847 3.117076 -1.9479233 1.1608095 0.97966075 4.346286 -6.973266 4.844241 2.7229283 -1.5471663 11.652601 -8.421581 -2.5424266 5.1038647 8.153813 6.4711447 6.967555 2.641585 -8.330764 -3.3983326 5.580121 -15.42228 13.974159 6.7072396 -10.798882 6.983645 -0.0760774 4.271041 -11.347643 14.046901 17.180044 3.1462646 3.6474404 -3.095138 13.758374 11.613991 -6.1997833 -0.4694088 2.589112 3.574291 17.208113 -5.9727964 -6.5437946 13.138688 -10.804589 1.1339138 6.509482 3.2369335 -8.381016 4.0777206 0.32017392 3.2635226 15.210184 7.3227277 16.115828 -4.5094104 -15.194187 1.3788558 -7.1580086 -0.66793835 4.446071 -2.1097567 22.215532 7.024058 -9.707724 -0.33011967 6.9532647 10.059154 6.3185573 -0.601587 -2.7471352 0.16744085 10.535022 11.075677 -2.802155 -1.7177007 -8.806937 1.3394964 -8.406212 0.31011137 0.3580064 -3.4179366 1.5612304 -5.9603148 2.8621898 -0.56902623 5.8766756 4.435545 2.6286879 5.1268387 1.2723954 5.303248 1.8320382 1.0946119 2.073747 1.7349929 0.5873835 -1.2877051 4.41593 11.110479 3.627031 -0.3778401 -1.2592254 0.7607328 0.15939504 5.9100933 1.8905395 -1.9615644 -5.7258034 -2.777895 -4.1831794 7.0528474 -1.5218174 0.41608515 3.456501 -4.597557 -1.4603928 -0.3403612 -1.0293423 7.93821 -3.493579 -7.6951547 -7.665783 2.7350779 3.2879367 3.8753905 0.015179172 1.9298505 1.6398311 1.4105377 -2.337998 0.9958684 7.7843237 -0.80807924 -11.224553 -5.307433 -2.8983877 -0.6495757 -1.3390839 -1.9727741 6.82721 2.0315335 1.8667982 -5.419997 -2.3350782 -2.6756182 3.4007235 2.9400802 -5.4499297 5.781832 5.0256524 6.727253 0.60962427 -11.349317 -4.7516527 3.7562063 -6.076661 -4.530863 1.2202402 -1.0008357 1.1789484 -2.3124819 5.7002077 4.589789 8.731659 -1.5547241 0.8888957 -0.5150638 1.2007989 1.1636461 11.704967 10.734146 -1.7165728 -5.096515 5.8237114 5.6573377 -0.9604038 -1.906851 2.7103107 0.9277991 7.6660423 -7.2989135 -4.9059386 -3.2906322 10.112302 3.1655002 4.3153934 -5.735236 14.266169 -2.0785935 2.434103 -13.068061 -2.0095696 -3.1322622 6.5215383 3.1589105
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71,260
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Flurithromycin is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.
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-2.8279803 7.0700555 -4.0902786 -1.1804221 -7.922511 -12.118036 1.4489554 -2.7820442 9.692428 10.327454 8.388226 -6.8161654 -11.145122 19.723036 7.6946273 -1.2772311 18.4983 -8.467098 -34.10085 12.837504 -7.4460354 -26.35106 -12.884062 2.5665648 -13.537826 4.3890667 -2.7125564 15.4683485 5.364561 -16.855124 8.041752 -3.559155 -4.2507453 17.04257 26.803438 -3.1473112 -8.000698 16.12171 -8.04783 -7.1189275 -12.915479 12.147353 6.7902813 -12.131226 -3.1227908 -7.2072496 -1.6437596 1.9829059 3.0023012 19.942162 11.334952 -12.9282055 14.472525 -0.56109625 13.320945 12.497556 -8.930613 12.203573 -9.265948 -0.88444906 7.8840876 -5.8493714 -2.1150212 26.542885 -9.4531 -4.9051666 10.214277 11.150092 2.498841 -9.790236 -12.444176 1.860353 -21.180017 3.7398193 5.3644304 -7.0372615 -14.836659 18.95825 5.5692205 11.588197 -11.687243 -1.1248515 -1.750859 12.133783 6.6970468 -8.152313 10.254879 -7.3972983 18.022722 -8.468714 -0.72137576 3.8730624 -4.7391343 -0.034416124 -7.3645864 5.996688 5.777665 8.69839 6.009883 -8.323796 10.492645 -15.677125 -13.049205 3.275857 15.255464 12.279864 -1.8777047 -12.61756 -8.16197 12.374622 -15.078852 7.318733 0.88637525 -8.398822 19.631374 -11.163433 0.1082372 4.3081317 10.915294 10.19662 7.5519214 7.1209707 -10.147858 -0.9517733 14.704656 -30.932472 23.96819 6.0806093 -11.927642 16.292103 4.9545703 1.2926117 -23.722363 19.684946 28.559286 8.764647 9.7667265 0.5053502 17.799696 20.273468 -9.570391 -0.4815739 -5.525135 0.8097287 14.114696 -7.7172437 -12.020201 16.192842 -16.874947 -2.380731 1.1884294 2.3248875 -20.119083 7.8632717 -1.2356235 -3.052717 19.681341 7.680199 18.083574 -15.138316 -17.18067 2.741652 -11.507289 0.47022435 -1.2683278 -0.58584857 34.474346 16.89258 -22.325136 -4.518696 12.039841 21.08855 5.870819 4.6495953 -8.79745 -7.5528016 7.9504848 15.248453 -5.0766177 2.016734 -14.5162115 3.3817046 -16.530489 -0.015946403 3.2864192 -8.712522 -8.799299 4.316548 4.7251363 -0.96493554 8.489519 8.91448 3.074993 3.0973527 12.823493 -1.8488636 9.711488 -1.8277066 2.3417146 10.436513 6.3625894 0.35151047 6.708162 19.98456 7.0787425 2.2238636 2.9115672 1.1554527 1.4974568 9.302218 2.2311215 -2.5158918 -4.068471 -12.815975 0.6579705 8.879912 3.2980976 5.197574 -1.1312722 -0.44552907 -0.02066052 -12.165778 -1.4847379 6.6397552 -6.968308 -14.482779 -10.459368 3.5641747 5.434755 4.9000564 5.943921 5.221688 4.1007977 -1.4507453 -3.592113 3.0175357 6.221553 -2.7391434 -15.620644 -15.125478 -6.171408 0.16883186 -7.0563836 2.6995084 0.39830813 -2.1684568 1.9730713 -1.0033488 -5.312152 -13.871553 7.850733 0.7305757 -6.741998 12.201895 6.0799866 11.908953 5.6860137 -14.276621 -1.5730478 5.4245586 -14.818471 -0.68011063 -8.376514 -2.860598 -3.23193 -3.5623174 6.1933017 0.44978294 12.813919 -0.6316531 3.8241096 -10.428813 -0.46635503 5.916761 15.381273 2.6861222 -2.0244687 1.5508256 3.5754888 -1.8281884 -15.831729 -8.126676 -2.6314535 12.890992 6.0223575 -11.861487 -11.86647 -4.7911634 18.383224 8.832615 2.9218872 -13.032135 28.543804 0.07507306 -4.7500753 -25.822563 1.4966812 -5.465817 6.011294 11.764708
|
34,870
|
Amineptine is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
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0.17132898 6.8759513 -2.3588362 -3.3878603 1.0572915 -6.247007 -6.092214 4.225894 -5.4804053 3.5679832 5.0112724 -5.681372 1.048661 4.8159547 3.003061 -2.2342167 2.837255 2.3581405 -7.4292073 4.755152 -6.4528956 -1.379033 -1.9042176 -9.632958 0.37292004 3.7456574 -0.35094273 9.216271 -2.2636893 -4.7972097 -0.87267554 -3.0465875 3.3607306 5.4756317 1.809348 4.56948 1.4037001 6.823338 -1.3313481 3.430841 -5.703821 -0.46563217 3.9436417 -3.2669659 -4.486324 -4.0086727 4.665365 -2.6383603 -2.0782125 3.6777275 6.208976 1.0171343 4.08049 3.6076577 -0.23356575 -1.5137783 -1.5168048 -2.5523114 -2.8243897 -0.942614 -1.3247173 -1.9046948 -0.78150237 4.8721304 0.9990358 1.5809541 -1.7576765 0.9870322 -0.8147401 0.6403533 0.07121816 4.385278 -1.9607477 1.4123762 0.36794895 -3.1374223 -4.1446605 6.366455 5.551243 5.5592666 -0.65681845 -4.1662593 0.11538601 3.8258307 -0.4540299 -3.774552 1.2479284 -2.8689666 11.009587 -3.9663146 0.99304724 -3.0844865 -0.6053364 1.8693718 0.41513106 0.67108834 -1.4904375 -0.73894113 -4.4598417 1.1430426 -0.17264959 -3.2261913 -6.3011675 -2.1427221 1.4696681 2.1711135 -1.7088985 -4.060979 1.8673484 4.8746743 -3.5692048 -2.1934884 -4.225475 -3.141197 5.7159433 -5.150252 3.2139268 2.842587 1.8501043 8.117214 3.6133077 1.7799248 -5.840786 -0.8098718 8.859731 -9.837274 5.8587008 6.9055076 0.018215463 4.0803885 7.6348853 -0.46460146 -7.8750224 2.160491 7.4093194 2.994993 -0.5170357 -2.4685085 5.41717 4.073939 -4.5167356 0.25913936 1.5808058 6.430159 8.760202 -9.101289 -4.243901 3.722586 -7.558529 3.3519106 7.122027 -5.997325 -10.598751 2.5462155 -3.3570583 0.28880465 6.114175 1.7688396 5.306556 -7.0924754 -5.5549135 -0.24190857 -6.434088 -4.845196 3.8896317 -2.44198 8.852485 5.4504156 -4.00657 -1.0678145 -1.5596478 -0.26012087 4.229526 -0.10022047 1.2827955 -3.5513108 5.281334 2.8792942 -9.344123 -3.5637038 7.6195693 -0.010467991 -6.1155014 0.5111607 6.6301093 1.9129902 -5.769159 1.1572254 -1.4779323 3.6762211 7.1207056 1.7840502 -0.1669766 -2.4580956 -6.0104823 -0.967006 4.673483 2.0492055 1.5338839 0.14232302 0.74755335 -7.986618 3.974782 4.4852633 1.4854968 -1.4994025 1.0605165 -0.9107781 4.245724 3.2171931 -1.9909431 6.0219173 2.8972917 -2.8863864 6.060894 0.72582006 -5.2577395 -0.6882373 1.613693 -3.2085938 2.900016 -4.192297 -6.6933603 -0.15134361 -10.347607 -0.6097562 2.983143 0.11383207 -1.805641 -0.15644065 1.8980302 5.9741063 0.1987741 -2.7482107 -1.6324329 1.5886896 1.7977996 1.0833395 -1.2390838 -1.0631572 -1.4646448 -6.7315383 -3.460772 0.6689347 -1.4387555 -2.4711275 5.0672565 -0.87544656 -4.8383226 2.863999 4.193883 6.0020432 2.7547712 0.1444799 -3.103669 -1.0915351 7.460556 -6.652784 -1.7404956 -5.8871984 -2.135283 -3.8568525 -4.823366 0.7259244 -6.7369595 -3.3051333 -1.1231596 -1.2456273 3.6938555 2.2406461 -0.85181344 -1.8844593 2.748431 9.32144 7.6699834 -2.1376193 0.70306766 1.9785923 -0.87364197 -3.7453861 -9.601729 -6.804237 -4.128407 3.5108051 5.6790247 -2.993067 2.943807 -0.9614193 6.7079763 1.4324461 4.115728 0.78641176 7.252189 -0.66121066 2.2932997 -6.485869 3.7282147 -1.4983507 2.7862573 6.2098746
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5,280,681
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3',4',5,7-tetrahydroxy-3-methoxyflavone is a tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has a role as a metabolite and an antimicrobial agent. It is a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin. It is a conjugate acid of a 3',4',5-trihydroxy-3-methoxyflavon-7-olate.
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-3.3006167 1.5781891 -1.9549514 -2.7503507 0.50603133 -8.747292 -4.8220706 2.4496293 0.6582148 0.6167363 8.790047 -9.718611 0.05651641 14.051033 8.72501 0.31267783 6.5102043 -0.24527395 -13.20362 6.1813498 -3.795714 -7.013815 0.88532186 -5.920724 2.4801207 -1.3349462 -1.1530986 8.558038 -3.038998 -1.7188153 -0.051295966 -0.9114598 5.1094666 4.2616796 1.2997898 4.355384 0.12654516 2.176692 1.9119974 -2.8515258 -0.82420826 1.9086888 -1.6971273 -8.027838 3.6371899 -2.5837462 8.9747095 -4.6511393 3.415076 9.232564 6.243734 -0.42286345 2.7329464 4.92388 -1.9421743 3.0897436 -7.2929068 -4.2976384 -3.3164616 -2.0217395 -3.8092732 -3.3322315 -2.1990366 1.8701804 -0.6963478 -2.1712976 1.4764479 2.4622684 -1.7640257 5.840178 4.5207386 -2.365976 -0.7331021 1.4253927 -3.1118624 -5.733192 -7.7053266 12.558862 8.958346 8.136295 0.7280902 -5.31222 -0.29684886 -0.33655134 1.7945755 -0.99984634 -1.1256329 -3.2804384 11.59691 -4.4898896 -1.7284373 -7.4975424 -0.22262768 -0.27679437 2.8924613 1.3579592 2.2765615 0.3958394 -5.0377097 0.6550281 0.24870974 -8.836504 -8.42734 -2.417782 5.9212723 2.3668032 -0.40918416 -5.000366 3.0943239 -2.2692652 -5.8448534 -1.4284031 -3.1619234 -0.019001573 8.312047 -4.906486 1.0004922 -2.5562217 3.1406524 8.24837 5.2699556 0.8620029 -5.9425373 -3.031 8.765555 -7.1873035 5.1997027 5.6571836 -6.743405 2.3026228 2.8152013 1.7768196 -8.844516 0.15473294 11.880071 6.619025 -2.1922112 -4.16169 4.454791 8.875473 -4.196183 -2.7197094 -2.9533777 6.0238624 11.460072 -7.2974677 -1.3907348 0.46569467 -6.550715 0.3974886 9.226378 -3.2515821 -15.570068 3.6149058 -5.1484365 3.9878814 7.068633 1.3976989 -0.25578445 -8.859488 -3.4346614 0.6429891 -1.5507442 -4.133089 11.289819 -3.5881863 12.291159 5.442661 -2.0523434 -4.956638 0.8445624 3.3976157 7.04071 -2.8798363 1.6184789 -0.9265928 4.7744374 0.9135401 -4.437384 3.9468243 4.3800235 -2.6396456 -9.977977 -4.0325575 4.0671034 -2.9616861 -6.234825 4.135054 -0.39461237 1.9739777 5.4203506 -1.1133293 1.2511213 0.89478064 -7.839336 -0.59220743 4.2007957 -2.8997488 -2.517166 -2.849052 1.7826883 -8.868958 2.7874904 3.16702 -1.585136 -1.0061 -1.839201 -2.184622 4.769448 2.1166651 -2.8359632 6.475684 -0.13210937 -0.52261937 4.177245 1.1948036 -1.3791077 5.594637 -1.6800464 -4.4781184 1.9172468 -8.646508 -5.5614204 -1.895761 -6.4107428 -2.3426185 8.718017 -3.1238332 2.166449 -6.2905393 4.7231345 9.846841 2.7745533 -2.5422947 -4.927481 -0.58517545 -2.614922 1.2495588 -0.78658664 -3.5451667 0.86648405 -6.3385677 -5.4907737 -0.31023997 2.9877326 -1.7528481 3.8530734 -0.98424035 -2.6504726 1.7157226 0.5896655 6.458475 4.0150833 0.94416565 -3.9958074 -1.047178 2.5894458 -7.305926 1.9720608 -6.738464 -0.60646015 -6.36605 -5.8458195 5.3391247 -8.1446905 -0.013130277 -0.45188862 0.73454434 0.9323876 5.9151154 5.089005 -3.582848 -0.6804223 12.113774 10.038241 -1.449142 5.3932376 5.4217525 3.3570821 -1.4391307 -10.084467 -7.210934 -6.1418777 6.876952 6.6392684 -6.253942 3.9487283 0.36309054 8.282041 2.5105243 0.55288714 0.64390385 7.763887 -2.0961347 2.57025 -4.827394 2.7140863 -3.0905726 2.8754137 4.342281
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40,579,074
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(25S)-cholestenoate is a steroid acid anion that is the conjugate base of (25S)-cholestenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (25S)-cholestenoic acid.
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6.86088 5.1409593 -1.619805 -5.1149554 -5.3595243 -9.341886 -6.061419 0.43202266 0.98080343 10.189929 6.7798753 -8.954193 -1.4482579 9.7699375 1.6188941 0.33766413 6.963789 -3.4143097 -8.326354 6.670423 -11.309202 -10.143333 -11.054693 -4.345089 -10.4024 4.501244 2.201015 17.14896 -2.0974514 -7.661488 0.8219169 0.63863117 -2.5485349 7.0703497 12.743768 0.5615886 -3.0708923 5.404885 -7.7252326 3.7749634 -6.07504 0.03018856 11.931219 0.11576686 -2.804685 -3.936957 3.6698325 -1.4067645 -3.0896032 7.377402 7.9063854 -3.9731615 6.752269 -0.87358797 4.350397 5.355371 2.7635405 6.45421 -1.2097739 -0.12224524 5.9913936 -9.855564 -3.0233917 11.829506 -3.8201706 -1.4057592 3.3415308 4.378598 2.6876972 -3.9568167 -4.3507924 4.129922 -7.1956105 -1.4191353 2.7384326 -6.595872 -3.3612766 9.156743 3.191146 4.9199233 -4.629664 -2.0375712 -1.3337965 8.6661 4.106045 -9.051576 5.3261085 -2.9973123 14.188365 -5.0373144 3.9193225 -1.4146075 -3.4180298 2.3332245 -3.3395963 6.488001 -2.1251152 1.1382716 -5.244162 -0.36332667 1.4670811 -8.720707 -9.835659 0.19808963 4.018157 4.1689844 -8.935733 -7.515283 -6.345902 8.959526 -9.6918545 1.5272608 3.1340828 0.54272753 7.161026 -6.549894 0.17691594 -0.014437124 7.38112 9.561337 6.1563325 3.4305077 -4.469339 -2.2003322 7.126352 -12.35384 11.847356 7.4010053 -5.8800654 7.739093 7.956961 1.0447206 -10.722189 2.2134356 8.865337 2.1454074 5.992597 4.5162034 11.239571 5.8049808 -7.6797733 1.5412351 1.3641407 6.8332257 2.0899997 -8.039962 -5.7889323 5.829728 -5.344591 1.2863466 -4.2640443 -3.6978288 -7.7803106 2.878539 5.3167553 -3.3980737 7.149454 5.488203 7.3291373 -2.6350374 -8.524151 2.7757227 -6.670501 -7.219619 -11.337912 -4.2695923 8.49647 2.4196496 -5.8156095 -1.7417766 -1.5653166 5.9158373 0.31037626 2.881164 -2.9772172 -4.504772 1.6718113 11.447389 -4.7732573 -2.1255596 -0.62288177 7.6382337 -7.9242387 -0.081134915 6.875797 0.714888 -2.07161 0.2904234 4.3185854 6.602078 8.542055 10.269509 5.083959 -7.1277127 0.63980407 2.2729094 7.5284452 1.8928651 3.025897 3.332553 2.4136236 -0.29167625 8.353859 9.305426 4.6342072 4.7150674 4.1856813 -0.6103186 2.7152085 6.6188498 -0.5929614 -3.4017553 -6.4314036 -6.644399 1.7018055 3.7471411 -0.036669463 -4.445085 -0.40149522 -0.12215339 5.004608 -5.5822196 -5.3218956 1.1129559 -2.4635506 -7.761042 -5.130728 1.5184175 -2.5489268 8.285409 -0.5444257 -0.36942422 3.7475166 -2.4864206 4.635231 2.657897 6.1318293 0.28973776 0.25404721 -8.159891 -5.899196 -1.4194403 -3.2776885 1.4052753 -4.1894155 -0.023947328 -1.3470498 5.09826 -3.2921336 -5.700999 4.810257 2.2884345 -2.3353348 4.806162 -0.88077915 7.8041654 7.1621575 -5.1915064 0.84753263 3.316896 -5.685813 1.6645815 -4.8995037 -0.05242537 -4.7579317 -2.3495412 2.6249623 -2.7303507 6.7869115 -2.133559 -2.5801666 -2.9315643 -3.6084301 8.525053 9.336428 -2.0284615 -0.02539584 -2.3968112 -1.8146765 -8.348824 -10.842919 -2.9697337 -0.1896463 0.92639184 3.5541625 -7.9148917 -11.917593 -2.1476295 10.7963295 4.6901402 5.5236945 0.41711542 13.111067 -2.251679 -5.2611146 -13.512882 0.82663643 -3.3325436 3.0327888 5.401322
|
56,927,742
|
Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-beta-D-Galp is an amino trisaccharide that consists of a galactose residue attached by a beta-(1->3)-linkage to an N-acetylglucosamine residue, that is in turn attached to a second galactose by a beta-(1->6)-linkage. It is an amino trisaccharide and a glucosamine oligosaccharide.
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-3.3782043 9.003949 5.365927 -0.33170968 1.1108854 -25.42624 2.8154416 -0.8481963 15.45432 5.366734 -0.9987724 -6.76969 -11.627401 8.014476 6.046392 -2.9716837 6.519952 -10.879989 -29.993946 13.9002495 -6.893421 -19.416313 -13.971499 -6.664462 -11.474095 3.187942 3.4263463 7.2272925 2.163887 -7.9391375 2.6807625 -2.0154107 4.408876 11.198294 21.130716 0.65026724 -6.1973653 12.446878 3.5395896 0.4179418 -14.198508 5.0080028 -2.0797164 1.8272607 -4.177796 0.48275697 -0.7798534 8.5398855 -1.5238715 26.271612 9.003042 -3.5822325 12.423177 1.5314544 19.237255 0.38725936 -4.726924 12.057488 -4.1310987 -2.7228746 5.840465 -9.368538 1.594709 6.7084217 -7.7930436 -0.015221953 5.4379506 5.234607 -1.6461515 -9.944103 1.6426109 6.0703273 -12.345162 5.5136175 0.57974315 -7.847579 -20.646643 14.047772 -1.6183972 2.6088707 -11.281609 -9.70909 -6.7601204 3.4897346 6.482922 -2.6379187 11.8643055 3.390593 9.778667 -4.439964 -1.5154767 -0.74163103 -0.14332536 4.555501 -1.8274856 -5.762697 11.516109 3.9037216 -0.24630652 -4.5976844 11.663539 -0.6802814 -17.413654 -0.7694577 11.684587 4.9742713 -1.121083 2.6074607 2.6469789 5.8511863 -9.244237 7.4226685 5.1094303 -2.9750216 18.194342 -12.130791 -5.4046936 6.521183 13.0302925 9.94379 11.788288 3.6337833 -14.74336 -4.945794 7.6500726 -24.009033 19.745205 10.325375 -15.596883 10.63418 -0.13913932 6.0221252 -15.078011 19.750042 26.946947 5.446705 6.905393 -4.0075974 19.731468 16.955719 -9.737084 0.2515691 4.987086 5.374306 27.888092 -9.403196 -10.18124 20.068682 -15.832391 2.765914 11.69046 4.7853355 -12.474125 5.085589 -0.02938126 7.554549 22.838284 12.224641 24.607897 -5.8406243 -22.872034 1.501156 -10.823299 -1.3619893 7.4627156 -3.4396422 35.13739 9.552128 -13.006109 0.07958076 10.114422 13.960609 10.62742 -3.1372552 -3.6944225 1.3371643 16.745968 15.767878 -3.860646 -1.672817 -13.267672 2.6065025 -12.812602 0.25469375 1.8054115 -4.5890107 4.263226 -10.624173 3.6955714 -1.6607084 9.065587 6.681091 3.1857839 8.018619 1.1015054 9.811494 2.2003355 1.8127189 2.684463 2.5235176 0.6437387 -2.0770752 6.7381644 16.179682 6.3759327 -1.4854944 -2.8390384 0.4526981 -0.38497072 9.937105 3.132254 -2.8122108 -9.588507 -4.571886 -6.5741615 10.725505 -3.295054 0.46388048 6.683549 -8.169266 -2.6617262 -1.2771399 -1.2457341 12.15839 -4.9423447 -12.155212 -12.187092 3.4411745 5.717198 5.412005 0.48984534 2.8246908 3.2684896 2.4516623 -3.3768039 1.5500903 13.874313 -0.72995734 -16.942139 -7.776946 -4.6019373 -2.4676204 -1.4848166 -2.5791008 10.932325 3.0399103 1.7972953 -9.004242 -3.2135122 -2.495034 4.314994 4.524145 -7.9857345 7.3830314 8.565901 11.090893 0.09942217 -18.462204 -8.657502 4.5258384 -9.023317 -7.8240223 3.2131672 -1.0046694 2.355965 -5.143487 9.414594 6.3586454 11.924395 -2.280637 0.96544415 1.3836347 1.5661482 1.1663307 18.879858 18.494146 -1.6546212 -8.551451 9.30306 8.265414 0.86419076 -3.8250422 2.7315693 -0.18639524 12.355229 -11.248758 -7.2027326 -5.327053 15.041203 4.737291 6.119921 -7.7113976 22.25008 -1.7690585 5.572569 -18.60182 -2.865808 -4.6104383 10.4208355 5.3474236
|
154,083
|
2,4-dibromophenyl 2,4,6-tribromophenyl ether is a polybromodiphenyl ether that is diphenyl ether in which the hydrogens at the 2, 4, 6, 2', and 4' positions have been replaced by bromines.
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-6.1735883 -3.2505841 -3.0294871 -2.3538802 -0.027700052 -5.5098243 -2.1897578 6.078291 -1.8104668 0.73157823 -0.16185305 -6.7289944 -0.6279524 10.486021 5.6778355 1.9669379 3.911583 -1.3407482 -13.556494 2.5359116 -8.365537 -0.12112425 0.7713545 -7.7520294 0.4403226 -0.17353542 -5.6752553 8.928629 1.177713 0.7158186 0.07271242 -1.2169428 6.4673123 2.1677058 0.63603467 1.5151063 -1.056079 1.835767 1.086007 -3.9690247 -0.9315011 -3.586144 -6.333562 -8.265947 1.3721715 -3.4214454 7.6959996 -2.996259 1.7287737 5.674301 5.335298 -3.025762 5.2614083 8.975452 -0.77504563 -1.0627998 -5.9013486 -3.8470135 -3.907203 -1.8788229 -4.3355885 3.2570431 -1.137942 -3.5010698 1.1741122 0.8642783 1.226442 -5.0446057 -1.5277495 7.4443283 2.9829228 0.9306583 -0.97489285 2.3487842 -3.9790976 -2.1602273 -1.2595284 3.3117013 13.868979 2.2969403 1.8574443 -3.6259177 -1.979064 -1.793967 0.2502247 -4.1500754 1.2711705 -0.63826406 8.300832 -1.3332142 0.955414 -7.095115 -0.8805022 -4.267342 0.96409035 3.761791 -0.20694973 -2.6783073 -0.1788341 1.9201767 1.2288959 -2.7861981 -6.8862405 -4.577539 1.9468989 2.2157614 1.4713765 -1.9478021 2.8082752 2.8708348 -5.2175355 -2.668028 -3.6510727 -0.24531876 6.702019 -2.2129521 1.90436 -0.45205414 7.415927 4.877288 3.5615833 -3.2457156 -7.789326 -2.2208073 6.58176 -7.3470364 4.8977084 4.395939 -4.027335 4.798231 3.6574821 -5.450626 -10.891161 0.89108866 8.843134 7.0762086 1.1005672 -7.2429266 4.2108727 5.527961 -6.3460298 -1.3377184 -0.6158361 5.2859993 8.798822 -4.0154743 -1.3985368 4.3151937 -8.154992 0.666206 4.698233 -5.3788433 -16.011164 -0.38200265 -0.11697454 0.22766502 6.6289105 -1.5524105 -3.5508583 -1.4921731 2.0105772 -2.5137208 -4.990602 -1.5061164 4.4803305 -3.3362064 4.1123137 2.9610975 0.16900897 -2.5824099 1.9161341 0.8055321 9.422681 -8.429036 8.298311 -5.321805 1.6700187 -1.5954543 -4.741514 3.1714866 4.988958 0.74633753 -0.7328987 -4.3899326 6.1586394 -2.485969 -6.3450556 3.03727 -0.61423665 0.89142233 6.35107 -4.0027957 0.02565629 0.7343903 -9.515811 -0.8255457 1.4636383 -3.7796912 -1.3799562 -1.5007014 2.998497 -8.679174 8.68178 0.23959038 1.192698 -1.7687117 -5.536384 -2.9823313 1.520479 2.7494898 -9.914938 9.99577 0.7133097 3.908835 8.497737 -0.46884885 -0.893572 3.2604616 0.25305223 -1.1553553 6.690758 -10.547553 -4.5885673 1.1252736 -5.631337 -1.1498237 7.205595 -6.920131 5.5028677 -7.185223 5.042624 6.4610376 3.8475423 1.509868 -1.6168276 -2.0539632 -1.2506921 1.6848795 1.7405906 2.4494636 4.494594 -9.853546 -1.6858946 2.8673654 2.0624902 -0.28477666 4.8683395 1.0795015 -4.2385273 4.3279524 1.0071242 6.025015 10.471919 1.4302998 -5.531481 1.1368631 2.4142365 -12.015797 5.7905293 -4.6098866 -1.8807907 0.0017883331 -1.7981036 0.0031290352 -10.908879 0.15829307 -3.2054062 2.1487403 1.9789151 3.2880156 5.5387826 -6.5828614 1.9383383 15.771123 14.44096 -5.4435244 4.0591927 5.258474 -2.7982647 -3.9368637 -9.82886 -11.295239 -13.282266 0.9389663 3.5795817 -6.6853075 2.8076591 -5.1978135 4.0831156 -1.2597876 0.430952 1.6459708 9.568956 -8.363325 4.269885 -4.1047297 2.7758825 3.0677063 4.7429204 0.94742846
|
12,361,160
|
Methyl 1-methyl-5-oxo-L-prolinate is an alpha-amino acid ester that is the methyl ester of 1-methyl-5-oxo-L-proline. It is a L-proline derivative and an alpha-amino acid ester.
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0.4180595 1.610454 -1.9194118 -0.91304886 -2.4166355 -3.7121973 -1.7860494 -1.1916912 0.63096535 0.23865615 1.7771099 -3.171593 -0.42754066 3.7934227 -1.4894837 -0.013421254 4.018334 0.7357373 -2.4756122 3.5029478 -1.3342814 0.10463725 -1.9166924 -1.4013462 -1.8268908 -1.6953356 -0.15046084 4.7154007 -0.6862332 -1.5941495 0.57069063 -0.4863585 0.34349066 3.3841038 2.4093199 0.5681364 0.01774808 0.26309487 0.010748483 0.885389 -0.7401382 1.7301707 1.1503401 -0.45923495 -1.2385659 -1.8377326 1.225931 -1.1545112 1.2332977 0.764892 2.39534 -1.1618211 0.3067709 0.99875826 -0.890708 1.0083203 0.39116642 -1.1613415 -1.967516 -1.2265136 -0.4602607 -0.7953309 -1.1786498 2.8376083 -1.2968428 -0.32713866 1.0558614 2.1886315 1.1608684 1.5713327 -0.03632684 1.1546334 -1.0491145 -0.29358727 0.83151275 -2.8748007 -3.0373194 3.8342073 2.713475 3.778868 -1.7000515 -2.5268073 -1.4297371 4.1133747 1.5229304 -2.4687383 -0.1713984 -1.197069 5.420933 -3.2709093 -0.24338602 -0.15576172 -0.046401888 1.9992399 -1.8485326 2.8580778 -0.18212289 -0.4531039 0.4277535 -0.32609338 0.09864537 -3.1891232 -3.5149388 -0.3413527 0.98433477 1.0601968 -0.9986945 -3.561828 -3.0506375 4.472529 -1.3642764 -1.2979566 -1.2789383 0.11990072 3.1314049 -1.3021504 -0.15789111 0.7959198 2.3396468 1.003583 0.40649527 -0.087590925 -1.4267511 -0.33378822 2.6113443 -4.002734 5.1322575 1.637598 -0.015980393 3.4140656 2.4692678 -0.2553008 -4.4108257 3.0519857 3.785256 1.1962059 2.5621893 2.9101348 2.7282796 3.3610857 -1.1968273 -0.7558137 -0.8678287 1.1323268 2.655037 -1.3770869 -2.699157 3.859128 -1.0076522 0.2064057 0.7628143 -0.79684305 -3.953039 0.94814384 -0.51809883 -0.6940839 1.837393 1.8980992 2.3458622 -1.7136714 -3.9841146 0.25088793 -4.730797 -1.3518927 -1.4872143 -3.842254 5.4944754 2.7575414 -3.051241 -1.290088 -0.033300236 1.5147551 2.68355 1.0934002 -0.10855465 -1.5631287 0.85420483 3.820523 -1.5860038 0.9927442 1.6910067 0.95099014 -1.4706037 -0.60400474 2.010289 -1.853488 -1.7969755 2.47098 0.3862006 1.8617754 2.4373019 0.7444768 2.8550918 -2.0233016 -1.1678057 0.503378 1.9645689 -0.59094524 0.6481989 1.8287157 0.88024735 -0.9757348 0.98864305 2.1471088 1.1236333 2.2086642 1.8425987 0.19258599 0.38964558 2.255719 0.49887162 -0.6050494 -0.10606328 0.42024636 1.1485853 1.5516139 -0.31621078 -1.3563577 -1.5456321 1.1465539 2.8406827 -2.3505955 -1.3125191 0.32661387 -2.3948894 -0.9175964 0.3140409 -0.5356987 -1.9656621 -0.39536947 1.5209458 0.7511179 -0.14642987 -0.63466173 0.84112084 1.7134107 0.89895576 0.12330971 -0.3494774 -0.52403 -0.81646276 -2.2592826 -2.478841 0.60815835 -1.9476209 -2.08673 1.5326295 1.2697109 -1.9303687 -0.94954574 2.5743377 1.5618688 0.7899092 -1.0325955 -0.9803239 1.9247537 1.462464 -1.9581352 1.1317902 -0.59062904 -1.1423769 -1.1896925 -2.5069263 -0.5313291 -1.9072168 -1.1449198 -0.34590936 0.5145669 1.9666644 0.78298473 0.5600247 -2.4692717 0.91377324 4.0132074 2.940713 -1.4410744 -0.3042848 -1.107586 -2.7692482 -2.7445154 -5.9011016 -0.587866 -2.972461 1.0748848 1.2728941 -1.7177202 -0.3758753 -0.77814287 1.9991776 -0.2894753 1.6398797 -0.9303739 5.542533 -2.1449192 -0.16111466 -4.3367844 0.3402518 -0.6411495 0.3599677 2.8913126
|
90,657,256
|
3-acetamido-4-hydroxybenzoate is a carboxylic acid anion resulting from the deprotonation of the carboxy group of 3-acetamido-4-hydroxybenzoic acid. The major microspecies at pH 7.3. It is a conjugate base of a 3-acetamido-4-hydroxybenzoic acid.
|
-1.7118841 2.9529204 -1.850931 -3.0351305 -0.74493295 -5.4141264 -2.1103718 2.513536 -0.65204734 1.3897021 3.2510118 -3.6441488 0.43810788 1.2639658 2.0923758 -1.5723643 2.032626 -1.046123 -4.9292903 2.916631 -2.662519 -4.578022 -0.59424305 -4.4550953 0.3817563 -0.91598845 1.0428054 3.4618511 -1.7228162 -4.4468327 -0.71493703 -1.6474422 2.4635005 2.9298654 0.35802278 4.7067995 0.68004566 2.4265482 1.2918766 2.3809874 -1.6597058 2.489424 -0.099542044 -3.1414638 -0.07086909 0.114330396 3.3345153 -0.83020717 -1.6956924 3.438869 4.5440717 -0.33108613 2.0842695 3.4760406 1.5228851 -0.8689 -1.7333837 -1.652181 -1.4507493 -0.36014557 0.943817 -1.0549511 -0.016173504 -0.34712702 -2.888746 2.97745 2.2268252 1.19092 -0.7510859 1.3858333 2.5073876 0.6982763 -3.2818103 -0.32275707 -3.0813944 -1.5624868 -4.4471793 1.6230305 4.1200037 3.962372 -0.8908795 -3.9089875 -1.0375819 1.2033271 1.3371792 -2.0895002 -1.2037733 0.22196727 3.271578 -0.5446893 -1.6482778 -1.5906475 -0.66527855 2.3123283 0.43327647 0.57475114 2.5533957 -1.6490611 -4.040849 -0.14621769 0.2174544 -2.9146578 -4.013395 -1.9708655 0.96027267 -1.1344651 -1.4713514 -2.4485257 0.40008295 1.9485646 -2.1897361 -1.2128739 -2.4766972 -0.9852186 3.375073 -2.4310226 2.159829 2.1989937 1.1419822 4.636225 1.7885617 -1.4001865 -1.6027644 -1.7363904 4.3121734 -2.8334413 4.9418254 4.2906046 -1.3372718 1.409887 2.7699556 1.9857156 -6.3052893 3.146849 4.2659655 2.3952944 -1.8102231 -3.3140674 5.6992097 4.662934 -1.0513403 -1.5551646 -1.8271451 2.209864 5.6716084 -6.370356 -2.103112 2.5082436 -3.452366 0.6549536 3.4901059 -2.0077689 -6.2732177 1.402281 0.6975008 -0.8888957 4.211238 0.37000668 2.099417 -3.321787 -3.4146092 -0.8926101 -2.0207279 -1.5168848 3.979383 -3.480761 5.575196 2.7538805 -4.567368 -1.7727364 0.62373096 0.5849348 4.085784 -0.5148087 0.78488344 -1.5917836 4.733877 3.596631 -2.1819122 -0.8487078 3.4240146 -1.5581766 -4.3069677 0.43135825 0.7906951 0.32809916 -4.293593 2.0003488 -0.37203592 0.5015807 4.0906553 -0.42033145 1.0363606 0.2753469 -3.2620325 -1.1331973 3.382803 -0.26492915 0.038305596 -1.2986459 -2.0023975 -4.296556 0.33542818 3.4139528 -1.3461443 0.79980564 2.4866807 -0.7551645 3.2938664 2.6670458 -1.2248735 3.7817042 0.72873384 -0.3918457 3.9010763 0.45820946 -2.369793 0.6270599 1.4398519 -0.5932854 1.1437203 -0.670221 -5.983164 0.3593281 -3.4971397 1.5201179 3.021217 0.080473304 0.20328626 -1.3816751 0.051358715 5.195969 -0.59780073 -2.3072236 -0.75965977 0.43599677 -1.3622838 -0.38723636 -0.40175557 -0.9068289 1.3825727 -1.2936363 -2.3215456 -0.113301724 -0.117222294 -2.84082 2.8664894 1.0305698 -2.6056933 0.9364364 2.6458445 3.0141716 2.3063974 0.28348798 -3.3913212 -0.30037245 3.1685808 -1.8300936 1.5864459 -3.6002245 -0.12191413 -3.535598 -2.031233 1.3679224 -3.809891 0.24063407 0.13973996 1.8891206 1.4929103 -0.15147159 1.1123511 -0.14790705 2.5265214 6.61806 5.1042676 -1.9614314 1.3026717 2.6354873 0.61871946 1.1560179 -5.2346888 -1.7569289 -0.12513074 3.032827 3.1934094 -3.1113472 1.8128607 0.00086058676 2.6843617 -0.27741468 3.82447 -0.61986166 3.8470542 -2.376785 0.7602101 -4.392622 1.1528995 0.3160494 2.6839626 3.2650487
|
49,803,605
|
(3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has a role as a eukaryotic metabolite. It is a benzenetriol, an aromatic ketone and a member of monochlorobenzenes. It is a conjugate acid of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
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-0.12812479 1.8198155 -1.1418787 -3.7696521 0.9039672 -4.2760267 -2.8919992 2.036012 -1.236999 0.018870346 5.8911295 -6.2062507 1.3570932 3.5645325 2.7625132 -0.107550845 4.170026 1.3466438 -9.250349 2.1953762 -3.0665834 -5.896774 2.0590453 -5.97156 1.7794752 0.5466357 0.7674458 6.8476796 -2.2921646 -2.5613904 -0.6711706 -3.6433623 3.098019 4.9371285 1.5613437 4.2733517 -0.044106714 3.782483 0.9269997 1.4526662 -2.4001508 -2.8721354 -0.46795195 -5.6574917 -1.8048071 -0.21317783 3.5978277 -2.0362346 1.4710633 6.1298647 3.9988303 1.6824962 3.73664 4.3378577 -0.028153196 1.4535611 -4.5422444 -2.4609308 -1.8151132 -1.9822524 -1.7337855 -4.2979074 0.45087707 4.107782 0.4566855 -0.8302883 1.6093479 1.7510525 -0.7011317 4.146436 3.0101051 -0.7182623 -2.0570245 0.5248047 -2.231098 -3.0696974 -2.9641528 5.5540037 5.9124866 4.780684 -0.61856073 -3.4254663 -1.3173815 1.8494678 1.1163983 -1.5642757 -0.56594074 -0.0819224 8.0476465 -2.3712308 0.20640668 -0.59331924 0.8383497 1.1461977 0.84086984 2.61641 0.98665875 1.2855434 -2.3165097 1.2593629 3.4732602 -3.2259684 -6.505928 -1.4560332 -0.00770095 1.4326544 -0.73111206 -0.7419914 1.0835953 0.24394298 -3.094876 -0.7151764 -3.2141995 -0.5852043 2.808601 -2.045426 0.8937347 0.53807384 1.4693718 5.651099 4.5550337 -0.5469432 -4.291444 -1.9076706 3.9192355 -4.9892454 4.5386252 4.0088477 -2.0349076 2.489848 4.0377097 -1.4920129 -7.002997 2.096961 7.1297174 2.9529417 -0.30627072 -1.0663098 7.0779376 4.1648016 -2.9650033 -1.4380335 -1.9697666 3.0715854 6.5482025 -8.162768 -2.804873 3.0059526 -5.171365 0.6067132 4.0538554 -0.66156673 -9.70613 2.0128214 -2.5183682 1.9887177 6.486941 2.9345193 1.320838 -3.704047 -4.654411 0.9577036 -2.086542 -3.731401 5.3404865 -3.2838035 8.690098 4.815728 -3.437657 -1.3767872 -0.22768097 3.9141436 3.965186 -0.9547969 -0.11561741 -0.37324917 4.9871597 1.2067248 -4.580748 -1.3321083 3.0874188 -1.3634079 -6.209927 -1.6050965 4.4325786 -0.7638395 -4.5197716 2.6725585 0.14876132 3.666907 3.4534278 4.2479277 0.17766152 0.18522108 -4.8877625 -0.10864951 2.8930273 -1.1924844 0.03634125 -1.0421609 -0.3548746 -5.583379 2.8701513 2.5810344 -1.32109 -2.4550395 -0.13417701 -0.57894945 2.8050208 1.4204541 -2.9658313 3.5123396 1.745519 -2.5233731 2.5988822 -0.8775167 -3.0645704 0.2673174 1.4675659 -1.9710197 0.9984237 -0.9610914 -3.8871374 2.0500886 -7.144884 -0.1493998 1.759257 -2.679923 -0.36303687 -1.9092611 4.075777 4.0264435 -0.66299665 -1.8379971 -1.3146484 1.1959823 2.0402055 -0.06356589 -1.5376773 -0.56656396 -0.12550555 -3.325979 -1.2566597 0.43999398 1.9400525 -0.68496156 2.3942952 0.07778712 -1.8204178 2.3324397 2.183205 3.361774 0.39870754 0.32667103 -1.9907823 -2.3317661 3.009378 -4.2380958 0.4882649 -3.5950222 1.2078991 -4.871237 -2.311761 0.27205548 -1.7742777 0.6996843 0.85029095 0.09228529 3.027038 1.3293762 2.0988326 -3.0551558 1.5398035 7.296274 3.5711427 -0.13589829 1.2220709 2.612783 1.7587451 -1.2687719 -6.624948 -2.392329 -2.8342946 1.7739133 4.762444 -1.3920906 2.5837872 -0.7601064 4.027465 0.59537125 3.1829238 1.7989008 3.5560107 -1.5712017 2.1252573 -4.1377764 3.7724166 -0.43940395 2.2351665 2.4476352
|
12,942,934
|
2-hydroxy-ATP is a purine ribonucleoside 5'-triphosphate that is ATP in which position 2 on the adenine moiety is substituted by a hydroxy group. It derives from an ATP.
|
2.7055738 15.625714 -0.6375981 1.0750551 4.2548857 -17.826149 -0.008143485 9.855005 10.409272 4.627485 6.5569105 -10.728506 -4.3394127 13.81007 3.097202 -3.7677922 4.758246 -0.8046761 -23.640347 11.242892 -10.153845 -10.539952 -14.333104 -3.8333828 -11.5475645 1.3449564 -2.819618 8.0403 -1.4348626 -7.150938 0.402465 3.106748 4.728745 7.375073 15.314402 2.4312568 2.2462626 7.9426513 1.3740993 -5.438966 -7.1306953 5.095387 -4.922455 -5.3370476 -10.727144 1.5720273 5.238028 0.80868286 0.8878723 4.249161 12.55034 -3.8902035 6.1735435 6.8608007 10.880903 -4.0211983 -2.6383336 -2.7505238 -9.265001 -7.2275424 2.3521183 -5.0139627 6.7996798 8.89702 -5.751769 0.83389384 1.6153972 3.5627124 3.5885308 0.6023735 2.3787413 4.715479 -14.323724 3.9622831 0.45833912 0.858746 -12.703698 10.323364 3.4086554 4.777341 -2.507483 -7.785062 0.26250452 3.740845 -2.991964 -0.19166449 11.339367 3.7357063 8.485151 -8.202548 -3.877225 -3.4883034 4.2660007 -0.9522928 -5.436661 0.31487614 9.839222 -2.2650535 4.2379546 -1.0209482 6.5245013 3.5929046 -12.628791 -1.1071967 3.6382463 -2.2561338 4.954284 0.47141904 3.977875 10.854707 -9.876112 -2.5428662 -3.211349 -2.2605176 14.385303 -3.1783805 -0.94557595 -0.85870194 11.014759 7.0558786 11.217919 -0.32741693 -22.395412 -0.061083376 7.5193334 -12.421698 19.86983 9.013644 -3.5342243 12.131761 5.2209353 3.7514327 -13.428712 11.547424 23.050238 1.240535 10.875542 0.20903867 15.303526 13.371236 0.59423697 -3.3849885 1.822974 9.07232 18.067514 -7.3655972 -4.6474385 18.625866 -14.879663 2.6486027 13.130266 2.4643495 -21.530954 -0.16996986 -3.346553 5.207965 16.378561 12.380828 12.46966 -8.178652 -6.2625 0.42904678 -18.18224 -2.7667975 4.432989 -9.890291 24.022644 4.9551125 -7.0767117 -3.896293 5.509116 4.782105 11.531124 -6.6679115 -0.19561043 -2.9833364 12.747246 3.2240384 6.938884 4.7897644 -4.976753 -1.2480397 -3.3859444 -3.8972363 9.013105 -3.2591329 2.6535995 -4.286558 1.2653495 -6.487601 10.988043 5.352505 3.4400811 -2.1209748 -4.4159307 6.8617544 1.867714 -5.7964244 -5.237143 -1.6823269 -3.9698372 -6.933831 8.751109 10.442775 6.0017323 5.442849 -0.18019506 -4.2665315 8.287042 9.287968 4.5547323 3.9490824 -2.1747298 6.4077997 -0.9613973 7.3304977 1.2226603 7.411677 6.4662247 -2.8040304 -4.960039 -14.055927 -3.8947678 4.4171524 -6.522698 -10.040562 -4.429273 -3.7937028 3.2440057 -4.544443 -0.94295585 7.096139 -0.3683426 0.92344445 -4.1489825 -1.0351385 11.292634 -2.9672701 -2.705245 -4.574505 1.438724 -5.524439 -4.103318 -2.3628247 8.301126 -2.0127242 0.05973445 -4.987089 1.0494992 -2.6925168 6.992024 4.2645526 3.086341 2.668747 1.7889984 8.484222 -1.6648046 -15.032188 -4.5358553 -0.34051585 -4.329948 -4.117602 -3.0776832 2.2066727 1.8922153 -3.5446146 4.105144 1.009877 1.6757567 -1.1389452 1.3592607 5.8533745 6.1472516 -6.5532956 14.890539 6.8913713 1.7767317 -10.415874 0.15888655 2.7750003 4.749578 -8.5085535 -4.9425445 -0.011688873 5.4253654 -11.034577 -0.5266892 -5.697337 4.7125206 -4.129936 2.630233 -5.928384 10.051527 -5.8321247 1.7953093 -7.307567 -5.3338156 3.0908136 2.687087 4.7759585
|
40,490,655
|
(8S,9R)-EET(1-) is an 8,9-EET(1-) that is the conjugate base of (8S,9R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8S,9R)-EET. It is an enantiomer of an (8R,9S)-EET(1-).
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3.8937473 5.899043 2.3456004 -4.2818656 -1.5249449 -5.969656 -4.305078 2.6186442 -6.061893 7.1553607 9.350856 -5.5824523 2.6390762 0.8024182 1.1677932 -4.9086685 3.5757422 4.4038515 -10.853439 2.0786593 -2.3210547 -3.6370795 -2.3725898 -8.908538 -4.672065 6.3614097 1.9197013 10.785773 -3.1763895 -6.336858 -0.5506196 -5.985101 -2.0538397 5.286359 12.320404 4.859915 -1.3741713 9.743267 -0.8360793 5.0158234 -0.4337474 -7.139758 -0.46046802 -1.2041416 -7.5385485 2.4723005 -0.4542363 1.9356759 -2.2555757 5.315544 7.70779 2.9584618 7.6470933 5.7698073 4.485957 -5.2056823 -0.7937402 -0.27903348 -0.36007693 -3.0638578 0.63719845 -8.365438 -1.612435 10.628229 2.4650636 0.27242622 2.1508157 -0.25785577 4.910325 -8.893081 2.720276 -1.3450494 -4.9525824 1.6452943 -1.1599319 1.967811 -4.0468965 7.6690044 1.9161667 1.3311666 -4.3211336 -1.0082663 1.8907632 7.8799567 1.7059536 -0.3045583 0.44596493 1.1786609 7.581295 -7.4592505 1.8122625 4.8626375 6.5285892 -2.1769335 -2.8042471 -1.3457049 0.78906703 1.03745 2.8386495 1.9003837 3.950643 0.9788736 -5.91385 -0.6758466 -5.9171886 5.6555243 0.6700887 -0.80624557 4.0562086 6.764514 -4.6122794 2.4424803 -9.006925 -3.8975706 0.9840594 0.75552857 -5.000531 4.8327856 7.328508 8.804172 13.072324 0.9515848 0.57700133 -0.3557673 7.4860725 -18.064613 9.041675 11.2337885 -4.4632645 9.254795 9.393379 -6.6290407 -4.8817935 4.158256 8.940844 -2.232042 4.8572197 0.646402 11.628644 4.8155375 -3.0561657 -0.045886926 2.488205 5.7126923 9.877685 -12.458135 -3.323426 10.239868 -8.098895 -0.5400536 0.37747997 -0.5418754 -10.352162 0.98700625 -2.4634995 2.2865362 3.0308192 7.7537913 13.755703 -3.4493055 -12.643923 4.633324 -2.6581929 -5.8853507 7.9227333 -0.8980143 5.0831304 9.966501 -5.179995 5.332386 1.7031429 6.8838143 0.29341725 2.4500923 -1.1737717 1.1923126 10.898239 4.0374713 -5.364283 -4.918821 0.1804404 3.278046 -4.7895927 0.5504436 6.3191996 1.6249424 -2.588014 -1.7621005 3.9545417 5.974109 2.1278155 9.986366 -0.5148657 0.10117416 0.62396073 5.4547 4.3521714 4.170988 4.8670063 2.3909845 -1.9702332 0.5707318 3.0855453 3.0913792 3.725946 -5.1255164 0.66265 -3.5907516 0.95765144 -0.789798 -3.25084 0.8491777 4.4554462 -9.434494 2.6176345 -2.4172218 -0.46019667 -5.7923 5.5081515 -4.053506 -3.2499104 6.8826456 -5.5136566 4.880032 -14.504139 2.311017 -7.382758 -1.5820749 -4.4780703 4.5644674 3.7128222 0.93504405 -1.398968 -3.9002404 2.1343484 0.28421664 11.350168 -3.1012263 -7.4605966 -4.9311547 -1.5784477 -2.1499453 0.51146764 -2.5694058 1.6350026 3.550805 -0.51614183 -0.6259906 -4.2366085 8.831795 8.655837 1.3728685 -2.2217455 2.5595205 4.5105243 -2.2407749 8.599459 -5.137328 -8.590789 -5.238633 2.9209857 -5.387768 -2.1793983 -3.3107944 2.4417644 1.4199183 5.158297 -3.7385917 8.499561 -2.522214 -5.2851725 -1.5024949 2.3368943 2.3491094 0.8464039 11.782993 0.12700583 -0.5602379 6.0568066 -4.134155 -5.888331 3.9898517 -2.8796222 -0.17730439 7.1310053 4.611275 -0.07647892 -4.6312013 7.9092383 6.4852996 5.8938093 1.2507443 6.6136622 -0.79362977 4.1687207 -3.7346 2.9279282 0.9093374 2.133828 2.9374638
|
135,544,496
|
3-amino-7-(methylamino)phenothiazin-5-ium is an organic cation that is phenothiazin-5-ium substituted by amino and methylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure C'.
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0.31869048 4.7430544 -5.172847 -1.2047927 0.8563295 -3.3242733 -5.9006433 1.5422465 -4.869591 3.4689531 4.0610533 -7.0774627 2.6547437 7.15712 4.4223294 -2.3285635 1.82163 0.51927835 -7.8057046 3.1925614 -3.588485 -1.2897555 0.14638276 -3.6693234 -0.4440793 0.4908087 -3.0359662 3.8391821 -2.112718 -4.7438693 -1.5188147 0.6963363 3.823819 4.823253 0.6054671 2.30236 -0.26619002 1.1452641 1.9524453 -0.9694905 -1.8373032 1.2203159 1.01715 -2.106124 -1.1865342 -0.23468572 7.8218355 -5.454228 -1.9385628 0.83009064 4.420636 -1.1126097 2.705645 2.368757 -1.4028548 0.88866645 -3.8394396 -4.6283855 -3.8164568 -1.6015589 -0.042208597 -0.72744644 0.026219994 1.3951998 -2.3908994 2.0346167 -0.69877875 1.975157 -3.099711 2.1431222 2.1522608 2.1762168 -2.7827868 -1.4154949 -2.274536 -1.5840873 -4.186283 4.405677 7.270649 6.0778575 2.1896636 -4.319858 0.34166676 2.285773 -1.3035238 -0.024371058 0.45721617 -0.32737476 6.3063593 -2.4321835 -2.7157142 -6.0482697 -1.6856254 0.2262415 0.855206 2.0053093 2.2985985 -2.6748562 -4.2423143 0.9147016 -0.28061622 -5.9033403 -3.964576 -0.8045096 3.670367 -0.12315762 2.0549076 -3.22595 1.5295324 2.318342 -4.0618463 -0.36337006 -4.171832 -2.9014308 4.3459883 -1.1712422 4.151452 -1.2037088 -0.18964621 5.3800607 1.907359 -4.1607766 -4.0065665 -1.0818343 5.2023582 -4.006323 5.321135 4.1433663 0.14377737 1.9910723 3.4389048 -0.96695733 -5.1907806 0.1979725 4.848444 0.1193039 -1.2510465 -3.8408442 0.39079246 2.7853284 -2.4546838 0.59108317 1.1041192 2.1990635 7.396862 -2.8728354 -2.6245384 3.202422 -6.0198493 1.0993968 6.716238 -4.276759 -7.4563127 0.4330064 -3.699484 -0.5974128 2.8622413 1.1437892 -1.0174125 -6.3645215 2.4213274 -0.99427634 -4.7420874 -0.7160968 5.790389 -3.9034784 7.660532 3.90093 0.354419 -2.4326682 -1.1694247 -2.0153346 5.470561 -0.56103927 4.332224 -1.9312115 3.804698 -1.6409479 -2.7119455 0.9820232 5.1664476 -0.4457373 -2.8861744 -5.439256 3.7059293 0.34141213 -6.7959723 2.3484633 0.084650934 -0.6116786 9.072254 -0.46855292 -0.13501704 -0.68034154 -4.835504 -2.1895266 1.4249669 -1.7374034 -0.47546458 -3.081055 2.1319587 -7.9510064 2.071441 0.7294167 0.27599108 1.1836323 -0.26743764 -3.6413336 5.9656286 2.2008166 -2.1894467 9.336761 3.8018446 3.9378278 5.7264895 2.9608188 -1.0165069 5.1360993 -1.5246333 -1.6656395 3.5651782 -10.3075285 -4.299541 -3.4250116 -6.6179237 0.44492725 6.547051 -6.2676883 1.8742206 -3.9081235 2.280035 9.005232 2.3288136 -3.2105 -0.9849953 1.5961955 -3.1395013 0.893537 3.7929568 -0.56800616 2.4394262 -7.016043 -2.0689476 1.5235497 -3.3865426 -2.043443 4.569803 0.00755349 -2.7452266 3.2858922 0.7605066 5.475211 4.9342356 1.5153153 -3.1307843 1.217977 2.6482453 -2.2033172 1.0983334 -8.046109 0.08470493 -2.3644376 -5.8146644 4.300128 -4.8505692 -0.46487144 -1.4823573 1.7999628 0.9467482 5.798443 -0.07514106 0.7433532 1.434966 6.4700117 6.9871144 -6.3847084 4.5134997 6.303684 0.51275945 -1.2069849 -4.3291235 -6.8817034 -3.0588396 5.904147 3.1388226 -2.7546227 3.5582378 0.955517 1.3626289 -1.0871474 1.9250699 0.1730986 3.4008923 -2.8392398 2.1882544 -2.7341483 1.341653 3.244879 0.33852243 -0.36029404
|
5,330,286
|
Palbociclib is a member of the class of pyridopyrimidines that is 2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}pyrido[2,3-d]pyrimidin-7-one bearing additional methyl, acetyl and cyclopentyl substituents at positions 5, 6 and 8 respectively. It is used in combination with letrozole for the treatment of metastatic breast cancer. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is a pyridopyrimidine, an aminopyridine, a secondary amino compound, a member of piperidines, an aromatic ketone, a member of cyclopentanes and a tertiary amino compound.
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3.3620584 10.371263 -6.3937573 -6.0519667 -1.1904916 -2.5952058 -11.670408 6.3853025 -1.5512006 3.4148383 8.373993 -9.785094 -0.6062882 15.594846 1.4722714 -1.3158528 9.251155 2.0267928 -11.14681 6.031101 -8.956672 0.3181364 -7.3987126 -8.336633 -4.1329584 -2.115924 1.3461847 13.719525 -4.0623302 -3.4969966 2.404873 2.69557 4.8955336 7.9200754 5.1421924 3.2874098 4.402611 2.7643998 1.3867263 -3.139076 -3.9516232 2.5372248 3.661437 -3.3887873 -2.755473 -1.0545044 9.20265 -6.2792425 -0.17849417 2.853904 7.736708 -1.5465107 3.9204645 4.795232 -1.8277987 0.9562306 -1.974477 -2.641559 -8.066973 -3.1492229 4.5092106 -1.572915 -0.745733 5.105547 -4.7072945 1.3330122 -1.5198041 4.460186 0.8075556 1.9563745 -0.7015845 2.063505 -5.2007427 -4.6925097 -1.3648602 -1.1273365 -4.1044083 11.378854 12.754109 10.027416 -3.1709523 -7.93757 2.6915143 7.9395185 1.2919352 -4.6689734 2.5264199 -2.499245 14.554058 -9.844333 -4.3186507 -6.3202863 -2.5398483 2.380239 -4.475105 7.419636 -1.9524505 -0.96001846 -6.8834376 2.3615298 -1.6119415 -10.148345 -10.507762 -1.9457569 6.5835757 -0.08934127 -1.5129839 -5.196469 -3.328694 7.687323 -5.672111 -1.6846375 -2.1356587 -3.1106136 12.856502 -9.023761 2.8673038 3.764542 7.7500153 10.548167 2.9905384 -2.634837 -11.785983 -2.6556365 11.970353 -9.429917 17.259352 5.391991 1.1472172 7.68546 7.1223855 2.4959762 -18.00615 8.782235 15.345489 2.8068452 2.6704915 -3.4083214 7.8137784 12.878606 -2.0499637 -4.577559 0.5973108 10.467877 7.6262336 -6.381042 -6.924705 10.992335 -9.410385 1.2983456 5.8038244 -1.0882218 -14.158357 0.8053125 -2.0796878 -5.4370184 6.5392656 3.3057227 4.895391 -9.183123 -3.5794065 -2.0528336 -16.10207 -5.198495 0.22839808 -11.960484 14.3119335 5.6038833 -3.0910563 -4.5433135 -4.614218 -4.8972006 11.420949 -4.845349 2.364513 -2.935883 -0.44017875 3.3090615 -2.1224961 3.734547 7.0195446 0.017019156 -2.8380017 -0.038222715 8.886349 -3.5962613 -3.9583414 4.4297295 -2.2221107 0.54142267 15.985405 0.36600065 2.8232884 -4.730315 -7.0142455 -1.5557213 -1.9879452 -6.031576 0.52247185 -0.28469703 7.6004524 -7.6712418 2.384969 5.2731214 0.3991477 10.073602 3.0086408 -3.6066842 7.7391577 8.983498 1.6576663 6.896505 3.5927913 8.948089 8.434229 4.4262133 2.5363605 -0.9805514 -6.493726 0.7757939 6.743744 -15.338498 -10.279238 -6.2356963 -6.878203 -3.4223554 6.7370143 -8.782263 1.5446143 -3.2074535 -6.5254693 5.7410593 3.98795 -4.3097744 0.9546016 4.6035323 -0.50182134 2.498514 4.504971 -1.2187585 1.1449047 -12.09744 -9.239871 -0.8342981 -3.5603635 -0.9286736 7.731587 4.453957 -6.125941 0.5764675 7.8666573 5.962957 11.009749 -0.8010495 -9.515509 4.3002563 6.5722704 -9.771264 2.0557718 -9.443152 -5.538515 -2.1154094 -8.347208 7.097139 -11.856562 -0.69094706 -5.1509056 0.46635497 3.8810086 6.830492 2.8478837 -0.17391345 1.4894955 9.200053 14.394453 -10.875772 0.8201813 -0.031546816 -4.4633536 -3.3807378 -11.374878 -7.449527 -5.752156 6.196082 3.9487987 -8.66899 -0.4448918 -2.9067824 3.753956 -4.2615557 2.869243 -2.1359124 11.147557 -5.651062 0.49425045 -9.725726 1.9669148 1.6681777 -2.8072162 3.6415918
|
26,213,315
|
(S)-2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chroman-4-one is a tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' and prenyl groups at positions 6 and 8 respectively. It has been isolated from natural product found in Macaranga conifera. It has a role as a plant metabolite. It derives from a (2S)-flavanone.
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-0.59744394 3.159587 -4.6656485 -5.014491 -3.6494155 -9.26632 -4.703642 2.2709782 -0.6620185 4.333768 9.659313 -8.981112 3.6723733 14.356105 8.689412 -1.5266168 9.482892 -1.3471062 -16.152903 0.3202614 -1.1768312 -10.723523 -2.024564 -9.444896 -0.19049525 -2.41352 3.2052033 15.958053 -3.9037101 -1.8028696 -1.1728799 -1.7012811 5.349062 3.690496 4.2706 4.693782 1.9532913 2.4921577 0.8681106 -5.043279 2.2399063 0.071273774 -0.31464827 -11.617246 0.6058454 -2.7211642 7.9198427 -5.389359 3.5916078 9.689973 7.392898 -2.3892934 7.0453515 8.856422 1.4980828 4.5629354 -9.866869 -5.004139 -4.128136 -4.581932 -0.25620422 -4.3239512 -2.2907457 6.926428 -3.1103292 -1.5394156 4.437325 2.538378 0.9560356 5.4550676 6.904084 0.11406574 -5.5269537 0.51278293 -1.6989995 -5.079849 -10.46562 11.508958 10.933432 3.5919805 -1.4904519 -4.702474 -2.7820938 1.1812508 2.202674 -1.9572632 -1.1526265 -6.3997803 10.693194 -3.273624 -1.8670657 -4.9821706 2.5604527 -0.2359505 0.39342391 3.0636818 3.9390914 1.8123376 -3.8716552 -2.112244 3.3652492 -11.718902 -12.866422 -3.9406507 4.9215755 4.1767173 -1.8736479 -3.0268219 3.740724 -2.5236712 -4.8464417 -1.4000541 -6.037844 -2.587227 5.7280006 -8.341225 -0.6075797 -1.9181871 5.1920285 13.1624775 7.2103167 1.2372437 0.75858784 -1.8289144 9.183949 -12.394221 8.829947 6.9661803 -5.783535 6.3787756 4.2753644 1.0493827 -13.840542 2.4904108 16.414783 5.1774354 -1.4807715 0.49472016 12.423031 13.586396 -7.9721937 -3.5012386 -3.7904499 9.195284 10.0014515 -15.583356 -2.8637273 -0.43619016 -12.910496 2.4515176 4.717168 -2.6015959 -22.265575 6.097794 -0.55045223 0.51399976 9.164757 5.811614 4.144861 -11.0947 -9.324934 3.6654136 -0.8847919 -8.178339 6.477863 -3.5087554 10.587356 8.731919 -5.0027647 -6.4181175 -0.8948593 7.37713 6.663106 -0.28336632 -2.8192654 -2.552509 7.32298 6.530905 -4.56992 3.612321 3.7297542 -2.097806 -13.719868 -5.6603656 7.0771966 -3.1794968 -7.3318954 2.4046195 0.65808904 2.704708 3.669819 4.7289433 3.7239304 0.4983586 -5.2943716 0.8538565 8.161904 -4.044848 -0.37384582 1.0220913 3.949978 -8.961778 4.8300743 5.8659606 -1.8966838 -1.3165396 0.45115665 -5.6435184 5.3794155 1.1180692 -3.8318036 7.445696 0.1550501 -6.762831 5.090632 1.188418 3.4412777 1.8710467 1.208693 -2.7897255 2.4669218 -4.4042406 -7.1087055 2.526647 -9.145499 -0.26057485 4.0925455 -2.6687741 1.193652 -3.846257 5.892201 7.3863325 2.7837377 -3.7144191 -2.0274825 0.35147473 -3.0543647 -2.3634512 -1.071568 -8.155221 0.10801254 -4.015307 -5.989293 -2.1164653 0.8618006 0.5791532 2.5519872 0.6490372 -1.9819318 2.4902081 2.2992685 7.9277954 1.4843087 2.4725862 -3.0770664 -3.6642392 5.1191053 -8.699819 0.124234214 -4.8710337 -1.8713207 -10.59528 -7.3659463 3.638009 -10.280438 5.1172853 2.7277863 4.441192 3.152081 4.6416693 2.379896 -4.2300754 2.2144763 14.548486 7.5064445 -0.878591 4.1632996 7.795554 3.386248 -0.91393054 -17.059814 -0.8727645 -9.562718 5.3424644 8.725913 -8.468475 1.7146082 -0.011545286 13.554176 4.1522026 3.9980526 1.8068626 10.341871 0.56514734 -0.17709824 -9.225365 4.2261615 -2.759742 3.1275427 4.145722
|
10,947,895
|
N-methylparoxetine is a member of the class of benzodioxoles that is paroxetine in which the piperidine hydrogen is substituted by a methyl group. It is a drug impurity of the antidepressant, paroxetine. It has a role as an apoptosis inducer, a serotonin uptake inhibitor and an impurity. It is a member of benzodioxoles, an aromatic ether, a member of piperidines, a tertiary amino compound and a member of monofluorobenzenes. It derives from a paroxetine.
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0.3067364 5.010274 -2.839089 -2.3085542 3.035731 -7.697827 -9.742558 2.7085505 -3.627413 1.9656082 5.79734 -8.182486 -2.0007844 11.511105 2.8317878 -0.39296138 4.781638 1.3867552 -9.264771 6.978504 -5.4262342 -3.0990078 -6.1712675 -7.2159033 -1.8763022 0.20694926 -1.7400997 10.525962 -0.38234386 -2.560524 3.207648 -1.9946194 3.3355017 4.387504 1.7315232 1.3997523 3.1907847 4.099458 -3.4894786 -4.846945 -6.0217915 3.7711427 4.588604 -2.222638 0.07278311 -5.7170706 7.9960303 -6.2554235 0.9397009 3.4137285 6.471286 -1.5809613 4.9981446 1.3714771 -2.6482253 0.6534455 -4.7799044 -2.8541324 -6.2525306 -0.78530204 1.5436038 -1.8040174 -4.556679 5.338156 0.42072573 -0.92429924 1.05593 -0.50001025 0.50468886 1.6746504 -1.0646096 0.69321054 1.3017493 1.1476165 0.16002786 -2.9244034 -5.4270525 11.674625 8.641386 4.0765524 1.6709265 -4.0377483 1.1407348 1.4641262 0.4330921 -5.0985055 3.62012 -4.3132505 13.818736 -5.132238 -2.8247528 -7.355545 -0.3623431 -1.4150932 -2.8210623 3.5097032 -1.3386059 -0.55687004 -5.324307 0.4871019 -0.30166793 -7.3667426 -8.541755 -3.4523146 6.3269687 5.4419427 -0.31290457 -5.421653 0.23712923 5.524974 -2.80851 -2.6283581 -2.2679489 -1.6980081 10.921969 -7.44439 0.46649486 1.9861548 4.3011136 5.9339194 2.300738 -0.6112699 -4.8872576 1.5337487 8.885465 -10.744144 8.156976 8.866395 -1.4036546 3.1621842 4.0274177 0.5788359 -10.4600315 3.856322 10.43523 6.6604624 2.2349286 -2.4077258 1.8500041 5.382371 -1.4834334 0.5693432 2.1952388 4.57417 8.369383 -5.5820765 -1.9167042 3.550943 -7.88316 2.2449703 5.9730997 -3.925287 -9.958158 1.1150576 -1.4894124 -0.44753876 6.2582684 0.6160741 2.8340194 -7.193838 -5.16659 -1.3085423 -5.7536883 -3.478512 2.7331827 -4.7142367 12.441484 4.173538 -3.8994124 -5.072408 -1.1539519 0.30549794 8.951851 -1.8713312 2.0606773 -3.4519317 2.6954334 2.9465785 -6.0326595 4.0001755 5.301852 2.5827117 -7.8914924 -3.107191 6.290049 -0.53524303 -3.838143 0.8999967 -0.29671133 3.0147123 8.470859 -3.9140625 0.08927922 -1.3589299 -4.461477 -1.929544 3.7169647 -0.96986103 -0.31439614 3.1086829 4.6533403 -6.7821913 1.3036015 2.681107 3.836167 2.3601987 -0.9506934 -2.2319777 3.3850703 4.44467 -0.09121848 3.2556005 1.95717 -1.0338808 6.04752 4.282022 -0.3077521 -0.46108758 -5.9938946 -2.6576421 7.557902 -10.844844 -8.792408 -5.768455 -5.8984046 -2.8981605 3.5062952 -3.426421 1.2303914 -1.5084825 2.260363 5.9593 5.3790245 -1.6522005 -1.1999042 1.770267 -2.7449656 3.7718477 -1.2388818 -2.5166004 -0.54324657 -8.402508 -7.1775126 2.6737874 -1.3150139 -3.6563432 4.5226727 2.1884387 -7.141087 -0.12628679 4.4797316 8.850025 6.684241 1.1774805 -6.643722 1.5076667 4.7127714 -6.9429193 -1.5599542 -7.731865 -4.029144 -3.2036068 -5.1785893 2.7246594 -9.710725 -2.4944575 -4.2775445 0.5429859 1.4852822 5.5355573 1.8343357 -4.3434978 0.24969316 6.575177 14.176551 -6.203415 0.74312925 2.6604 -2.8722932 -1.644713 -11.842759 -6.3595147 -6.8351045 8.34546 3.2167513 -5.335193 0.87396836 -3.515271 6.8614397 0.22334719 0.6504379 0.098254696 11.525866 -3.1582217 3.6069536 -8.533272 0.97290367 -1.82861 0.6041484 7.561214
|
9,935,516
|
Perfluoro-4-methylquinolizidine is an organofluorine compound that is 4-methylquinolizidine in which all of the hydrogens are replaced by fluorines. It has a role as a blood substitute. It derives from a 4-methylquinolizidine.
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0.7271756 12.203822 -5.71901 5.292234 1.9333246 -1.7205807 -14.04688 -9.076854 0.45910326 7.1982627 14.78227 -4.4482923 -11.843099 20.078022 -8.636085 3.3763623 22.343962 -11.93588 -17.862152 15.4723015 -19.351683 -8.701397 4.8391924 6.637638 -15.738637 1.3334429 1.9284723 -4.7985177 15.749847 -5.144447 -9.053627 8.787535 7.701603 21.17194 -0.4436499 -3.2211058 19.05841 4.064864 -8.166843 -11.961266 -8.452481 2.9369676 8.683105 -12.225972 -13.212032 -0.454462 0.49314868 -3.7489655 -4.849119 -10.241632 9.78791 7.9056516 4.8671784 -3.0837052 -5.958255 21.14489 4.397757 -5.7112446 -5.607344 -7.691135 25.228926 2.8887868 0.29299238 4.247118 -2.8469942 -1.969277 8.401131 6.2498074 5.6714253 1.7728577 -17.395775 8.849652 -4.2015734 1.5155627 -3.0543187 -12.250776 16.268108 4.687058 14.298103 -4.8990717 16.078722 -7.8859463 -5.916527 3.0103235 10.294905 -14.62458 10.51626 6.007067 16.954565 2.8700066 -8.53554 -21.461464 3.6759243 -4.575879 -2.3098843 9.860132 16.799871 -3.3368175 -13.060166 8.774459 11.209727 -4.409252 7.0530124 -1.2313746 -0.67983216 15.551312 1.345611 10.176893 -7.458354 17.83641 -15.801445 9.978608 14.689183 -6.111856 -1.7235197 -8.232942 -13.838174 -0.8770303 0.42665094 0.42891708 9.919927 -12.441318 -16.785036 -4.3111143 2.2169673 -7.3167357 8.1805725 12.641128 2.67108 13.832694 4.8908553 -5.067668 -21.669212 8.121269 23.130075 13.005458 5.254549 -6.1423635 4.205682 -0.93599397 -0.43314183 14.971692 13.978047 12.206758 10.024254 -19.702728 -17.157688 7.276837 -0.9076132 0.5815519 -5.612152 -12.853176 1.4822994 12.17711 -5.7231145 -3.8257823 16.540888 15.259578 -0.5006033 -4.5465403 7.715775 -7.5870986 -2.9525383 8.556969 -17.28704 -5.4731236 22.987244 -12.417641 -14.935536 -3.6822371 -2.665925 -1.02356 18.396612 1.8198909 15.622058 -18.370342 20.465874 -0.8515594 -5.0919223 11.02815 7.4501276 12.175566 -6.838983 -3.1241157 17.07103 6.795481 -20.19644 8.889732 16.492655 6.1567945 27.526682 9.993711 0.5038536 -23.978544 12.62585 -6.3290124 19.409021 -2.001267 -7.3653955 15.230333 9.616791 11.396744 -1.2354009 2.1061268 1.5727326 4.5418816 -3.2142448 -5.1651335 11.39124 9.121652 -6.928855 14.950783 1.4880928 5.2148085 22.316034 7.6418486 -12.5188 14.630912 -17.512634 4.323885 9.966926 -20.583643 -7.643666 -16.7942 -3.3419116 -12.414346 -1.6894677 5.032771 13.962774 6.049943 11.056894 28.243603 5.4972644 -7.214747 1.274114 11.647195 -8.961289 12.1913595 2.4368324 -14.31769 0.71081203 2.8546045 -10.831454 25.447151 -10.214018 -7.972717 12.754145 11.887312 -16.880978 -10.871984 0.8224918 9.707194 13.66708 3.0256853 -11.848772 11.858537 4.1715794 -4.721511 6.70147 -3.2461994 -12.77668 3.8149645 -6.140922 11.228549 -5.597041 -16.031307 2.6145678 -4.3068886 0.5639818 -13.08869 11.116714 5.2574887 0.97388744 6.4284196 29.408628 -3.1470823 -0.64746654 4.49508 -1.9635452 -8.406713 -11.897831 1.9360675 -13.479498 9.773747 7.0055947 -0.055292934 -17.58003 -6.8214936 -2.5451074 10.891544 12.062858 0.7106361 23.403389 2.7850056 2.4087234 -22.574802 3.5675247 18.066858 13.131879 11.911427
|
92,776
|
Zingiberene is 2-Methylcyclohexa-1,3-diene in which a hydrogen at the 5 position is substituted (R configuration) by a 6-methyl-hept-5-en-2-yl group (S configuration). It is a sesquiterpene found in the dried rhizomes of Indonesian ginger, Zingiber officinale. It is a sesquiterpene and a cyclohexadiene. It is an enantiomer of an ent-zingiberene.
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0.91184354 1.6424086 -2.791864 -2.7599187 -3.2102673 -2.6171591 -4.497053 1.5418785 -0.8638485 6.1680503 1.5556706 -3.516551 1.7818176 6.4912424 3.4207714 -1.6771253 1.5873835 -1.8877393 -5.6844997 0.30617622 -3.1755733 -4.7934546 -4.329924 -3.0600047 -2.3060005 0.5783737 1.055739 8.692702 -1.3525597 -4.3318815 -0.02796141 -0.9162159 -0.63926375 3.1139598 5.264969 2.3797731 -0.46787897 2.4787004 -2.3390498 -0.31719682 1.3980607 0.68813777 4.4865193 -3.2602377 -2.2695446 -2.1355286 1.5891032 -0.61856204 0.55063415 4.550946 4.907798 -2.6997702 4.9268894 1.8262361 2.3120337 -0.3307504 0.27559927 -1.0964657 -0.5164465 -2.6918347 3.681435 -4.141151 -0.50677526 5.283037 -2.3931231 0.69890726 1.3099453 0.85010004 1.1371267 -1.1880217 1.2311572 3.3623042 -5.590487 -0.7593079 -0.20801452 -0.68278337 -2.0744493 3.0237021 2.370841 1.2268631 -1.9097047 0.6077998 0.90117973 3.5725698 2.0439014 -2.8706524 2.493124 -2.909052 5.6315684 -2.1680684 -1.071273 0.06790023 2.9906685 -0.060869336 -0.28360486 2.134148 0.25311035 1.1950719 -1.5244029 -1.3352218 -0.14797968 -3.0754938 -3.996248 -0.89921075 0.81465733 1.3198438 -1.3726174 -2.264498 0.45508146 1.9551089 -3.1439364 -1.0650009 -4.657929 -1.0807867 1.1042935 -2.1742523 0.45141563 1.6333314 3.197906 4.878274 3.6012769 0.8839047 1.7919037 1.5226951 2.60847 -8.201414 5.760068 3.8163161 -2.3223073 4.2131305 5.8136334 1.1027355 -5.681574 1.3751214 4.1747847 0.20993699 -0.32382402 3.125724 6.175538 4.477611 -3.4105148 -0.8642989 -1.5955753 3.2213645 3.3652697 -8.250684 -1.47733 0.46756586 -5.887335 0.8817102 -1.9614556 -3.8334622 -7.937718 3.3890026 1.9616864 -2.0574965 2.422445 4.5715046 4.3521404 -2.502766 -4.448817 1.2007442 -2.085616 -5.0295143 -0.024211697 -0.36754787 1.1179037 3.61209 -4.411322 -0.22388983 0.6315119 5.0987806 0.20870739 2.1714227 -1.0948797 -2.7097836 2.9993453 5.4628377 -2.4487548 -2.3045 1.4831923 3.0204053 -3.0530674 -1.3185607 3.385868 0.1408111 -4.619722 1.6027696 0.7939058 2.4202971 2.32001 4.347097 0.7019416 -1.8560024 0.59182143 -0.24059135 3.4786139 1.1908332 1.7630627 2.9878726 0.6443539 -2.3047333 2.199474 3.7086892 -0.17913172 0.77604717 2.0241752 -3.6165266 2.3124003 1.2848728 -1.3728501 1.491865 -1.212929 -3.756596 0.71702254 0.638075 0.30714098 0.6381107 1.2802225 -3.2125084 0.88012975 -0.6978898 -2.9493377 0.74208534 -4.474522 -0.77442664 -1.5670333 0.7745764 -0.31099012 2.2562585 1.8488009 2.9004111 1.1878598 -4.476656 2.645472 0.3408528 2.3315816 -1.9559851 -1.3116064 -5.3560276 -2.408545 1.2148541 -0.26875433 -0.52354455 -2.182804 0.6082777 -0.40805337 0.11875951 -3.9816587 -1.2739446 1.3300623 2.1020882 0.5355445 1.7274518 1.3189739 0.43170187 3.3443549 -1.8644996 -0.47177914 -0.24273662 -2.4845266 -1.2038832 -4.357927 -0.047878478 -3.0147994 1.917225 2.1780882 -0.22410366 0.98841256 0.6691146 -1.0977118 -2.055379 -1.7860689 2.6388164 2.1243029 -2.1714642 1.6731732 2.7252667 2.3754783 -1.5877842 -6.3849254 2.1058445 -2.1033502 1.7727344 3.818068 -2.4983044 -2.9966686 0.8652638 3.754418 3.3129547 1.7907486 2.1142454 5.2701936 -1.1791266 -2.4362974 -6.213882 1.9115455 0.4243218 -1.1939212 2.611012
|
91,885,989
|
CHZ868 is a memger of the class of benzimidazoles that is benzimidazole that is substituted by methyl groups at positions 1 and 4, by a 2,4-difluoroanilino group at position 2, and by a (2-acetamidopyridin-4-yl)oxy group at position 5. It is a type II JAK2 inhibitor with antineoplastic activity. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a member of benzimidazoles, a member of acetamides, a member of pyridines, a difluorobenzene, an aromatic ether, a secondary amino compound and an aromatic amine.
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-2.4873126 8.126271 -4.834141 -5.882542 3.933086 -8.2550955 -10.645324 5.8598003 -2.3572521 2.331649 8.595614 -10.597588 0.5846552 13.781072 3.9965994 -4.419696 4.860737 -1.3484259 -14.371055 7.730005 -8.983939 -4.296343 -2.2764382 -8.44013 -2.4809394 -1.765092 1.9724892 8.5685425 -1.3680372 -5.986082 1.8831925 1.1128545 5.4758067 7.44657 -0.30599377 6.6856537 7.085912 3.956717 0.94821393 -2.846304 -2.3126087 4.892378 1.0201323 -7.888249 -3.6868641 -5.1356606 10.165282 -6.1463428 2.4309332 5.3217773 9.636528 0.94831246 5.9661355 6.5498347 -1.927968 -1.0925956 -1.0528167 -6.016669 -7.29289 -2.924454 1.6631067 0.4355776 0.25768945 1.2645556 -3.880786 1.9738908 1.1155275 1.3255922 -1.1940429 4.615971 1.1897417 0.9549752 -5.433248 0.077136844 -6.1423774 -0.26957372 -5.5910916 8.131094 12.489272 8.868615 2.469848 -5.9329553 0.32162002 2.0275342 -0.6099828 -3.1434839 0.35306266 -1.8874158 12.390521 -4.8760285 -8.067608 -10.208837 0.7781056 0.8895027 1.9451964 3.2524083 3.0656474 -0.84907424 -7.751705 3.2690027 -1.1914986 -7.3998575 -8.109799 -2.5169582 2.2863674 2.7571104 1.1769524 -4.480323 0.0049441457 5.699159 -6.278353 -2.8550851 -5.2914863 -5.1710124 8.074765 -8.455444 4.2116594 5.6497507 2.9563181 8.584403 6.1867237 -5.0443783 -7.9295297 -1.908134 11.253243 -7.820055 14.585089 7.3113685 -2.1559763 4.2520223 8.083943 1.6893606 -14.347226 5.1753893 13.593749 5.1311817 -3.148727 -6.9894958 6.1014433 10.549799 -2.1904674 -1.7965021 -0.31333748 7.0916643 12.181006 -12.819494 -5.371023 5.213291 -11.115383 1.6782023 10.753871 -6.015217 -16.210194 4.083857 -2.4118466 -3.7224045 7.957871 2.9879541 2.8556623 -10.651957 -2.547887 -2.7754033 -9.543717 -3.6943603 6.7748146 -7.8581305 13.964006 5.183347 -4.4378095 -4.705444 -0.99461806 -3.8640208 14.148735 -2.5609784 7.1687717 -7.144806 5.8482103 0.9638232 -5.7947016 1.9233265 10.212947 0.023153827 -3.4315758 -2.454922 8.792151 -0.6300035 -10.028837 4.734184 -0.96711785 1.2216265 14.650967 -4.371187 -1.9484166 -4.8870864 -4.7451 -4.9052634 -0.03668183 -3.632404 0.011775164 -0.48809108 4.9240775 -9.247119 1.9300139 3.4783094 -2.6734424 4.7443247 -1.355269 -3.1413336 11.141463 4.434928 -3.6137726 11.525936 4.619851 7.989041 8.548579 5.530912 -3.007627 5.4238486 -5.4363513 -2.9072697 5.850077 -14.753155 -13.595025 -4.183148 -9.090598 0.6812261 10.337093 -5.334708 4.089618 -4.7055445 0.37750793 14.602047 1.4973543 -7.4132957 -2.33235 3.2351472 -2.1353574 2.9033396 2.881603 0.041788578 3.383365 -7.4602275 -6.157851 1.9570725 0.6143967 -2.2908213 7.5070467 2.14872 -7.5832367 1.7331544 3.3649518 8.850377 11.353751 -1.6665566 -10.5289345 -0.0640858 5.555689 -6.9799104 3.2183287 -9.858975 -2.9519148 -4.1332226 -7.4453588 7.475245 -11.251594 0.207354 -3.3055794 2.9246256 1.0114641 4.87048 5.6831455 -1.9238728 4.5129805 11.276171 16.887064 -8.865384 5.0309925 6.8326397 0.8139521 0.2171123 -11.303608 -6.730631 -5.770108 9.8260565 5.4467964 -3.687152 4.095508 -2.9534788 4.1255074 -3.9351144 4.7788167 1.0752101 11.665456 -5.9801564 1.9213922 -9.965645 0.6845311 4.933701 0.45803 4.7398624
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68,575
|
17alpha-ethynylestradiol 3-sulfate is a steroid sulfate that is 17alpha-ethynylestradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as an estrogen and an antineoplastic agent. It is a steroid sulfate and a 17beta-hydroxy steroid. It derives from a 17alpha-ethynylestradiol. It is a conjugate acid of a 17alpha-ethynylestradiol 3-sulfate(1-).
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3.0693908 5.6157165 -1.8095359 -0.875932 -2.0793993 -7.788127 -8.347895 -1.293941 0.6929498 6.8700447 8.313654 -6.3544207 -0.6470566 11.033985 4.3311224 -0.686452 7.2099924 -0.33917576 -11.327136 7.357788 -6.0639973 -4.637815 -7.1338544 -4.1161985 -5.191454 1.508588 -1.6493821 13.721008 -4.108506 -4.6870694 0.07490599 1.1948943 -0.16155967 6.946412 6.9064116 -0.019156441 -1.7057945 7.3614845 -3.8752065 -2.2639935 -6.0586686 2.040279 9.882054 -0.9081675 -0.7204221 -4.7540636 5.303151 -4.5339556 -4.2369475 5.0022793 5.799145 -2.4790907 5.311834 0.9545195 -0.75118816 7.0531163 -4.002471 5.050664 -2.625362 -0.946885 2.3581598 -4.556196 -4.8528867 9.239384 -2.7740746 -1.2938881 1.3667536 1.23849 2.4483464 -0.8272191 -1.6687808 2.405571 -1.3354703 0.029002158 1.9471878 -5.00411 -5.118581 11.201467 6.6794167 8.054588 0.8946936 -2.7018933 -0.80880314 7.864145 -0.31769225 -7.357219 1.815115 -2.701738 13.224641 -4.377156 3.4985332 -5.267888 -5.753161 2.0487266 -1.5747547 3.8017952 1.0550462 -1.3922563 -5.004934 1.444259 -0.8252548 -6.4367733 -9.192828 1.6410291 5.4963346 4.1214857 -5.624509 -8.994905 -3.8779874 7.718477 -8.956003 0.49031687 4.3596144 -3.3461688 8.7471485 -4.086048 0.39954412 1.0364364 2.6142511 9.125496 3.2357988 1.9043585 -5.4110374 -4.035483 9.944653 -9.609292 9.7656 4.013902 -2.5960984 6.6535435 2.4505548 -0.77433145 -7.6105747 1.5573425 7.630091 3.6285598 5.800343 0.20287555 5.104524 5.4131155 -6.601842 0.96233064 2.9564967 2.1500475 4.1293387 -4.378239 -6.897446 4.358833 -4.00607 1.1647528 0.6959901 -4.7678256 -3.471148 0.23495983 3.1376038 0.88705665 4.006084 2.3799038 3.9139843 -2.4919453 -3.4655418 1.4885868 -6.9341755 -1.2280558 -6.11515 -3.1053512 8.973573 1.6634326 -3.9120355 -3.6405098 -0.23559448 2.4093893 3.6448333 -2.254209 -1.3879161 -2.1866097 2.8437443 5.406128 -4.3342843 2.3534372 -1.3357227 7.1353197 -7.605962 -1.1532013 6.282858 1.360673 -3.145955 0.63246226 1.0006189 2.4912434 9.004674 4.017217 3.947753 -3.1482747 -0.08531512 -0.8812901 7.624317 0.15748073 2.2027178 1.0812821 3.1963577 -3.831714 6.2541494 5.121873 6.2789235 5.1661863 0.6330333 -0.26947588 2.803572 6.0729165 -2.5934787 1.4727218 -3.314985 -4.2029047 5.632285 3.0423317 0.27018777 -2.2379858 -1.2662066 0.8886902 3.7052424 -7.4002633 -5.7168207 -1.2843044 -1.3627048 -6.4430895 0.13523218 0.16929623 1.3476857 3.9097507 0.12802795 4.8985677 5.1285577 -0.7531618 -0.005894482 2.9011292 2.036717 2.3500192 -4.197737 -6.3676653 -2.6542773 -5.108591 -3.765468 2.0360878 -6.4467535 -2.1843045 3.5663471 1.8500257 -3.6852236 -3.4740431 0.9904525 4.168977 2.2676437 3.2177234 -2.913098 4.076598 4.663343 -5.5133986 1.4001355 -1.2228005 -4.384453 0.564979 -3.2681427 -0.2178576 -7.167682 -7.076385 0.27054536 -1.1125139 3.0569682 1.4758861 -0.44370574 -3.9344568 -3.9967782 12.572391 12.249087 -3.4737337 -0.40305603 1.9832457 -1.0534335 -6.8215823 -11.305539 -8.779719 -4.1761065 4.9584756 4.0463834 -7.5757885 -5.19739 -2.341688 10.726332 4.627672 3.7177136 -1.5658497 13.654015 -0.720398 -1.060515 -8.244805 0.7077553 -2.5897434 4.699945 6.0656667
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134,692,077
|
Ganglioside GM2 (18:0) methylamide is a sialotriaosylceramide that is ganglioside GM2 (18:0) in which the carboxy function of the sialic acid residue has been converted into an N-methylcarboxamide. It is a sialotriaosylceramide and a dicarboxylic acid diamide. It derives from a ganglioside GM2 (18:0).
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-0.8628502 21.0164 10.754715 -17.433693 1.307524 -40.885475 -3.2355175 8.380604 6.373457 13.165146 14.024134 -20.478485 -11.58038 0.9880378 4.6968226 -9.997536 7.015246 -5.4828877 -55.06001 19.44082 -20.852571 -35.71361 -20.103016 -31.5749 -18.228655 17.648167 10.248439 25.3654 -8.198252 -22.896698 8.729565 -16.619164 0.67475367 27.381742 38.74571 14.111946 -17.233873 41.46693 -2.0394118 13.125971 -21.430832 -7.3269305 -1.922684 -2.533905 -22.198977 -1.0393152 -5.917692 18.775976 -7.0646906 46.293964 27.075336 2.0196936 27.585686 14.470135 31.886074 -9.941772 0.35267633 19.81951 -5.006064 -11.565836 7.3910937 -31.172176 8.5118685 34.396435 -1.9554777 0.54871124 10.856571 2.6632261 4.317676 -14.825542 0.16191661 5.5285635 -28.65636 15.0504875 -5.565096 -7.6619687 -30.264862 26.548836 3.3439453 9.990215 -30.67963 -16.052036 -7.561826 20.40913 15.446123 -9.46655 19.946976 10.101482 37.51272 -12.833419 2.2713263 9.67353 7.7747846 7.265296 -1.7188016 -3.025545 16.616144 3.9490376 5.0654087 6.7011356 27.325068 5.567115 -31.933187 -5.3449054 0.8715566 12.517014 -4.169284 6.275276 7.3505616 26.964132 -22.0207 14.845118 -11.152841 -6.0789375 27.741343 -18.142265 -12.953707 19.09725 27.303396 30.328194 32.899178 13.063442 -29.846617 -6.466704 22.583578 -56.187225 39.96241 35.368298 -18.103334 25.695679 20.276426 -1.0916895 -32.74353 37.263165 46.961243 -1.7965705 12.432119 -1.9168111 54.45439 21.168098 -23.665335 -0.4157025 7.314824 18.622871 54.63857 -44.498177 -21.07677 46.586742 -34.261997 4.1650834 15.367642 8.25842 -29.81987 14.229919 -5.161623 12.821819 40.099808 35.91563 58.157032 -10.4815645 -48.525898 2.8201444 -26.310585 -14.87067 22.96485 -2.3735583 55.958996 27.797222 -28.871641 12.902711 18.005873 34.39333 12.929278 -4.134308 -11.744973 -0.681707 51.96989 36.266243 -29.483593 -29.326803 -14.736699 5.01856 -26.008577 8.410166 16.279263 4.807333 -0.813697 -10.009588 17.40587 16.017769 18.319403 30.805405 0.21719159 6.255552 3.1565888 14.857102 9.421862 14.254456 14.931719 5.758501 -9.361701 -2.5684643 15.969323 28.664911 11.930968 -15.704291 0.4586824 0.33591413 0.8527271 13.364755 -0.6346286 -5.9466033 -2.1280317 -20.798138 -5.4398785 14.488615 -17.961191 -4.2201633 23.66878 -14.234495 -6.9776945 11.960065 -11.719551 25.287064 -41.20015 -9.665599 -23.983027 9.613983 -7.6937866 25.93212 -0.62320703 8.04985 -7.391224 -7.438842 2.3426104 0.91711706 33.19446 0.47417977 -33.39369 -12.337601 -3.2829413 -5.3684397 6.4090567 -11.164181 21.64452 8.689503 4.3148103 -15.668189 -13.975946 12.489345 18.952045 5.5180316 -9.595861 14.880865 11.056332 4.854788 13.598426 -34.31441 -20.927086 -1.6854277 -6.280507 -21.608606 1.7542641 -10.138239 13.126314 -6.6277194 14.701672 0.4149416 33.547005 -13.017697 -5.2027345 -5.633505 1.3965045 6.5102234 28.6236 41.171043 -10.942392 -15.9811325 23.922731 4.620065 -10.9765005 -2.4641955 -0.27385902 0.5676726 34.55848 -6.946006 -8.763797 -4.062528 32.1782 13.953221 28.015995 -9.386823 43.356697 -7.471821 10.8829365 -41.815525 2.1132586 -6.040529 22.639744 16.924604
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71,296,223
|
1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as (9Z)-octadec-9-enoyl (oleoyl) and hexadecanoyl (palmitoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-[(9Z)-octadec-9-enoyl]-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
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6.6605134 14.013368 6.019223 -13.743132 3.0249443 -12.59159 -6.2357316 11.687304 -7.974909 7.707821 14.457917 -14.00208 2.5389895 -5.5075297 -2.744757 -8.132009 -0.5125262 11.415814 -20.606113 0.88052255 -11.512706 -7.4081645 -0.40218735 -23.156054 -7.7836223 12.362521 0.73385155 17.462461 -12.19387 -12.333692 1.6831037 -10.325284 -4.8739996 11.455258 16.474749 11.57308 -7.9721107 26.618086 -4.055709 11.656625 -5.915388 -14.637428 -2.9915962 -8.458766 -19.745337 0.80244017 -2.977473 7.312451 -2.7045374 11.974916 16.952969 7.453216 12.2773485 10.338933 11.227891 -14.50056 2.8942306 -2.1403399 -2.5015273 -7.7719374 -2.366932 -21.300545 3.908011 24.761581 9.955899 1.5271482 2.2670772 -4.2378163 10.422278 -3.2771807 -0.056255132 -0.23087284 -11.361846 11.384168 -5.2325687 2.0689938 -6.223212 13.126404 4.2124434 5.039348 -12.904557 -3.8594747 0.6067666 12.207168 3.9027283 -0.8642602 9.603337 9.431566 25.396193 -12.512234 4.321299 10.387984 11.341046 -2.8664856 -1.0783252 -0.5622318 6.850828 -1.4718975 11.865678 12.529575 12.519882 9.192521 -10.9368925 -2.8406537 -18.0396 7.170437 2.9680896 0.89309645 6.7481337 18.487272 -9.444015 6.5762453 -17.292776 -3.2533398 4.662946 1.3933846 -7.0785136 6.62026 12.887329 16.035772 23.782162 6.0964 -14.538109 -1.5472606 9.823472 -30.609173 17.304115 24.002058 1.9934607 15.674268 21.686716 -11.595032 -10.002973 10.600023 17.276594 -4.595811 8.527969 6.2756543 27.922152 2.3773155 -12.81383 0.36499223 -0.7776974 9.624203 24.30413 -30.95657 -7.2917476 24.049116 -17.658175 3.288304 7.282458 1.6369252 -16.479101 4.189414 -8.80725 8.015144 13.098026 23.379421 30.80305 -3.626768 -21.76455 4.499816 -12.594193 -14.417159 15.753946 -0.062098667 15.146181 17.082407 -13.031676 15.038445 10.601706 18.47372 -1.587321 0.8267062 -6.23505 -2.0302103 29.263756 11.395997 -19.87803 -23.781467 1.4506055 3.105653 -10.6507435 2.85153 13.279062 8.486675 -2.52089 2.097029 10.62812 15.60605 4.517852 27.257668 -3.719297 -1.2812525 -1.2495487 2.4813051 5.2046742 12.392488 6.897186 3.3479455 -14.829094 -2.2783835 8.15826 9.410327 5.8455305 -11.785791 1.2389816 0.06455186 1.7048056 4.6530323 -8.254607 -2.38961 8.619248 -16.696888 -1.7938764 -0.9716432 -11.439081 -3.2177215 21.674885 -6.598642 -7.4826016 11.890498 -10.608448 11.120161 -35.62661 2.9415638 -10.894534 2.0981913 -11.945503 12.728248 3.1399758 6.7731423 -9.987035 -11.455934 3.6288745 0.6362519 24.847208 -0.9501753 -11.044643 -0.9401421 -0.5452057 -4.4218597 7.0799756 -7.5602465 9.619124 6.139564 2.7106097 -4.0401793 -5.9958854 15.981835 12.394695 -0.9383377 -1.642765 1.5680939 4.002982 -5.6823907 12.2172575 -16.764906 -12.513754 -6.7007303 4.9536705 -11.517196 0.61160916 -9.265443 13.521068 -1.4022124 1.3675543 -10.784757 15.32102 -8.783316 -8.810647 -5.1386676 3.6739101 2.1473675 6.4989853 25.869423 -7.4990144 -12.888445 14.502513 -5.878917 -7.3974085 -2.1851566 -8.187766 -4.0415387 18.750175 6.805204 3.8712618 -5.6840944 12.82272 9.244326 17.197924 4.2028713 14.246082 -3.6504333 9.291344 -14.585982 6.377406 0.28042394 8.141324 11.703675
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93,516
|
Tebupirimfos is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol.
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1.9006078 4.509221 1.0796252 -3.2884266 -0.25067025 -1.7264395 -3.3311043 3.1502836 0.45768052 2.9411473 8.751507 -5.8127866 3.6402066 9.186942 2.6091583 -2.267004 3.3920593 -0.92731416 -11.132243 4.643399 -6.329044 -1.0903083 -1.8934226 -5.3258433 -7.2703285 -2.6012049 -0.24014783 9.230613 -4.27929 -3.8519201 2.2055993 1.5368718 0.07496318 6.616117 5.277054 3.4877372 3.2170777 3.709046 0.04681191 -1.6299884 -1.2651733 2.251199 -3.5964136 -5.516095 -3.967344 -2.2987292 7.1929407 -3.115882 0.6714065 2.4580946 7.6353846 -2.077404 2.9182894 2.635542 3.2734027 -0.085708 1.0529513 -3.473967 -4.1884212 -3.3851788 -0.03455457 -5.0380216 3.1878583 8.366394 -0.20884252 -0.7926097 0.962687 0.04783374 1.8543522 1.6936173 -3.5260124 2.4202218 -7.3364763 2.5254977 -1.4383736 3.0842524 -7.3182764 3.327857 3.9233122 4.4878354 -0.1809164 1.4787173 1.451299 3.3021317 -1.7630515 -1.460455 3.778521 0.80052525 8.36373 -3.5948393 -4.1865315 -2.9542358 2.6167095 1.6216402 -0.22040464 3.2332106 5.1166306 2.3075228 2.6423576 1.8473706 0.59707236 0.96569777 0.14512128 0.8769473 -1.7139119 -0.53023803 0.6431093 -2.6767375 -0.3891899 8.705113 -5.253885 -4.9548607 -6.6931834 -3.351183 -0.007020492 1.3425183 0.25488418 1.6996905 2.9285505 2.4447207 4.1253834 -0.9984041 -5.4164896 -1.6181176 4.36748 -8.675334 10.78836 3.9735377 1.982089 6.5810304 5.0911493 -2.3725097 -7.4224043 4.1662216 4.4990425 1.3767059 -0.012586981 1.4736186 6.7928905 5.8172035 -4.306182 -0.5863898 -1.331654 2.415381 7.524581 -9.296323 -2.0187426 5.3254085 -6.321624 2.137793 3.0617888 -1.3494594 -10.144057 2.8171113 -0.6556299 0.5696134 0.023206927 5.2343497 5.756418 -4.9959455 -1.5962896 0.1731359 -7.722818 -2.2933106 0.93697494 -2.75653 8.635716 6.017738 -3.820818 -0.9238508 3.2739894 2.9243002 3.3656847 -0.5392618 0.9712168 -4.6306543 6.773812 2.6106315 -1.85381 -0.24646124 2.741595 -0.045018315 0.28525257 -0.860771 4.543727 -1.2469716 -3.2293031 2.7511563 -1.007139 -0.28525472 5.6820393 2.4217863 -0.281728 -4.129781 2.3988106 -1.3158238 -1.7741973 -3.664573 0.58101773 0.67896134 0.72474 -1.8105627 2.7422369 3.5633004 -1.4299409 3.7017198 -0.5568881 -1.4455847 5.23482 3.8934603 0.043268085 1.3672936 0.9217559 5.0475445 -0.06788385 5.8259406 -1.1942195 7.0443726 3.4607253 1.386563 0.4590654 -8.235625 -3.8830154 -0.7317779 -7.641902 -1.608954 2.6402113 -2.2663386 2.3334231 -2.8264692 2.3575606 8.1942835 -0.8423354 -4.2222724 1.2329059 1.9895849 1.3579073 -0.46750966 1.3045175 -0.7558749 1.9275905 0.29618952 3.0862951 -2.8833156 2.007927 1.4782765 3.051633 -1.1715926 -2.246868 -0.0075747743 0.31770903 3.789691 6.775209 -2.4943233 -3.1268678 1.2325795 -0.63031536 -5.095397 0.25012165 0.4448821 -0.53331083 1.3593075 -5.723982 -0.44962603 0.4942428 -0.024666637 -0.2514062 0.80894053 1.9168087 1.2750305 3.0899284 -2.631694 3.416945 2.2505689 9.592128 -4.2602186 2.6301818 0.45197836 1.9650055 -0.8351828 -2.3776865 -5.192763 -8.600996 3.94633 5.43919 -1.2153358 0.8154798 -3.5714622 1.6465561 -0.65701044 5.089638 2.6596086 6.1622777 -6.175508 1.0737269 -5.8017097 -3.409383 5.572933 -0.8238348 1.1259589
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67,249
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Pelargonidin chloride is an anthocyanidin chloride that has pelargonidin as the cationic counterpart. It has a role as a phytoestrogen and a plant metabolite. It contains a pelargonidin.
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-2.066693 2.9332476 -1.4983717 -3.9220853 2.1686287 -8.521428 -5.88154 2.2923114 -3.2154098 0.85277706 7.8953185 -8.639436 1.473343 12.352383 8.909622 0.66457546 4.8642936 0.7725327 -11.95298 4.804978 -3.7658167 -6.203903 2.6295564 -6.9884677 3.8060987 -0.06001015 -1.2184361 7.5139923 -2.8790154 -1.744175 -0.7510813 -1.2320325 4.5865 2.9009843 -0.91115993 3.155807 0.71883434 1.8053839 0.934428 -2.396748 -2.7602367 0.9014517 0.056665957 -6.884133 2.5267005 -1.1716629 8.99758 -4.2738233 1.94175 8.494764 6.1512394 1.2528055 2.6868286 3.6858916 -2.4041476 2.7502813 -8.11618 -3.7490869 -2.9959536 -0.6283014 -3.9994116 -3.1972322 -1.8248894 0.9171237 -0.14081961 -1.2399681 0.3853045 1.3247848 -3.2469258 4.6601925 4.6882195 -0.39513594 -0.27563247 1.3085148 -3.2257776 -4.5140257 -6.9147077 10.621532 9.002892 6.6342425 2.3945851 -4.640522 -0.48201442 -0.78507125 0.5238735 -1.7309108 0.4662843 -3.3640466 10.522656 -3.6484718 -0.09606022 -9.4067955 -0.9599404 -0.6290378 2.4496717 1.5855144 1.4729239 1.0293422 -7.242675 1.002963 1.2226019 -7.5697093 -8.672801 -3.117499 6.5410557 0.84144986 -1.1647309 -3.1810904 3.7448497 -3.314739 -5.765851 -2.496431 -2.5358999 -0.7731842 9.458657 -5.4912014 2.76396 -1.6676235 2.2796795 7.817483 4.176042 -0.37458968 -6.1705675 -2.561279 8.945801 -6.494995 3.057778 7.8112807 -4.329723 0.8820603 1.8340908 1.5599326 -8.276905 -2.0697432 10.447208 6.4014325 -2.540229 -6.332423 4.1523714 6.4531107 -3.5514681 -1.6086117 -1.6180906 4.5920105 11.812485 -7.3242617 -0.92915297 -0.05712128 -7.0858154 1.2880907 10.243762 -3.8467693 -14.748227 2.8872669 -4.610752 4.042135 6.0993915 0.82725084 -1.8629854 -8.619399 -1.0503803 0.3265043 -0.66587853 -3.5195594 9.399721 -2.7933521 11.385659 3.5620837 -0.6039935 -5.4526844 -0.32502177 2.5637078 7.59645 -2.3141026 2.6416292 -0.66317946 5.0494475 -0.57189864 -5.0066175 3.2259858 4.9057 -2.774784 -9.816769 -3.9454298 4.4941216 -1.7098899 -6.290111 2.6236818 -1.2271186 2.355732 6.4390745 -0.90147036 0.36892503 0.48387876 -8.601481 -1.4293559 4.750767 -2.3112838 -2.2727175 -2.971853 2.8784435 -10.557252 2.9419963 1.2694803 -0.7609446 -1.2623036 -1.782763 -1.2496006 6.4241323 2.5714793 -1.8566482 7.674155 0.41334754 0.2914639 4.0219674 1.0389161 -1.623953 5.0382137 -0.7221583 -4.786617 1.9698159 -9.334575 -5.614533 -2.8494773 -5.919808 -0.99300075 7.247795 -3.769304 1.3114287 -5.2152324 4.7583523 9.763122 3.490771 -1.504291 -4.8618474 -0.77663517 -3.5900323 2.4309375 0.15850738 -3.0447478 1.3480179 -6.5443497 -5.0229506 0.4999468 2.17788 -1.8782982 2.366827 -1.0171107 -2.6235738 2.4331708 0.046323307 7.3576326 3.162815 2.7556758 -3.829566 -0.45376337 2.9587958 -6.0342336 1.0425346 -6.696182 -0.28269503 -4.824534 -5.2693086 4.4256325 -8.376513 -0.20831296 -1.0032166 0.9019718 0.31493932 6.0059457 3.694922 -3.0825794 -1.4620576 12.462118 9.288449 -2.7536058 4.587032 6.37723 2.8616595 0.20421967 -7.647453 -8.02296 -4.3582144 6.9085164 6.049276 -5.3289614 5.138285 -1.1973602 6.7085934 1.8255378 0.5415101 0.75180936 6.436372 -2.2973945 2.3129325 -4.419017 3.5511765 -3.8513207 2.8969538 2.6659565
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6,999,105
|
Benzydamine(1+) is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.
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-1.3541242 5.324226 -2.583214 -3.7507722 3.3576424 -3.7024355 -8.811631 4.599178 -5.136633 3.8511958 5.7848973 -5.340826 -0.53910106 7.680005 3.302379 -4.0089426 2.7062733 2.0911756 -9.819691 3.4740849 -4.413495 0.91008955 -2.5827029 -6.684953 -0.15696737 0.45830843 -2.0442905 7.427648 -2.995575 -5.9224086 -0.6419887 -1.2852403 0.36073905 3.3670328 1.2336135 3.1604786 3.6434126 6.7096124 -2.476449 -2.8845692 -5.075388 0.0942259 2.6493876 -3.8629682 -6.0783386 -2.330376 7.6466494 -3.8823373 0.20574534 2.6018012 6.2959476 -1.5560604 5.40725 0.92771643 -2.5335503 -2.6748807 -3.6688404 -5.3797817 -6.924669 -1.3790673 -0.68574065 -0.5249076 0.1574175 6.0979233 0.7382503 1.7721617 -3.1595623 -3.8077228 -0.4487105 4.167971 -1.4144108 1.4039135 -3.3767354 2.8379815 -2.3957467 1.1227612 -2.1484447 6.0575604 5.1692824 7.6759143 1.9476962 -2.0195835 2.6971622 1.2209067 -4.8005004 -1.1549373 4.9260206 -1.4285233 8.807856 -2.0180607 -2.6002426 -5.000595 1.5841985 -1.7697532 0.19435781 1.4896536 -2.157344 -0.22181723 -2.848443 1.9140261 -1.1466414 -1.6837091 -4.758692 -1.798432 0.4945261 3.5704668 3.20245 -4.55381 0.26744455 4.0784554 -2.4800198 -3.9116611 -7.4526744 -3.7311616 7.580802 -3.654097 4.003547 2.6881874 0.059933513 6.3567204 3.091138 -0.5611163 -6.6867585 1.7286856 7.2296515 -9.554025 6.3787866 5.3856015 1.8959135 3.0352576 8.165411 -3.2106674 -8.139282 4.188547 6.77483 3.5952752 -0.38081762 -4.0477176 2.205132 3.6234763 -4.5293303 0.5770776 1.1534969 3.3841784 9.136547 -6.1193423 -0.9091302 4.547325 -8.781155 3.0730784 10.513901 -5.5430427 -11.4809065 1.4847723 -3.357862 0.13125399 3.0943542 1.955579 4.774473 -7.2450123 -2.4166884 -0.90214545 -7.5476804 -2.9912717 5.609922 -3.4001203 10.353235 5.477981 -3.1134317 -0.5629052 1.9607992 -0.5979608 6.7754345 -0.5666607 3.9105282 -4.9805565 4.609705 -0.9106772 -8.538703 -2.5249019 7.281339 0.5276546 -3.0428584 -2.6508727 4.1583624 -0.072117314 -6.0592613 5.01964 -1.8619769 1.0576142 7.725902 -1.5838865 -3.1169648 -0.798017 -3.6066325 -2.2323503 0.044068545 -0.08771952 -0.035220973 1.7163914 1.2026452 -8.757464 1.9867048 2.2776554 1.0622749 0.18382986 -0.26795977 -1.1713653 4.950289 2.4418619 -2.7978363 5.838586 4.1761904 0.2992815 4.058479 2.7143526 -2.2581663 5.273056 -1.2199275 -1.8244338 3.262544 -9.547365 -6.179984 -3.3274107 -10.045922 -0.4262799 4.9746437 -3.9388125 1.509798 -1.9250761 1.9682368 7.082807 1.9324155 -1.6890652 -2.5500782 0.56931883 0.15226485 -0.096858725 0.39363596 0.6708298 2.2284887 -5.341332 -2.511658 -1.2792892 -1.2752026 -1.4048008 3.5872228 1.3901148 -4.5773234 3.737739 3.5603197 6.1202536 7.2137017 -0.71250886 -4.910468 -0.41774306 4.1746984 -7.007615 -0.10247848 -7.141504 0.7494151 -1.0365635 -7.3923025 0.3779896 -3.4345791 -1.1474762 -4.1725483 0.33479005 2.2048879 4.7670774 1.98615 -4.743147 3.1762328 7.78068 12.43125 -4.59412 0.8740864 2.9835832 -1.675077 -2.7578297 -6.528468 -9.089104 -7.675921 4.630813 4.1414623 -1.7008129 6.042078 -2.316129 5.471676 -0.15723974 2.0856411 1.9000132 8.073866 -4.4574666 4.0157323 -5.6479797 1.1013983 5.0274215 2.1788595 3.855177
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121,232,674
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N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.
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4.3427057 9.067169 1.9024874 -8.184656 -1.2237704 -8.285697 -5.2866697 4.501764 -9.927227 8.5796385 12.265463 -8.090351 5.7941713 1.1584172 2.4255283 -6.238898 5.51846 5.9795966 -14.949282 4.6800866 -4.730579 -5.6065536 -1.6815145 -13.447832 -6.024042 8.203251 6.035803 14.580179 -7.777214 -8.87806 -2.2923036 -6.4760275 -3.1270213 7.841095 13.139629 9.654325 -0.9506594 11.575381 -0.25019744 8.676388 0.031447962 -8.782553 -0.90772915 -1.4912245 -11.399581 3.05315 -1.0043995 2.0283716 -3.8297327 4.5268626 8.628241 6.548395 7.3560934 7.3081427 3.3974829 -5.9036093 -0.99717504 1.2880906 2.2254305 -6.162425 0.78130746 -9.993271 0.10424657 12.31398 2.9176784 -0.30778518 3.0249093 0.2461476 6.21079 -9.231445 5.848284 0.15830097 -7.654704 3.3154943 -1.7834903 1.7034755 -6.4508166 8.334677 3.7119405 4.3539114 -6.394636 -2.1712363 0.97592515 12.016066 3.097559 -1.9669906 -2.923678 1.0213493 12.182118 -7.6822534 3.2020447 4.963788 8.716401 -0.17486113 -1.628401 0.016459793 0.21540767 -0.4884248 1.2905674 4.083444 4.887024 2.1977212 -7.205118 -2.5835397 -7.443414 6.5346904 -2.466951 0.38067436 5.005957 10.170451 -7.989479 0.75710607 -13.459938 -4.884647 -1.1174514 1.5280383 -7.0128293 7.586295 5.3133645 12.006586 14.845426 0.59061515 1.3795539 0.9047788 8.987234 -20.712578 10.797517 13.99438 -4.8725915 11.277475 12.393233 -7.2580395 -5.188224 3.8007572 9.245009 -6.512022 1.9672163 1.3349686 16.53582 4.2545915 -4.174768 0.65838474 4.429871 7.7545195 11.324775 -18.463644 -5.408102 10.550647 -9.352436 -0.6082207 -0.12987486 -2.4396203 -10.537416 3.9091797 -2.2705913 1.5212922 2.5446513 11.51815 17.60758 -3.5279596 -14.628492 6.7605467 -2.1682591 -7.3423615 10.057472 -0.6744971 5.4791446 11.984619 -5.991446 6.2736297 0.3685943 10.280945 -1.4572982 3.861993 -2.3123112 2.3546293 16.73852 5.8848248 -10.207578 -8.996865 3.893284 1.5461693 -8.539626 0.83603424 9.018225 5.528353 -6.2488465 -1.7172563 4.6819916 8.554761 5.094112 14.430898 1.4796267 -4.0322595 2.018674 6.625787 8.273709 5.531294 7.567189 1.341501 -2.4185734 1.0833852 3.6560292 1.904417 3.0254807 -6.301716 1.6740856 -4.321902 4.27189 -1.6053683 -2.916875 3.296122 7.3078847 -11.19438 5.5244207 -3.5868514 -2.966879 -7.207511 8.375125 -3.794787 -2.9620833 11.850596 -6.7855144 6.1393523 -18.212759 4.6487956 -8.510092 2.2193995 -5.6044617 6.891014 4.69465 2.3674397 -3.0070105 -7.0736036 3.595843 -0.59955347 10.856781 -3.9021153 -8.2893505 -7.443602 -2.1722195 -1.3431603 1.7428541 -4.05632 1.0516177 4.491329 -1.5984441 -2.0948067 -5.517833 11.236856 11.365273 2.0396461 -1.210746 2.36541 2.5439818 -6.007428 12.323648 -3.2229698 -9.345045 -6.312853 5.320413 -8.88093 -3.9322963 -4.1849947 3.7341793 2.9497857 9.411087 -3.2742362 10.443001 -4.816909 -6.8107004 -1.7236319 2.5353086 4.065134 0.59473485 12.708856 -2.4029481 1.1009998 6.654797 -5.913335 -9.380376 6.7611322 -3.9918787 0.9581389 10.23972 6.902683 0.9407194 -2.8442307 10.043395 6.6851664 9.313441 1.396584 6.1856527 -0.91731465 2.900678 -3.7005193 3.5723727 2.659158 5.3411756 3.6262841
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72,378
|
Lycorine is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.
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0.10245964 4.825568 -2.4650526 0.30403695 -0.9966706 -7.779945 -7.135027 0.63501674 2.5404778 2.8066068 2.6769648 -6.442268 -3.0930834 12.099286 4.0338383 2.2741125 6.0148873 0.6114873 -8.097018 6.9464693 -3.6286967 -4.5429015 -6.9565573 -3.8981886 -2.5635293 1.4343445 -1.7955489 9.555969 0.7292688 -1.1761872 3.4761467 -3.2839494 3.5772414 3.9935498 4.576769 -0.01952333 0.7665324 4.6598983 -2.3212376 -2.859366 -6.5701394 1.5870105 3.629076 -0.53202325 2.793644 -5.1860642 4.865505 -4.6535053 -0.25893092 4.7224555 5.0570674 -4.304996 5.3654623 0.52897924 2.0387743 2.2110107 -5.7379656 1.608606 -3.0734975 -0.7300074 2.1228294 -3.936002 -5.0076084 5.299721 -0.1479676 -2.5523527 1.6485193 3.6119466 -0.79880047 -1.250889 0.25392023 0.30138856 0.44242293 -0.49008313 2.04513 -3.7428012 -6.0611563 11.655064 7.5930815 3.5390928 -1.1118029 -3.515473 1.0368607 3.7098 2.1018586 -5.1282544 3.6945293 -4.6184998 12.035423 -5.564682 -0.31631923 -2.9454277 -2.330709 -1.6371446 -4.244263 1.7405574 -0.7461808 1.2702144 -3.6506302 -1.8004088 2.2487588 -7.135499 -9.019264 -1.8478494 7.1883016 2.5856006 -0.94003433 -3.1540694 0.25173384 3.2510726 -2.8143318 0.99029636 1.8971452 -0.36803973 10.345518 -6.290389 -2.335539 1.4376411 6.935733 5.336296 3.3108997 0.813846 -3.9665265 0.42774343 7.254204 -9.936507 8.018447 7.358883 -4.6779656 4.621669 1.5929482 2.6327186 -8.643606 2.341461 12.017234 5.8006067 3.2854164 -1.1092081 3.8688314 6.892721 -2.3773139 0.04078993 2.2179224 3.497598 5.125611 -2.3853612 -2.9933987 2.6709194 -6.5438685 0.93908894 3.5054424 -2.09886 -8.24936 1.0014327 -0.65033305 1.2570014 7.671524 0.2701028 3.3830903 -3.8099353 -7.0725145 0.17856345 -4.0915174 -2.3830376 0.61672235 -3.6170216 9.6714 2.7035878 -3.7114103 -4.231969 -0.9222186 2.3080177 5.7021127 -1.3444833 -0.52074313 0.1180458 0.30327946 5.6488233 -2.2249904 5.182107 0.039745994 1.7825176 -7.48278 -3.0791678 3.4650643 -2.8880565 -1.6752001 0.02194842 1.0277181 2.784083 5.7059956 -1.5193346 1.2232765 1.6538076 -3.1363807 1.5625477 3.738211 -1.379696 0.62532437 2.7313654 5.7556953 -3.7199132 2.720172 3.3387976 4.3063045 1.860901 0.44793835 -2.7533755 1.4391557 4.302986 2.1163676 1.4646068 0.031539932 -2.9174447 1.8987464 3.6291373 1.0885239 -1.5465442 -4.0148573 -2.6357381 5.2636175 -7.659377 -3.7668757 -2.2232394 -2.3856208 -6.447569 -0.18922167 -2.7885365 1.647278 -2.0719712 3.6931596 1.988776 6.3617787 -0.03771946 0.6166892 2.341875 -0.100525826 3.1917727 -3.1299253 -3.162056 -2.965261 -9.452813 -7.9380136 2.0114832 0.18489957 -2.0159075 2.8431191 1.6534696 -4.823228 -3.7232504 4.567861 6.726296 3.4473584 3.4062676 -1.8764799 1.7897884 4.4100313 -6.23254 -1.6868008 -3.4431353 -3.7843685 -3.5949352 -2.6545856 1.3653517 -9.130627 -2.9685004 -1.6174637 0.42748266 2.3353496 3.8900695 0.4278658 -2.919142 -0.9625973 7.138781 9.373202 -3.215895 0.6493304 1.246804 -3.1458747 -2.288984 -10.470794 -3.1656294 -4.0172887 4.7543073 4.348132 -7.3268437 -2.9182796 -1.7610859 5.62008 1.3777896 -0.6691947 -1.8105558 9.755185 -1.301033 2.3716674 -7.867891 1.5846391 -4.759368 1.6589869 5.70957
|
16,742,799
|
Alismorientol A is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
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1.7899699 3.0180771 -0.85559654 -2.6763217 -5.4145517 -3.3296814 -1.123889 -2.1129498 2.3342428 5.0554566 5.603569 -4.954944 -2.0076418 7.164905 2.0182915 0.19878443 7.381289 -3.2766428 -9.429428 3.395358 -3.3029003 -8.279937 -6.0938544 1.6784965 -6.5950913 0.6643013 -0.5027678 8.75229 0.5429705 -5.7449675 2.036728 -0.55938953 -2.358881 5.1130977 9.3127775 -0.21378337 -2.255763 4.7479534 -4.1734514 -0.56594926 -4.9365416 2.7485511 6.740546 -4.1695485 -1.053949 -0.3472277 0.89562535 0.047979876 -1.132267 4.4257927 3.626109 -4.927763 1.7555723 -1.6136113 1.7794839 7.6468782 -2.3762648 6.547207 -1.7002726 -0.733624 4.916517 -5.225909 -1.2648907 11.761814 -3.9272776 -2.6939027 2.7531796 4.1516604 -0.6512412 -2.8979123 -5.5498238 2.028594 -6.60705 -0.7008332 4.0262513 -1.4241495 -0.7180585 7.2800536 2.2428875 4.7077885 -2.0301106 -0.060447186 -1.3584 6.592991 0.61838716 -5.7037687 3.7006025 -2.837724 8.894442 -3.8338513 2.6833782 -0.7194771 -3.6558347 0.29806578 -1.8475246 6.0644555 -0.8760644 3.5387392 -3.3261497 -0.8521062 2.5138142 -7.257454 -5.4955616 1.7502284 5.9977264 2.5567074 -3.179606 -4.6947827 -5.116198 5.8059278 -4.7959175 2.3381298 2.9924006 -2.2398891 7.5772395 -3.3389187 0.85937405 -0.44150063 1.8074946 5.920693 0.038920037 3.4775488 -3.7327728 0.7787221 4.197026 -8.261861 5.8245664 2.7631242 -2.7437124 5.1224585 0.8735141 0.493845 -9.172889 1.6227826 7.4874954 3.2644725 3.2813373 1.9335518 8.554688 4.9086213 -4.5787835 0.07827549 -1.8683668 0.358773 0.06189522 -5.2422056 -6.7444415 3.2873805 -3.0603628 -0.8896961 -3.2330415 -0.2895956 -7.3636694 3.196269 2.2230933 0.01745218 4.1157255 3.0257814 4.046538 -4.238773 -2.6286316 0.5459423 -4.086299 -2.675585 -7.0370507 -0.67863446 10.327989 2.5130563 -5.4104733 -2.0900934 0.8602816 6.0566144 0.32710245 -0.030513167 -3.4691505 -1.6333148 0.71259236 5.133618 -2.881809 0.5540321 -5.2749667 1.644586 -7.2381477 0.9647819 3.6075912 -0.8933691 -3.7046623 2.5838683 0.14634079 0.79804385 5.2394166 4.889385 1.8004175 -4.6471505 5.1651525 0.057360366 6.6237354 -1.0857794 2.0423172 3.3595276 3.7441907 2.4588242 3.6450744 6.274863 4.105754 2.5473757 3.976949 -0.23448028 2.3849053 4.5824924 1.2554456 -2.2718654 -4.712696 -5.6991296 1.8162436 1.1181996 1.5708069 0.9610743 0.8883524 3.4268346 2.4335408 -4.5438743 -1.2515594 0.5176662 -0.7975749 -5.32514 -3.2636318 1.0184484 1.5782163 4.295933 1.2500969 -0.028388709 1.7026993 -0.49465373 0.5702392 1.3132371 0.9251759 -0.040976286 -3.4366145 -7.1221857 -3.4075673 0.6972941 -3.0634239 1.9895217 -2.8099082 -1.6692939 -3.0665102 2.9944882 -2.0264194 -4.6728883 1.8757637 -0.22905423 -1.4208666 4.0722017 0.66396827 4.486465 1.3344958 -1.7167346 2.4765368 3.4505687 -6.343678 0.92256176 -3.4659247 0.48652527 -2.2192736 -2.2003748 2.5650563 -1.2506895 3.2243896 -2.8995557 1.3243854 -3.2254982 -4.2082624 6.03423 5.2745404 -0.7370532 -0.4572873 2.3183563 -1.7842512 -4.562751 -7.246788 -3.0175931 -1.7247106 2.7098284 0.79230654 -4.8931584 -8.689069 0.082293384 7.2865825 4.451948 2.2073429 -3.1387324 10.701201 -0.38605148 -4.502613 -9.304773 0.16833663 -1.449167 3.5716524 3.6642334
|
100,714
|
Aminomalonic acid is an amino dicarboxylic acid that is malonic acid in which one of the methylene hydrogens has been replaced by an amino group. It has a role as a human metabolite and a Daphnia magna metabolite. It derives from a malonic acid. It is a conjugate acid of an aminomalonate(1-).
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-0.7642477 2.070512 -1.3033031 -1.3052542 -1.4761554 -3.5886538 0.5632159 1.4449552 -0.8168108 0.14611056 0.9602912 -3.0465958 0.071169406 -0.6836389 -0.99772686 -0.7539201 -0.19105977 -0.4819329 -4.125183 2.247771 -1.8985064 -2.92904 -0.83408123 -2.4200575 -0.9950301 0.32898122 0.26292884 0.26429987 -1.054534 -2.4542835 -0.45029372 -0.8083816 1.4600908 2.8936586 0.9882687 2.1014721 -0.97021884 1.901214 0.6728535 3.3238895 -2.0213642 1.2691746 -0.27008533 -0.40949184 -2.923725 0.89600945 -0.17227033 0.97582287 -1.5401753 1.6340225 1.7745869 1.0675151 -0.49708843 1.5572224 1.5973707 1.0290364 0.17562535 0.60401136 0.11853633 -1.4650402 -0.2952928 -1.9701825 1.85835 2.7316542 -3.0856142 2.016762 2.2118628 1.18419 -0.04332436 0.9671521 1.803704 2.1120496 -2.092296 -0.68916416 -1.2458764 -1.2281764 -1.4340565 0.2459692 -0.008922547 2.4067419 -2.2517185 -2.0127528 -0.4379918 2.0852292 1.3665829 -2.4261842 -1.8093569 1.8377311 1.2875686 0.67213786 -0.73651993 -0.5931181 -0.6440068 2.3659403 -0.62373865 1.3429244 0.6277199 -1.0674403 -2.088913 -0.41831332 1.4402711 -0.119817 -1.5378426 -1.7109863 -0.3663497 -1.0670233 -1.6026601 0.58480966 -0.95841765 0.080192626 -0.31919062 -1.6946974 -1.4599053 -0.08196451 0.27093014 -0.7925445 1.2059593 1.6663065 0.96182936 1.9135914 -0.24098946 0.09680571 -2.2680774 -1.0082524 -0.1001017 -0.5725563 3.1037037 2.9544873 -1.2527438 -0.6345074 2.0746899 1.2340544 -2.2413015 1.532654 2.982408 0.3844948 -0.6319752 0.2236455 5.199794 -0.2634601 -0.2650436 -0.031246454 0.10189207 1.6467553 4.3091564 -3.3634784 -2.0746489 2.068339 -0.86484534 0.84404886 0.74281806 -1.0626528 -2.4516964 0.67639387 0.76153237 1.3675687 3.6607924 1.2230006 1.7039008 -0.5369151 -2.4624019 0.21156198 -0.49662322 -1.3715402 -0.40937328 -3.0338838 4.798712 1.5811418 -1.3845327 -0.3778243 -0.49506748 1.3146615 1.775337 0.4021339 -0.101851605 -0.5273546 4.768058 2.5331228 -2.3069017 -2.748129 1.7853373 -2.0783565 -3.6233833 0.5983152 2.2724059 1.6285622 -1.4071091 -0.54623127 1.7419559 0.70309114 3.161694 1.8778117 2.3351674 -1.7574612 -0.94892585 0.5996946 1.6793823 0.9014822 0.313839 -1.5126538 -3.0637085 -0.033631176 0.45936882 1.3882904 -0.660769 -0.471785 1.795106 0.16045347 1.9651494 1.5578307 0.93603545 0.45522714 -0.17437732 0.13303983 2.6489778 0.19268523 -2.4535015 -0.6278886 2.8460212 0.01132746 -0.79723406 1.3051307 -2.4592285 2.1799002 -3.6993976 0.17239353 -2.12657 1.6642659 -1.9353005 1.2930404 0.25679293 2.256071 -2.3684015 -0.47253168 -0.024783127 0.57877517 1.2536687 -0.36240634 -1.1234555 -0.7697306 -0.086060196 0.5092092 -0.5446168 0.75619924 0.15210599 -2.677099 -0.4792478 -0.58209014 -1.6818229 -0.25247544 2.8080318 1.1280489 -1.4965653 1.4582334 -1.0439082 0.41016933 1.6887639 -1.6746446 0.6336869 0.43247855 -0.2734455 -2.3357692 -0.06088607 -0.3306993 -0.050757892 -0.052780703 2.519694 0.03263475 1.3498374 -1.6477838 -0.7638347 0.56612945 1.2533454 2.2006602 2.246346 0.07452933 -0.81223446 -1.0857767 -1.109989 -0.9491157 -2.2327304 -0.96726406 0.9728061 0.09211199 2.1216946 -1.5605454 0.864723 0.33462 1.187818 -0.12333819 3.9712327 -2.6660278 1.9894948 -1.8907044 -1.1834664 -2.342126 -0.11375868 -0.38476208 2.3547835 1.2261162
|
6,452,491
|
Ascofuranol is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a {(2E,6E)-7-[(2S,4S)-4-hydroxy-5,5-dimethyltetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl} group at position 3, chlorine at position 5, and a methyl group at position 6. A meroterpenoid produced by various filamentous fungi, including Acremonium egyptiacum. It is a dihydroxybenzaldehyde, a member of resorcinols, a member of monochlorobenzenes, an olefinic compound, a monohydroxytetrahydrofuran, a meroterpenoid and a sesquiterpenoid. It is a conjugate acid of an ascofuranol(1-).
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1.7184597 4.0477867 -4.0882673 -5.202156 -5.0829344 -3.495447 -4.752726 2.8918166 0.19886251 4.0568 9.407652 -6.972535 2.2346275 12.13828 5.4171367 -3.8945 12.323893 -0.86136353 -16.590172 0.27579433 -1.7931144 -10.748254 -2.0925686 -6.060395 -4.594649 -0.8031709 2.8119996 16.869715 -3.5223415 -4.5846777 -1.0598944 -1.3122276 5.1166835 5.7301764 9.609655 6.9021134 0.9473816 3.6370118 -0.54190826 -1.9556015 0.6674172 -2.2996519 1.933751 -10.19244 -3.1530485 0.92143834 4.8669477 -3.6058607 2.0505812 6.968491 5.7095013 -3.7184536 9.539062 7.484991 3.7242596 4.9914384 -7.740049 -1.7412821 -3.6791933 -3.3573544 4.20179 -5.4022565 -0.7766412 10.393944 -4.8767843 0.14479154 4.048762 5.0890403 2.8387525 -0.8415706 3.337534 1.9598901 -8.673488 -0.68045145 -1.1495808 -2.838997 -6.2414308 8.73795 9.265572 4.591026 -3.9229882 -3.504839 -1.5192945 3.8764417 0.86477035 -2.729652 -0.008232057 -3.8334796 9.772434 -3.2603602 -0.7352392 -0.65058845 4.432912 0.54388165 -0.70328933 3.963607 3.2276325 3.081985 -2.9363608 -2.2692838 5.236113 -9.430931 -10.9169655 -4.54509 2.620167 4.6512046 -2.1810212 -2.3029337 2.9960604 -0.068947464 -5.539751 1.8920132 -4.4252157 -3.4264216 2.4979866 -6.6490836 -1.7154431 1.011852 4.81082 11.983109 7.3094378 0.40615585 0.61146057 -0.87060976 6.378742 -13.717832 10.169526 3.5394835 -5.562881 6.394414 4.052301 0.010442285 -11.697366 5.247193 12.953428 2.1496458 0.48221254 0.47773454 12.919951 10.924089 -5.7423744 -2.6779463 -3.6135604 6.2988734 6.5769014 -15.261621 -5.188782 4.4309626 -11.20504 -1.2286028 0.61132556 -1.7213362 -17.07072 4.0854993 2.1910946 -1.1105018 8.346586 6.8868933 7.522767 -7.572692 -10.649905 4.2527275 -2.5061958 -7.265037 2.562894 -1.9419681 10.153674 9.586269 -6.1578336 -3.039249 0.4605446 7.7177896 3.6528878 -0.2414569 -4.347068 -2.576642 6.159943 5.682408 -3.0198057 -0.51549816 1.11573 -0.61490554 -9.480237 -3.2236485 6.1661887 -1.3013164 -7.773561 2.0572088 2.2815795 2.3666592 5.4349174 7.679072 2.5247257 -1.7857171 0.19043016 1.0689406 5.2949114 -4.470889 1.4234483 2.3069246 1.9447689 -2.9931946 4.687385 6.3544183 -1.1254995 -0.20274961 2.6660492 -3.2806864 5.873982 1.8515813 -4.01862 6.191158 -0.17476884 -6.9883027 3.654807 -2.585524 3.0094578 0.019007046 3.0794928 -2.028402 1.376286 -1.2237569 -7.062564 3.8138962 -7.5425153 0.039028578 1.3956075 -3.0892248 2.085625 -0.68070847 3.9371593 4.182055 1.3272905 -2.6305478 1.0383377 0.36503494 2.4864538 -3.0820832 -3.6221454 -5.88102 -1.8942871 -2.0845847 -3.6650212 -1.1565825 -0.9530375 1.3666567 1.4570649 2.4680486 -3.9698186 1.9184494 1.3268999 2.4897456 0.84430283 0.8010893 -0.3593641 -1.959016 6.5712056 -6.5640397 0.41174492 -3.4221652 -2.6817298 -7.551543 -4.40882 2.0241425 -5.4170327 2.9945278 3.4757335 2.71706 3.740695 1.399856 0.8713614 -3.142599 3.4401379 8.225625 6.2249284 1.2246077 2.517317 6.0862145 1.3366956 -1.1344614 -13.892529 1.6757404 -6.545199 3.5036793 5.0230293 -5.0974803 -3.134976 -0.38294688 9.877547 4.136513 5.2725573 1.2696245 10.302086 0.40626812 -0.5779158 -7.9975863 3.5476377 2.024396 2.408883 1.9631597
|
6,436,907
|
Cholesteryl linolenate is a cholesterol ester obtained by the formal condensation of cholesterol with (9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid. It has a role as a mouse metabolite. It derives from an alpha-linolenic acid.
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9.292395 10.548759 -1.1666377 -9.578403 -5.7806 -10.4657 -11.299503 1.0714457 -6.7793336 14.815148 15.294758 -13.421615 2.4550583 11.121086 2.702865 -2.2447605 10.778076 1.8797679 -16.667192 7.569423 -10.801151 -8.988144 -8.820626 -10.73355 -14.20921 7.864844 2.4205577 26.902205 -6.326593 -11.030944 2.541274 -2.7843316 -6.6693277 10.044453 22.56037 5.8967247 -4.5474906 13.650252 -8.448914 6.5713563 -3.4845922 -6.837083 9.93363 -2.0984385 -10.303867 -3.6549208 3.165257 0.3926521 -3.435642 11.353179 13.367722 0.19177604 12.440648 3.1499355 5.8063674 -0.37451407 1.4700743 6.0453773 -1.5814314 -3.8700287 4.9094405 -18.052368 -3.2322838 23.080572 -0.116247 -0.484928 4.1439843 3.400642 7.258667 -10.889496 -3.0311718 1.9366691 -9.9999075 1.3346692 2.7449093 -3.4258785 -5.4106197 17.110619 7.286951 7.412898 -7.8289948 0.8130524 1.3492954 17.175255 5.6546636 -8.65182 5.0765414 -4.241263 24.971958 -13.646237 5.4922094 1.8360239 4.5118217 -0.29834077 -4.082626 5.41364 -2.611505 2.715998 -1.5118911 4.367938 4.158514 -7.286202 -13.070653 0.4496294 -3.7008817 9.941555 -8.65259 -7.8123636 -2.4645596 15.776073 -13.415984 3.6120765 -6.4777293 -3.3561888 4.3278055 -3.6370895 -5.933976 6.5703197 11.552428 16.493425 16.331606 5.118446 -1.8013399 -0.95060915 14.390305 -28.842733 18.848581 17.33325 -7.7664905 16.768663 17.21621 -7.0219817 -13.493961 4.76444 13.833359 -1.7915623 8.693265 6.0216265 19.392776 9.094518 -11.441025 1.6730043 2.272582 9.229109 8.745358 -21.248753 -9.001013 13.779661 -13.124005 0.19030975 -4.5012536 -5.7724957 -15.069927 5.674027 2.0812702 -1.42473 5.6108007 13.716195 19.806122 -5.2335143 -16.669403 6.591287 -9.34678 -11.133468 -3.4827437 -0.7292691 9.573372 11.554887 -8.174666 3.3216567 0.05531246 11.941223 -1.2646763 6.304598 -3.7208366 -3.1943636 10.61191 13.359223 -12.8531475 -7.517355 -0.5968831 10.504711 -9.680262 -0.2858774 13.124534 3.5308926 -4.933024 0.17586 7.8699293 12.9205675 8.232163 18.486198 4.6480217 -8.10517 4.6872125 4.447201 10.996881 6.39473 8.283319 7.1568904 2.1097565 0.8703715 10.112931 9.01844 7.8591228 0.40756267 4.497678 -3.6537437 3.82757 4.396712 -4.0094347 -2.5019085 -0.32590654 -15.424577 2.894712 0.9616898 0.54217446 -9.200017 4.9775715 -3.343201 1.4495586 2.0568442 -10.431967 3.8319774 -16.067284 -2.739588 -11.144463 0.6993862 -6.294409 13.559531 3.971402 0.6652308 2.5128305 -8.138233 6.7992663 4.0652847 14.701462 -1.1183269 -6.062049 -11.642219 -9.418853 -2.3079102 0.49969873 -0.46750805 -4.6082807 4.853798 -1.9541056 4.2809978 -6.9358935 4.440586 10.267738 2.2664967 -3.2587893 4.209152 3.104379 2.7763925 13.700686 -7.0585656 -6.7485614 -1.1328758 -2.230296 -1.5832198 -8.58457 -3.8568687 -1.4026845 -1.6048266 5.7048087 -7.36771 13.031788 -3.6481118 -6.9837065 -6.5595183 -5.035213 9.254012 7.040797 8.187906 -2.1692362 -1.4214076 6.848106 -12.4875965 -17.203962 1.2676883 -3.516181 3.265651 9.228929 -0.74524236 -10.280279 -5.9609947 15.792227 11.135234 8.492217 2.3695312 17.455742 -2.7763016 -0.8330804 -14.946793 3.919019 -2.4761443 1.8320413 7.186733
|
69,442
|
2,4,6-trinitroxylene is a C-nitro compound that is m-xylene bearing three nitro substituents at positions 2, 4 and 6. It has a role as an explosive. It derives from a 1,3,5-trinitrobenzene and a m-xylene.
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4.5771255 9.062138 -0.10746741 -3.677684 -0.43635184 -6.7784057 -5.31351 5.093102 1.7735707 2.2757406 9.828305 -6.8606253 1.2995276 5.930222 1.9464717 -1.9843379 -0.706429 -1.006566 -6.371507 3.7042809 -5.990657 -7.2882385 -0.6169777 -4.4850664 -5.4030724 -0.42783943 -0.55500245 4.644458 -3.0533345 -3.8437583 -3.5974102 -3.017437 2.8740907 3.3621607 0.95963883 7.7670264 -1.0817704 6.4034634 0.88592273 3.2015426 -2.5194466 -4.134113 -0.2875555 -2.6309273 0.5932813 3.6207116 7.7171183 -3.7044005 -3.0288258 -0.09727137 7.638055 -3.1866777 2.8891768 6.825728 2.6546237 -2.1818776 2.249814 -2.0833576 -5.850033 1.254037 3.3851185 -0.2826851 -0.18265828 -1.8091463 1.2046263 2.9531832 3.9781857 6.168613 -0.44716403 -0.3579147 2.3071413 -5.0484166 0.56072897 0.5049435 -2.5484061 -6.0662093 -0.46179646 3.703768 12.118144 0.0511508 -0.7008321 -8.253629 -2.37676 0.73449844 2.8424537 -5.0181217 -1.9522238 1.5568242 2.4959455 2.4277034 -2.0686746 0.24795304 0.1689288 0.81415 -3.1852124 3.4481595 5.958204 -3.058219 -2.415371 1.5900354 -1.3141809 -1.1284065 -2.7871027 -1.4025234 -4.802678 -1.1554103 1.3857954 -5.643847 6.708112 -1.9543461 -8.663818 0.39939412 -0.55016196 0.16824019 1.0387542 -2.2112112 -6.33107 -2.11676 1.3982961 4.8400435 6.346369 -0.42997086 -5.340926 -10.135393 6.642093 -3.4587991 5.7337217 2.766523 -2.2975132 1.7019378 -2.7006214 -6.4721885 -5.9508224 2.1567335 0.8683766 3.9041495 2.7164478 -8.086545 6.9733434 3.7516751 3.4463437 -2.028992 -4.1101475 4.6934843 7.938769 -2.2580948 -0.057503954 9.660385 -1.0235094 -0.8175293 3.0949473 -2.766088 -6.5751534 -3.9813833 1.8916136 0.8376352 4.1960554 1.5926582 -1.7014405 0.49383426 -4.4205403 1.3305697 -5.6728826 -0.032270305 2.6503625 -2.7910361 4.7791953 6.5751276 -7.039077 -6.219951 3.7442226 3.4236004 5.116725 -5.920275 5.2616334 -1.5533369 10.982324 5.2640553 -2.6405864 2.7457411 1.675441 0.032455266 -5.7332544 -2.9518785 -1.6974359 2.002512 -7.240647 5.243665 1.6726751 -0.041903958 5.400265 5.9159775 -2.38457 -2.9397435 -10.370445 -1.7500714 0.9905932 -3.378688 -2.012543 -1.6458594 -6.3412857 -5.163486 4.639247 3.8596709 -1.5929465 -0.8662478 2.1409028 -2.6812344 4.6971745 6.1270437 -4.3771477 6.3515472 -0.7577919 4.9548616 1.5677601 -4.694681 0.56763405 0.7343802 -1.3760543 -0.9352977 0.7340935 -3.3782098 -4.97462 -3.0228567 -1.5314621 -3.8481011 14.701668 -8.263863 3.5414636 -7.9869742 1.1993661 9.644334 2.8038933 -0.18612963 2.8525994 0.9166361 -5.02448 2.739135 4.2792783 2.179041 4.0945244 -5.399227 -4.5418158 1.4311112 1.7911148 -1.0974432 8.207784 2.1607854 -5.5297413 3.408715 -1.2978755 7.253102 8.284439 -4.506684 -7.8095837 -4.845742 6.0012646 -5.575321 2.0307918 -9.4003935 4.240421 -3.3286457 1.0117518 3.606764 -4.960311 -0.30147564 -0.044365764 2.6003718 3.2287035 4.549565 3.3956623 2.126049 8.013752 8.819441 9.679514 -5.1994257 8.039225 1.4684863 3.3440464 -1.7884736 -8.239117 -3.7509341 -5.766144 2.8520122 5.6011333 -2.8754735 1.1526581 0.2656935 1.6014411 -1.1241975 8.4631405 3.9240823 3.1045744 -6.18173 7.103744 -0.8946699 -0.4599681 0.11256939 2.0632048 1.2741158
|
52,921,672
|
6-(O-phosphocholine)oxyhexanoate is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.
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2.2878687 3.700129 0.88575166 -2.3965588 4.149832 -4.8961205 0.41289353 3.3961926 -0.8870317 2.659306 4.523923 -4.627862 0.40314367 3.9513252 0.06905642 -4.047841 -0.7480688 1.1640481 -9.554171 2.944074 -3.6970403 -6.3469777 -3.722697 -4.8092556 -5.122345 4.669472 -0.30336556 7.2706857 -2.8855684 -5.9189615 -1.8533036 -3.4628751 0.09777568 3.746838 5.833599 3.982626 -0.88393825 10.863249 -0.8149424 3.2532854 -3.2233803 -2.3066251 -2.1701908 -2.1332784 -8.224566 2.068469 2.862219 -1.3046638 0.22823916 0.42755648 6.45148 -1.7154391 5.172641 1.4396932 5.7614527 -4.1634264 0.67949206 -1.4785266 -2.39805 -4.259974 0.78539306 -5.319244 3.3991036 6.1010537 0.5306937 1.7145158 0.7736313 -2.1434517 3.569731 -2.454948 0.64645004 2.4636986 -5.149414 3.3709228 -0.256638 1.9940897 -5.7882276 2.7982247 0.32939163 3.162093 -2.6708171 -2.2874892 -1.0805107 1.538206 -0.572629 -0.6646587 3.5054398 3.425124 6.3136253 -1.1267529 -2.9377065 2.8715942 4.3987827 -0.9981794 -3.2029338 1.4001328 4.9292436 -1.1659595 3.341594 3.223103 4.380619 2.7922938 -1.9865166 -1.2894444 -7.241893 1.1955893 1.001947 -3.8897429 4.3632584 8.183562 -6.0991488 0.648488 -6.9281216 -0.18943556 5.275827 3.682814 0.29159117 0.86459696 2.20334 4.315536 7.938044 0.08615833 -7.3476453 0.6843382 1.2355195 -13.15844 8.794427 8.152994 -0.2067019 6.1296964 5.894891 -4.1915126 -4.5071087 3.145563 5.300947 1.940392 4.586153 0.68854564 10.928939 1.8812299 -3.314062 2.107581 0.21727787 3.8012123 9.455866 -8.193566 -0.43908423 9.081895 -5.933976 1.5805246 4.34875 0.35708252 -9.162326 0.27195835 -3.8255699 4.5986094 4.146738 7.376542 9.812038 -1.381488 -5.94098 4.0476604 -6.283627 -4.1342363 5.912644 -3.3670592 4.543493 6.4641013 -3.1986485 4.4112897 6.0575004 7.751956 2.405309 1.3323199 -0.4639607 -1.4073241 12.285538 3.216913 -3.292455 -6.2639995 1.5326082 1.132194 -3.9206986 -4.060931 5.169385 1.820696 -3.6353805 1.7264186 0.56982005 3.3126934 6.8330092 9.3229475 -0.29121077 -1.9299079 -1.5905253 1.2139118 0.5947946 3.4481416 0.36049366 0.0811099 -6.406345 -1.7189837 3.0304403 2.9054782 3.364483 -0.9515649 0.22731444 -0.20685828 2.3235493 3.4819455 -2.3313932 -1.1032573 -0.5668231 -3.5344381 -0.9388525 1.2684354 -3.4240804 2.7655616 6.62484 -0.5634966 -1.9174284 1.8949901 -3.4984128 1.5622646 -8.166815 -3.5478544 -3.1680515 0.19064075 -0.19824873 1.5622977 2.3532119 3.6555052 -3.6465108 -3.0432315 1.7638947 0.3296828 7.031617 -1.3185261 -3.9535742 -0.07802805 1.045732 0.4571309 1.4994881 -3.2200954 4.1011977 -0.60006404 -0.24426712 0.14211458 -0.4211164 1.8764344 2.086667 3.4397264 1.9259928 1.1064489 -0.15226845 0.55271465 2.36516 -5.0728955 -2.9382472 -3.8833869 2.5636532 -3.8844798 -0.62743306 -3.8770173 6.681927 0.38755935 1.5703259 -3.5131946 3.1699257 -2.4509332 -3.6113374 1.1875615 6.1227264 0.4640622 4.7107983 5.8020883 -0.8591369 -5.15449 0.63274777 -2.7272372 0.070447415 -2.7196634 -3.8567903 -1.6646967 4.029787 -1.129694 3.3382542 -1.1670725 2.6690156 -0.24156731 6.5225196 1.5182184 3.4004092 -2.776565 3.7546015 -5.2006693 -3.0930355 4.387906 4.646517 4.064821
|
102,544
|
Thyronine is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.
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-2.0502374 4.6413336 -1.5829879 -4.525382 2.3322504 -8.36246 -4.107912 3.8915555 -4.632469 0.72414804 5.419846 -7.589631 2.1357868 5.4968333 2.6092656 -1.5134413 -0.23128924 0.49902973 -9.542131 4.7523355 -5.9650927 -3.6084075 -0.7905507 -7.923778 0.77934885 0.054580078 -0.76852876 5.5609107 -3.7993648 -3.6875017 -0.25368726 -1.1811877 3.8943772 2.5290468 -1.0723046 3.9210165 1.1698034 2.5212631 0.48099682 2.1558096 -3.2198884 2.5428917 1.4573771 -4.3859067 -3.0177062 -3.3033106 5.5111103 -1.7833234 -1.650914 4.2145376 6.314159 2.3869288 1.3733779 2.8849783 -0.8014302 -0.5394436 -3.0915306 -4.0731096 -3.5078018 -0.630134 -3.2864313 -1.2596385 -0.03437359 2.2668135 -2.0212324 2.9562087 0.35387486 -0.88232994 -1.3661338 3.787852 1.3290095 2.9637253 -1.6724472 2.386597 -3.4419901 -1.7287767 -4.081794 5.1355715 3.9641633 6.109961 0.4789589 -3.8692276 0.824863 -0.65229905 0.017725494 -2.3752291 1.0025706 -0.18891671 6.7633634 -1.5475276 -1.2064925 -6.291503 -1.1455972 1.6721609 1.3883338 0.5006215 1.1750616 -0.81719613 -7.159836 0.53613967 -0.057904482 -1.7692682 -5.5666065 -3.1579697 3.2235782 0.86265296 0.2935376 -3.9500484 0.74058557 1.2787423 -2.42156 -5.048993 -4.6637545 -1.4829439 4.6041613 -3.3253028 5.199771 1.2939196 1.8907033 4.430733 0.35669905 -0.5742274 -6.111479 -1.4900196 6.956679 -5.5264144 4.3680115 7.5801206 -0.17198826 -0.91489196 5.8459115 1.8139827 -5.885634 1.173806 6.168268 3.3071637 -3.1616018 -3.5548637 3.814431 1.6522053 -1.4297909 0.55056715 0.67111194 4.2787523 11.332555 -7.7927327 -1.3113502 2.0273914 -5.4686923 2.678691 8.749064 -4.461299 -10.123708 1.5735571 -1.9245039 2.0736296 5.191416 1.6378666 1.335772 -5.6758857 -1.9306725 -0.83457106 -2.324223 -3.6021657 5.211566 -4.0583143 11.355972 3.839126 -2.5525327 -3.905057 -0.46481937 0.43606502 5.858392 -1.3665624 2.182182 -3.9283934 7.1742783 -0.6487666 -7.3893323 -2.1076336 6.967771 -1.3481568 -7.2667637 -1.4801033 5.2548947 1.8012366 -5.9176526 0.6548623 -0.59630024 1.0739514 7.904436 -0.94128937 0.949001 -3.507325 -5.4740086 -0.9537872 2.475333 0.8939687 -0.29595172 -2.3580415 -1.8730183 -8.650147 1.4834716 1.5419109 1.1702052 -0.10554826 0.21781352 -0.84758306 6.588611 3.038229 -1.3056977 5.4207993 1.3746686 1.8186119 4.4916306 2.552592 -4.6487865 2.9826066 1.8384804 -3.5153654 1.5553184 -7.1644416 -7.584492 -1.1228033 -8.453874 0.76682943 4.060374 -1.2612462 -1.5333371 -0.7666789 1.8354186 9.694049 -0.040008128 -3.7057357 -2.6918445 0.486798 -1.0072365 0.43191817 0.5743279 -0.7933138 0.5794901 -3.0518475 -1.0260937 0.27059656 -0.2117891 -3.9842672 1.6114428 -1.2347288 -4.564187 2.6989472 1.2503537 6.090488 1.9551942 0.569163 -5.47312 0.2466291 3.9171755 -5.5722127 0.81739885 -4.0087905 -1.7090861 -3.8936105 -3.9942775 2.2184901 -4.9372773 -1.1754802 0.18905322 1.7463553 1.6975821 2.6856585 1.0606742 -1.3631814 0.45168436 7.475897 10.528418 -3.734638 2.5498185 4.1919866 0.17653078 -0.51960707 -6.9476843 -8.499908 -4.721717 6.4160004 4.9035754 -3.2562635 4.6065764 -0.5631801 5.507768 -0.48521566 4.243737 0.4614479 6.8953114 -2.6503046 0.5327098 -4.673408 1.6819258 -0.16644615 1.7431849 4.225222
|
17,525
|
Hexyl butyrate is a fatty acid ester obtained by the formal condensation of hexanol with butyric acid. It has a role as an animal metabolite. It derives from a butyric acid and a hexan-1-ol.
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1.9389186 2.6704757 1.0239604 -2.7006183 0.6702137 -1.2399672 -2.3017578 2.1460729 -2.8714883 1.9768177 3.1802542 -3.5602825 1.0976158 -1.4056716 -1.1976026 -2.4429708 0.76634777 1.7549014 -4.312543 -0.40774876 -2.1818798 -1.6444192 1.0867419 -4.6890764 -1.0784945 1.3609437 -0.001240354 3.6183693 -3.0324626 -3.4840736 0.32493886 -2.677745 -1.1090848 2.9174228 2.9556155 1.995059 -1.466599 5.777469 -0.36989656 3.3112974 -1.3844746 -2.2873974 0.13064063 -2.1527288 -4.1950397 -0.22711454 -0.5989795 1.538895 0.38640776 3.1626291 3.3364918 1.1522976 2.11947 2.5981166 1.336362 -2.2596745 1.4405886 -1.7407526 -0.46811232 -1.1777978 -1.0619394 -4.664613 0.8977131 5.7381988 2.3169513 0.979902 0.12780698 -1.7042062 2.2667603 0.3846737 -0.18817513 -0.6957984 -3.2676558 1.9861821 -1.089268 0.15020508 -1.4347048 3.202098 0.38507217 0.45731756 -2.600068 -0.7369523 -0.19491996 3.1927643 0.9600541 -0.21039602 1.137618 1.6864605 5.940076 -2.8116312 1.2844098 2.9763606 1.6755404 0.226917 0.36097038 0.027385801 1.9043715 -0.5495004 3.469261 2.0649328 1.931121 1.2877998 -1.877672 -0.2665276 -4.491028 2.3861132 1.1337701 -0.8090161 0.10018107 4.7583046 -2.175609 1.260815 -4.0167527 -0.8566053 0.117855385 0.62765753 -0.2219875 2.2922301 2.4490733 3.178184 4.5557823 0.8606083 -2.1662352 -0.99462783 1.3794402 -6.39325 3.9695756 4.1117773 1.4502263 3.7661788 5.4177217 -2.5601203 -2.8309255 3.3740478 3.5611105 0.6385973 1.4391749 2.0553882 6.2857947 1.6435288 -2.9754562 0.70439625 -1.5407282 1.6986383 4.68246 -6.817698 -1.983982 4.264873 -3.2047408 1.7945601 0.79756325 0.755499 -3.4269278 1.1872112 -2.171525 1.2104844 3.252124 4.6736546 6.904846 -1.3147192 -5.962291 0.611363 -3.0869467 -3.3243995 3.4729738 -0.48538816 3.6333885 4.260937 -3.7034287 3.4093337 3.3121262 5.29654 -0.58651316 1.5012918 -1.3340001 -0.14707829 6.2658486 3.4997187 -4.871551 -5.6486692 0.76210624 0.6479497 -2.5657907 0.9864113 3.3596387 1.5855207 -1.2523694 1.1023209 1.3051801 3.257554 0.6426017 5.9623427 -0.37483668 0.3912648 0.2161679 -0.6362679 1.5214854 3.2277994 1.7129924 1.2342589 -2.9984398 -0.8289141 1.1130396 2.7784266 -0.10918714 -1.9292653 0.23529908 0.7702604 -0.29747158 2.0882792 -2.7843711 -0.98552454 2.6042829 -4.1501756 0.7766064 0.63580906 -2.8609552 -1.7861362 3.3954449 -0.47094887 -1.5173024 3.0436814 -3.3419356 2.7816503 -7.844383 1.2311281 -1.9811555 0.5125958 -2.668647 1.3514612 1.0726715 0.9457009 -2.032025 -3.430153 0.7207943 1.6557919 5.488869 -0.2756775 -2.4322007 -0.12084128 0.2184563 0.017533205 2.178411 -0.6224643 1.2793556 0.1787099 2.0006468 -0.32754293 -1.8356034 2.3835783 2.6556337 -0.22115408 -0.6050073 -0.28754008 1.0226876 -1.4372984 2.7861369 -2.3846474 -2.3654823 -2.378578 1.7266066 -2.4319918 -1.3549964 -2.948707 3.5302413 0.5277114 -0.4830733 -2.4579334 2.9192286 -1.1502324 -1.4389373 -2.3495574 2.1654823 1.3878063 1.0195231 3.8121974 -1.871173 -1.9187398 3.1673317 -0.90956247 -2.4803493 -0.20892516 -1.3355199 -0.4803225 3.9792054 1.9913977 1.76699 -2.3056483 2.8018 2.17264 4.397312 1.8065588 3.9377654 -0.8413686 2.372383 -4.1413007 1.4443951 -0.08262099 1.3222079 2.7702644
|
11,332,763
|
(5-pyridin-3-ylfuran-2-yl)methanamine is a member of the class of furans that is furan which is substituted by aminomethyl and pyridy-3-yl groups at positions 2 and 5 respectively. It is a member of furans and a member of pyridines.
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-1.9450501 3.2038178 -1.3722444 -1.8429563 3.027375 -3.5320222 -6.355929 3.6663575 -2.612868 1.8010428 2.9374115 -4.0946417 0.47931498 4.833665 2.3588116 -1.8591112 0.16844597 0.8905644 -6.37702 2.3001018 -3.4511724 -1.0595287 -1.0659677 -3.2789452 0.35246065 0.33881167 -2.3705816 3.6545725 -2.4279048 -2.9743776 -0.20533347 -0.14107397 2.887118 1.495906 -0.3713637 2.4322436 1.7036271 1.7210456 0.76273745 -0.45589197 -1.7992748 0.8516718 1.0327852 -1.7875882 -2.25853 -1.5478666 5.138689 -2.1905801 -0.32827997 2.563949 3.099943 0.23942861 2.5405717 1.5597774 -1.8962021 -0.49740124 -1.4655354 -3.6374047 -3.324775 -0.85969293 -1.6421794 -1.851408 0.96265286 1.2460486 -0.24723016 1.6454268 -0.8761227 0.24164012 -0.7472097 2.0163891 0.22940186 1.235608 -1.4552509 0.47314328 -2.0450234 0.66525877 -3.609916 5.060238 3.345793 4.440898 0.78455263 -1.2698915 2.3050869 0.11751896 -0.8687261 -0.11803814 2.4914052 -1.1091893 5.6300454 -1.617766 -2.660543 -4.470352 -0.684241 -0.6603292 0.21704902 -0.6607026 -1.0814844 0.58101326 -2.6764352 0.27443653 -1.9502844 -1.6153427 -2.4206882 -2.4961317 2.4585285 1.058201 1.3297933 -2.4222362 1.4755559 0.6185631 -2.3832726 -2.3851447 -2.6234872 -1.6844833 4.670309 -2.7930305 2.4105127 0.65768033 1.9138186 4.223664 1.8523159 -0.29892284 -4.2314897 -0.91654056 4.537864 -4.127573 3.2255185 3.6147854 0.39540324 0.472344 3.5158267 0.88255125 -3.3933702 1.8551259 5.2332993 2.652201 -2.188704 -3.838633 1.7349178 3.9586494 -0.09905718 0.09395288 0.57924545 3.2891352 6.328983 -5.2196183 -0.61529005 1.9495349 -6.501008 0.6694747 7.1558895 -2.2561269 -6.5527687 0.85030794 -2.8670404 0.2635742 2.9140484 0.58834875 1.1797653 -5.3098764 -0.11958291 -0.0007808879 -2.713411 -2.6391447 4.99273 -2.6674054 7.0859284 2.4267793 -0.63482326 -1.7297055 -0.28811884 -0.79055786 4.6334715 -1.4423558 1.9566795 -2.6721704 3.3562803 -1.199773 -3.6397784 -0.85903376 3.9378247 -1.4950651 -3.6710525 -2.3156433 4.0970244 0.979759 -3.762428 1.7428254 -0.91211313 -0.16402659 6.8008447 -0.6486175 -1.1632993 -1.0535507 -4.0144033 -1.7195742 0.537365 0.15512364 -0.6505982 -1.6683686 0.5308692 -6.8680506 0.92851496 2.0022974 -0.18893045 1.6267858 -0.20717168 -0.093917996 4.6042233 2.4024146 -1.0076101 4.7737107 2.17644 1.7130697 2.1377048 2.007231 -1.4226711 3.2163646 -1.4440289 -2.2588086 1.3190647 -6.9382715 -4.673398 -2.657712 -4.7958813 0.7191653 4.4534073 -3.322579 1.6944406 -3.0391731 -0.29466966 5.897864 1.8297199 -1.6692421 -1.7959983 1.4353695 -0.38470346 1.1286023 0.83966976 0.06996119 0.53371894 -4.045028 -4.1322727 0.37663084 1.3494104 -1.9688716 4.2560453 -0.0016407222 -3.020919 1.1605296 1.1668667 3.1035168 3.4262524 -0.7838664 -2.6442642 0.69895566 3.0450857 -4.4434457 -0.7385987 -4.899577 -0.23775946 -1.4489807 -3.0639138 3.2842247 -3.1669126 -1.3307754 -1.8084223 0.3577725 1.0160636 4.1805706 0.9548519 -0.34362754 1.5584184 5.13331 7.6089206 -2.573387 2.703045 2.2977455 -0.1536084 0.5298969 -3.3968606 -5.7071815 -2.3166547 4.5900283 3.2717159 -2.4551237 2.856376 -1.0092297 2.7837565 -0.41141468 2.2131867 1.6134375 3.107358 -1.5446527 2.274874 -2.178154 0.97236437 0.46834373 -0.107778504 2.5524886
|
2,739,012
|
N-{[2-(3-chloro-4-fluorophenyl)hydrazino]carbonyl}-3,5-bis(methylthio)isothiazole-4-carboxamide is a dicarboximide that consists of semicarbazide in which the formyl hydrogen is substituted by a 3,5-bis(methylthio)1,2-thiazol-4-yl group and one of the hydrogens from the NH2 function is substituted by a 3-chloro-4-fluorophenyl group. It is an organochlorine compound, an organofluorine compound, a member of 1,2-thiazoles, a dicarboximide and a methyl sulfide. It derives from a semicarbazide.
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-0.30895495 5.4565206 -4.6047 -4.7486525 3.239758 -3.9410398 -6.4328866 1.4348204 -4.783061 0.93090284 6.4260163 -5.451517 1.7922069 4.8415556 2.6955018 -2.0309613 3.553627 -2.0314355 -10.509068 7.7840414 -6.6881576 -4.6677833 -1.577243 -7.7868257 -2.0101314 1.7851179 2.0711966 5.6175995 -1.3522108 -6.4125724 -1.017401 -1.0067372 4.235294 11.156054 2.1046593 6.37276 1.1498721 3.0570755 3.1283417 0.5758516 -2.4808748 0.6253823 0.83370423 -0.98276496 -3.0895805 -2.953676 8.28267 -6.9766665 -1.1948013 3.1621165 6.0298195 0.78603405 5.636374 4.9777913 2.3161004 1.9361964 0.18835348 -2.2272713 -4.674939 -2.5659044 0.45376295 -1.477256 2.5107756 5.9533424 -5.100024 3.0506701 0.9375127 2.9712188 -4.089515 3.7290702 1.0150337 4.187699 -5.8211136 -1.7625126 -5.1575813 0.0002590404 -5.3316183 1.6106551 8.213449 6.890253 -1.0823534 -2.9129462 -0.82980794 4.126041 1.5576539 -2.321152 -2.2742844 0.23338734 7.840582 -0.8926818 -6.5094295 -3.7526484 -0.88188356 5.0424185 0.009827334 1.9581348 2.3138337 -2.2225099 -4.391564 2.7659545 3.2807984 -3.761799 -4.1067357 -1.7745619 1.4398407 0.11695624 -0.21747886 -1.4342728 -1.5760839 6.0263815 -4.3692102 -3.4593492 -5.94978 -2.786031 0.51045156 -5.094313 2.7353742 4.4643955 0.16729817 6.6376896 2.6469479 -5.058686 -3.054279 -1.3465304 6.4114666 -4.502008 11.565106 3.889402 -1.7244129 3.741014 6.7073984 -0.82298696 -11.229597 9.143862 7.145934 1.4818269 -2.444668 -4.429421 5.2316113 5.694748 -0.9787701 -1.21114 -0.3299264 4.2543354 7.6454916 -8.489584 -4.2991123 5.839906 -8.86024 1.6005366 4.4461517 -2.786937 -6.893084 3.527023 -1.7224913 -4.8758 3.7345777 1.1760422 0.07449989 -9.185437 -3.902481 -1.7277339 -6.9525313 -1.8867595 3.540383 -6.82693 11.098118 6.5990987 -3.8653924 -2.8347702 -3.4393163 -1.7468611 7.9519677 -0.43412772 4.280182 -4.497075 6.5307074 1.3621187 -4.6031823 -0.87639797 7.6014566 -0.58523446 -1.5268285 -0.45903406 5.661623 1.4555588 -8.039803 2.4523532 -0.39074257 1.3148673 11.592823 -0.6935283 0.15193602 -5.1118407 -3.3847492 -3.822667 0.7644968 -2.8827953 1.9339284 -2.4333458 2.089136 -8.09401 2.3032107 3.0612328 -4.1529903 1.5208855 -0.73410356 -0.7183527 6.0987034 2.0289369 -3.3582537 7.771801 5.028204 4.3354583 8.948212 6.0560117 -5.496222 3.6381967 -3.807453 1.7557572 4.266071 -6.1871524 -7.3198333 -2.2724416 -7.831463 1.4472628 7.276558 -6.0183935 1.5060856 -1.3617208 2.627764 9.279647 -0.6882181 -4.8101664 -0.058495212 4.9395285 -1.8051075 1.6086885 2.5414124 2.257636 3.9014366 -4.1272917 -0.6354742 0.63557744 -2.616243 -2.1804852 8.399372 0.31353945 -4.996057 1.6655972 2.8762777 5.4300637 7.200119 -0.4419582 -7.479772 -0.5839926 7.035553 -3.6512287 3.217896 -7.1470923 0.03189653 -2.5764666 -6.8633804 2.3041744 -4.5848427 0.116758406 1.6096672 3.5588346 5.2504544 3.6964695 2.1037762 -1.652133 6.403169 9.252626 10.000021 -10.228369 2.3500898 5.231926 -0.49547458 -2.1412864 -8.55141 -4.7871466 -4.1154504 8.021104 3.865992 -0.010626204 4.046089 -0.49924862 2.039815 -3.4412158 7.517914 0.21547273 4.3413315 -4.723874 2.4803934 -6.6565204 1.7354286 6.5226517 1.1846169 0.8987687
|
8,400
|
Benzoin is a ketone that consists of acetophenone bearing hydroxy and phenyl substituents at the alpha-position. The parent of the class of benzoins. It has a role as an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a member of benzoins and a secondary alpha-hydroxy ketone.
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-1.9151661 5.665852 -0.8424654 -2.8813186 -0.13962804 -6.8975534 -6.2926764 2.4607868 -5.840471 2.4766512 4.115322 -3.1029375 0.44103634 2.3961437 2.6692088 -1.8230693 0.697497 0.54133964 -5.955864 3.2170796 -4.109543 -0.35926032 0.52274173 -4.7011337 0.46222886 -1.3537109 -0.9440768 4.551713 -1.0313991 -4.6561046 -2.0718687 -2.6858497 1.1599187 0.9915405 -1.1944053 3.8822842 3.4421754 1.4038969 -1.1224597 1.7361579 -3.6808975 2.883967 2.3155415 -2.4853067 -3.2398808 -2.3550472 5.57458 -2.1985433 -2.2603757 1.8538446 6.4857984 1.1766298 1.6036371 0.78213996 -2.519144 -1.5009998 -1.6366915 -4.1418386 -4.0006433 0.6599755 -0.33894446 -0.3879187 0.83550125 1.8151362 -0.89601797 3.2266486 -1.1848565 -1.1492585 -1.4136298 2.6901743 -0.9334707 4.797793 -2.3717787 1.3735082 -1.9667565 -0.7343427 -2.7205305 3.5093427 2.4324584 5.9135814 1.9870782 -2.3050842 1.7026922 -0.016393922 -2.6508198 -3.063975 2.9577775 -2.7205062 5.4526644 0.9733303 -0.6857091 -6.6793656 -0.66726524 2.4237843 0.7466815 1.5720134 -1.3073651 -0.21441379 -7.152988 -1.1740879 -2.3408122 -1.5637677 -3.1729717 -3.440699 2.7043028 0.4208749 -0.6575343 -2.9518845 0.92529154 -0.089107364 -0.16690089 -6.0252895 -4.644303 -1.5592816 4.506293 -3.0145588 3.6155357 2.3130136 -0.3636183 3.23698 -0.6080253 -0.80877835 -3.9073503 -0.83292127 6.3223176 -4.389095 2.19416 5.0343575 1.2106724 -0.77145636 5.1576724 1.1328712 -6.180858 1.6897069 3.257487 1.8660852 -4.266853 -5.659882 -0.7243861 1.8364995 -2.192151 0.31923777 0.10413146 3.330306 9.177087 -5.457791 0.31333476 -0.014083955 -4.070505 2.0707483 7.904064 -5.8940625 -9.773796 2.2599158 -0.09766701 -0.11424577 2.0449624 -1.1592879 0.7068782 -6.884712 -0.64996874 -0.9879501 -1.7731829 -2.682125 2.9765482 -1.4285848 9.012348 2.4065514 -2.5618572 -3.3418682 -1.6775484 -1.5916004 4.9284096 0.2663429 2.9177427 -3.8184924 4.3925557 0.110751204 -6.474017 -2.7660272 7.1301937 -0.22607593 -5.067896 -0.18724762 3.0553257 1.7959373 -6.7527905 2.8204467 -1.7419405 0.39755672 5.6525197 -1.9018809 -0.7483402 -3.3702438 -4.812867 -2.1026719 4.8037705 1.2904418 -1.2014228 -0.31614965 -0.08832749 -7.687482 1.6071863 2.95084 1.6371856 0.106717065 1.8236399 -1.4979314 5.6492434 2.772201 0.7898436 5.3564677 0.94637084 1.4543667 3.6425905 1.1642858 -3.7829149 2.6306 0.38050282 -3.125966 2.568413 -5.375222 -4.316331 -3.0716183 -7.187618 1.4780365 4.691065 -0.30133638 -0.4162274 -0.66239375 2.4398754 7.711693 1.447503 -0.9228383 -1.1974863 -0.6206902 -3.3796709 -0.089722514 0.26000357 -1.5398083 -0.40670252 -2.9687874 -2.3526049 0.16996785 -0.7425973 -2.7732692 1.3247284 -0.04064096 -5.230475 2.7124815 1.9708414 6.263456 3.0605054 -1.1137676 -3.8568919 0.39764857 3.2277277 -2.263061 0.81692266 -3.863767 -1.5982463 -1.7307485 -4.3592386 1.5587989 -4.5201793 -1.5101819 -2.207163 1.181509 1.3489151 2.80625 2.1901245 -2.3743813 0.57196224 6.173025 8.50649 -3.372021 1.840776 4.175905 -0.91602445 -0.3619781 -5.954534 -5.648987 -4.047914 5.924269 2.8976004 -1.4347479 4.1523805 -0.15543151 3.50405 -0.8070681 2.373864 1.8700969 4.5438457 -3.3093698 1.0785185 -3.7654073 0.6817726 0.44151384 1.0723389 3.9940867
|
21,125,049
|
D-fructofuranose 1,6-bisphosphate(4-) is an organophosphate oxoanion obtained by removal of all four protons from the phosphate OH groups of D-fructofuranose 1,6-bisphosphate. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 1,6-bisphosphate.
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4.991775 8.930058 4.279255 -1.6471906 -0.43847054 -11.222855 -0.20900309 4.405024 5.6551313 4.5203123 6.4002585 -3.365579 -3.6222985 3.6963036 1.2166522 -4.2761045 2.5568807 -1.0676955 -12.128413 5.0403867 -6.144097 -10.015963 -8.8609085 -1.3801169 -8.513266 2.4353745 0.112490475 4.518502 -2.4727807 -4.9400864 -1.9142627 -2.0712214 1.0300488 4.0767984 9.239252 1.3336978 0.03277441 7.0762215 -1.7825555 -0.63507134 -7.582754 2.586346 -0.0021313876 -3.8801994 -3.7203498 2.7618082 2.8462093 0.16242696 -2.969746 1.7519605 8.480855 -3.5041006 5.6910634 1.9820669 7.8158064 -0.16826025 -3.0350025 1.2194959 -6.100635 -2.5804248 5.1283517 -4.4298005 0.9046361 6.5480676 0.5333816 0.43142158 2.6494465 0.8798192 3.1498764 -3.8253682 -0.7824677 3.3074174 -6.973759 2.279966 1.4609523 -0.08606166 -7.7960553 5.1089125 0.1463281 1.6118072 -1.5690873 -5.2956195 -2.752547 -1.4776947 -1.5990603 -1.5388632 8.533885 3.7423472 6.1983447 -0.7616619 -0.24628541 0.38992316 0.84580684 -1.4532852 -4.400784 2.551419 9.289909 0.41565245 2.4899468 -0.3091907 6.531778 1.918285 -7.29714 -1.1853676 -0.7592599 -0.68166256 1.5589812 -2.8738508 3.7536352 5.519992 -5.909975 -0.060167268 1.7978814 -0.044056535 11.526158 -0.21766582 -2.2107713 -3.759449 5.456043 3.0954285 7.6151924 -0.13789567 -13.113975 0.28347114 3.443208 -10.28774 8.188297 7.108727 -1.2372478 6.936663 1.5522505 2.2562718 -6.9998517 6.7131476 11.957106 2.3196657 8.559573 -0.88161826 9.277325 5.214391 -0.022776213 0.01971224 -1.0542464 2.8189356 9.687652 -6.8076973 -1.7491796 10.61826 -5.0522575 1.4011248 5.2735705 3.6712267 -9.102583 -2.2307994 0.8312441 5.099136 8.427517 7.9803424 8.032425 -1.9221553 -6.0688195 2.4170625 -6.6579895 -2.8874063 1.9758182 -4.369331 12.793684 2.3852162 -9.725177 0.23698205 5.9240346 7.6191483 4.5223436 -3.3911061 -3.2139647 -1.4451108 8.600372 4.8161945 5.2693877 -1.0144427 -5.394866 1.5978508 -6.247864 -1.6874286 0.3696592 -1.1528995 2.4977953 -1.8477857 2.2879713 -0.4607343 2.9454567 7.474808 1.2189181 1.6258645 -2.0436614 1.954754 4.671954 -1.0159869 -3.9212215 0.36378628 -5.4891753 -2.2742097 5.126912 8.453387 4.7370353 2.071664 0.89078635 2.1107304 5.0471725 7.73728 0.16468516 -2.3892703 -4.2551 -2.9793694 -3.426166 0.61076224 0.14554647 3.2892165 8.126746 0.9018248 -2.9770212 -4.0827117 -1.7037722 4.9911113 -2.8275928 -7.3720803 -2.7249188 -0.12760466 0.8602083 0.21625793 -0.2458402 3.5703733 0.9247894 2.1451285 -1.0463121 -2.107099 7.0429897 -2.7704477 -3.8595483 -3.2609375 1.3302367 -0.12931421 -2.0934238 -2.7280402 7.1213865 -0.27943137 -1.5852898 -0.09060763 1.6122341 -1.5813267 2.023803 0.053522363 -0.99605834 1.3459733 1.8865855 4.1228166 -1.5454718 -6.8332963 -1.9854693 1.2801183 -1.6896329 -0.78380376 2.9449737 -0.87270397 4.0367928 -3.2574706 0.7898612 -0.7478578 2.440989 -2.8869007 1.6639649 2.8212466 3.8024805 -3.0002728 9.363531 7.634534 1.4742357 -7.3805437 1.013158 3.9443073 3.6588328 -5.8785286 -5.5891843 -0.20296237 3.9396448 -6.352481 -1.3269464 -3.688487 3.8179185 1.5407795 5.479648 -1.6737351 8.03387 -2.150274 1.7935834 -5.3316646 -3.7673993 2.0824661 5.8724685 5.189976
|
25,200,369
|
(+)-epitaxifolin(1-) is the conjugate base of (+)-epitaxifolin arising from selective deprotonation of the 7-OH group; major species at pH 7.3. It is a conjugate base of a (+)-epitaxifolin.
|
-2.5823798 4.4431176 -2.5255003 -2.4994485 0.16491988 -9.128071 -3.7695844 2.1673265 0.31812787 1.8413798 6.017171 -7.9259257 0.40545648 10.101787 6.144748 0.651373 4.760101 -0.45690972 -11.950484 4.248146 -3.2783794 -7.9403124 0.129399 -5.1812468 0.60140944 1.0817423 0.80107594 7.771331 -1.4076827 -2.3733377 -0.015447516 -2.4139972 4.8980703 4.85951 1.2022239 3.0732508 0.44410843 2.3492777 -0.473335 -2.1548827 -3.2357373 1.5944533 0.031027347 -6.3263006 2.137206 -2.8152196 7.164531 -3.4526026 0.94425595 7.8206215 5.7008867 -0.6999352 4.0563784 3.1896694 0.46937346 2.6252844 -8.576041 -3.0817754 -2.7326696 -0.7430932 -2.3998873 -2.2318778 -3.0086617 0.67795944 -0.6978202 -1.9400618 3.3161013 4.348011 -2.3145154 2.8101842 3.774909 -0.34145498 -0.37018213 0.7640638 -1.5932446 -5.6030025 -7.5794845 9.697256 8.780083 5.9824567 1.9264811 -5.0502386 -0.119999275 -1.386787 0.9823842 -1.8953613 0.13010219 -2.488242 9.34766 -4.170268 -0.6067403 -5.0408244 -1.3468448 -0.43762928 0.2826322 1.8291366 2.7550707 1.4391187 -5.597548 -0.3167678 1.6253978 -8.195042 -9.336755 -1.5904723 7.2553525 0.85648435 -1.1184696 -2.791958 2.3748736 -1.5519669 -4.76681 -1.5114082 -0.98819035 -1.3411195 9.089376 -4.611642 1.4035653 -2.8825033 3.094726 7.277125 5.0696125 -0.29876956 -6.41742 -3.452998 7.8743773 -7.4492145 5.210704 6.216677 -4.5123196 2.661233 2.2268755 1.4744158 -8.390299 -0.47913724 11.773745 7.4626846 0.1933849 -4.176111 5.095382 8.184183 -2.9642324 -1.7628071 -1.8772833 4.5779977 10.417469 -6.793978 -2.3561854 1.3761455 -7.402267 0.8550564 8.949365 -2.6189966 -15.256896 2.5726264 -3.2864165 2.049772 8.739615 0.29326326 -1.378967 -7.3777714 -3.6060562 0.9159834 -1.2688938 -2.7905786 7.9468327 -3.4623127 12.376553 3.9655254 -4.362524 -6.535327 -1.3453168 2.2721872 7.6100593 -3.2814252 1.1769242 -2.0541317 3.840535 1.9748917 -2.1955752 5.242316 2.2568712 -2.0804372 -10.757903 -4.3600926 2.097131 -3.1487663 -4.2737813 1.821116 0.23473087 1.2143478 3.2116745 -0.30645934 1.2285956 2.531433 -7.152537 0.018849358 5.3103905 -3.44207 -1.8684282 -1.0657321 2.0292976 -9.393587 2.2496579 4.650889 0.16911079 -0.76618177 -1.1063232 -2.7190204 5.2789125 2.848097 -0.38546312 5.803171 -0.027645977 -3.1935592 2.9322796 1.0363947 -0.5377444 4.0023394 -0.10253075 -3.754411 2.7564454 -9.265294 -5.2859683 0.15154533 -5.596178 -3.5423343 4.7721252 -3.2991452 1.3302159 -5.156511 5.3012123 8.08137 4.50186 -0.76543987 -4.630931 -1.1176912 -2.675629 0.84950894 0.48932213 -4.250108 -0.30782604 -6.5391006 -6.3952727 0.51648843 2.9548979 -2.467605 1.8613471 0.036975242 -1.5431352 -0.2609565 2.8714788 7.707657 0.92149377 3.6263928 -3.4991713 -0.18149218 3.0187418 -6.4420447 -0.13665086 -3.8411124 -0.4474269 -6.0820017 -4.269152 2.95581 -8.108086 0.31668326 0.37548357 1.1826229 0.5989779 4.29636 3.7721698 -2.8979294 0.074983895 10.349959 9.315629 -0.84467506 5.000214 5.0800705 2.9345138 0.3413962 -9.85708 -6.7980204 -4.2395396 6.8125796 7.4028473 -7.219037 1.2172453 -1.0697914 8.488141 2.8853772 -0.63193786 -0.14108711 8.012808 -1.3826973 2.686452 -6.425634 4.613495 -3.708263 3.1196125 4.627343
|
42,626,467
|
Copper-63 is the stable isotope of copper with relative atomic mass 62.929601, 69.2 atom percent natural abundance and nuclear spin 3/2.
|
0.0010226461 0.06717984 -0.043098755 -0.024398204 0.06772841 -0.10795188 -0.16437744 -0.013704741 -0.044220023 0.08949498 0.15810196 -0.09263139 -0.048949786 0.14418498 0.15748604 -0.0642872 0.111124486 -0.01960084 -0.22785664 0.084295556 -0.072284065 -0.027439635 0.04564515 -0.010832312 0.013660373 -0.06915241 -0.037699237 0.029060306 -0.047427 -0.088998884 -0.0330522 0.023194833 0.034508005 0.043098677 -0.01986257 0.024875684 -0.0044278405 0.063329 -0.066054344 -0.010318044 -0.084166 -0.05447025 -0.005294613 -0.00507967 0.048611443 0.020420741 0.18511552 -0.14777702 -0.0636754 0.07254625 0.10794095 0.036110397 0.1559552 0.04766434 -0.015539664 0.14858973 -0.10749651 0.020595832 -0.122232676 -0.0025965276 0.14771202 -0.067748696 -0.07008937 0.0074773543 -0.08707325 -0.04068211 0.03656651 0.11832492 -0.048969485 0.08259442 0.036392894 -0.03798128 -0.09696265 -0.02882559 -0.08710815 -0.02942962 -0.103435434 0.103154145 0.2234256 0.18546599 0.08866084 0.01197796 -0.086894855 0.08058579 -0.05362686 -0.06482948 -0.07546518 0.0033982673 0.14641553 0.04023374 -0.055117313 -0.113837816 -0.105778396 0.009442326 -0.03501201 0.11202974 0.013355196 0.010386448 -0.07221972 0.08453355 -0.018534174 -0.1649233 -0.16496564 -0.05579164 0.12710242 0.022138545 0.012103017 0.017772302 0.018332675 -0.04566662 -0.17245094 0.009688912 -0.0062814415 -0.07570886 0.18841372 -0.08834718 -0.0034784896 0.011701394 -0.04546464 0.17616881 0.15174173 -0.10732384 -0.11514748 -0.04157167 0.1449665 -0.09639496 0.18989982 -0.008382762 -0.021471592 0.089144304 0.037076302 -0.04238096 -0.11836125 0.13246842 0.21485835 0.04973294 0.02464356 -0.21337384 0.013465303 0.16354536 -0.14251727 -0.03140371 0.017538926 0.019996952 0.19787785 0.025634544 -0.08986896 0.039618246 -0.09571108 0.009907723 0.15771645 -0.0987414 -0.11390693 0.03449035 -0.061948955 -0.039537586 0.117153294 -0.06731767 -0.043584585 -0.0870093 0.062884524 0.00036708516 -0.09964609 0.03976461 0.10692154 -0.093780614 0.2025306 0.08410518 0.013930613 -0.11622284 0.0076010036 0.02444858 0.12648311 -0.01361431 0.05839857 0.014830231 0.11531384 0.07266343 -0.10212986 0.0026754804 0.05794869 -0.020783912 -0.11658847 -0.129406 0.06688122 0.0033569394 -0.1440698 0.14963514 0.042383447 -0.049047116 0.20069794 0.04187431 0.010690876 0.10143734 -0.099226795 -0.06391581 0.10756758 -0.09247754 -0.029918313 -0.0059024873 0.075295754 -0.27374923 0.096000545 0.09560229 -0.014455161 0.036684748 -0.02705652 0.010378233 0.09841742 0.08786687 -0.12403127 0.17738742 0.06713881 0.07471845 0.13544613 0.018511286 0.034821514 0.09785642 -0.1603188 -0.036232416 0.08265036 -0.23245448 -0.060687676 -0.070009634 -0.04552997 -0.09791806 0.114197165 -0.09763305 0.25709748 -0.065417945 0.082538 0.13705325 0.06519175 0.1142156 -0.06545609 0.00075981265 -0.0970894 0.08468508 -0.009350663 0.010289527 0.09565518 -0.22325182 -0.16302863 0.03425054 -0.0031388365 0.0121548595 0.17915428 0.020130571 -0.0804461 0.024056949 -0.021928083 0.1316003 0.1658942 -0.005392024 -0.17802343 -0.014809925 0.05219974 -0.114319816 0.09758436 -0.07063299 0.032620866 -0.037750404 0.0021219312 0.04740663 -0.111702584 -0.059569605 -0.011507937 0.082497165 0.057399802 0.15916081 0.14822447 -0.11546986 0.056328822 0.33140606 0.24876708 -0.096717924 0.10510959 0.09804953 -0.041958645 -0.037998084 -0.15589371 -0.14374164 -0.15218425 0.16383368 0.1665107 -0.15079175 0.08247793 -0.021881059 0.122500055 0.018520525 0.1322629 -0.026359344 0.13409173 -0.060812417 0.044493575 -0.046939243 -0.012176156 0.093135476 0.1888142 -0.012854236
|
16,723,679
|
Michaolide K is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a secondary alcohol, a cembrane diterpenoid, a macrocycle and a tertiary alcohol.
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5.1789722 8.228143 -5.139403 -2.2730553 -6.8846025 -6.855335 -8.736868 1.0124867 5.3387713 9.282923 4.7102704 -3.2323318 0.7649222 16.00705 3.168243 -1.5704896 11.857768 -4.494643 -13.765751 7.1723533 -3.1889215 -12.925963 -10.994366 -1.2793404 -8.363546 -0.8252367 2.1094694 14.983434 0.8459184 -6.5160484 2.513285 -3.167743 -1.0203093 7.4582763 11.938399 -1.1658511 0.7607966 6.7468534 -2.831235 -1.7204534 -4.500652 8.279373 11.38831 -3.7781663 -1.5251837 -8.7514305 2.5809371 -2.6763961 0.6455284 7.717467 9.985864 -7.0226717 5.992359 1.6710094 5.929445 5.359129 -2.9488704 3.205909 -2.2240117 0.9387929 5.9735713 -4.712992 -4.5880423 12.316778 -5.517463 0.41052476 4.0247917 4.87932 2.180458 -1.6625915 -0.37697947 4.2019305 -7.0005746 -1.8433571 4.0929575 -2.8872335 -9.4876375 10.995519 7.0083194 7.8446403 -6.526708 -2.652365 2.830024 8.070277 1.9157009 -7.000703 3.8053539 -5.717849 14.395488 -7.0100904 -1.4165256 0.8351529 -2.228182 4.09571 -5.0631495 1.8189489 4.6085224 1.9718515 -3.2889063 -4.476099 3.339159 -11.365146 -10.621302 -0.10663922 5.906337 3.8244326 -3.5411777 -9.095186 -1.3014275 3.9672763 -5.0245447 1.8755727 0.7856403 -1.8196111 9.268304 -5.8545656 0.1453768 0.39231336 8.431888 6.9474826 2.1275 1.8750446 -2.2149522 -4.6013 7.0278053 -14.6824045 11.763323 2.992486 -4.245796 10.837924 4.857743 3.9424539 -13.775372 5.2667603 16.01603 4.4738913 3.4967895 3.7336435 10.30443 13.355348 -3.0159032 -2.6487458 -4.056973 4.5926228 7.375789 -9.686555 -4.396868 6.125964 -9.575893 -0.38495892 -1.2636709 -1.4293315 -13.566524 4.5951333 4.346376 -1.6999514 8.610084 6.8880615 6.858671 -7.519838 -11.06669 3.005083 -5.2228427 -5.6852427 -4.762445 -1.6980917 12.907461 7.502201 -10.820882 -2.9993854 1.9357624 8.179255 3.6563396 3.7870128 -3.0176866 -2.592552 2.799388 11.165747 0.14276554 3.2965531 -0.49097562 3.698831 -9.741577 -1.90884 2.47569 -4.049562 -8.367715 1.6163397 2.9977422 1.4234301 7.0064173 6.11171 2.748824 -1.0362549 1.16135 0.5033527 7.4399667 -1.532014 2.4699535 6.0697346 1.5684328 -6.0283647 4.9492617 10.906276 2.1352828 2.1642945 4.792148 -2.53299 5.9685097 7.3255954 3.2005558 -0.7967272 -3.6606617 -6.679661 -0.4849411 5.427703 0.080223724 -1.878464 2.3414252 -0.8217102 2.4703426 -3.5524879 -4.518635 4.3577933 -4.102981 -7.2698283 -3.0826714 1.3869004 1.3889312 2.8215914 5.0863357 2.598634 6.4319277 -3.636991 1.9534938 4.106973 4.217237 -0.3701928 -3.7738125 -8.421867 -3.913449 -2.6241894 -5.8332186 -0.061961085 -1.3078892 -3.5583813 1.13053 1.7860842 -3.9479842 -8.106649 2.8321576 6.137821 -2.8436892 2.6341777 1.8681424 5.651756 5.2072396 -6.8968306 1.405171 1.1889791 -6.768641 -0.07354599 -5.0307884 -4.326039 -9.830947 -2.8784344 1.7584437 -0.57810915 3.7769532 0.43369678 -0.14938629 -2.1644487 -1.1824234 10.350806 4.0167856 -6.050563 0.9615784 1.9630399 0.5764463 -3.5656297 -14.9409075 -3.2965317 -3.7085757 4.6814623 2.0739083 -9.537004 -7.4355164 -1.9317999 6.807094 4.4009 3.1238909 -2.4993553 15.522441 1.4713459 -3.2933416 -16.356335 3.7826295 -4.69781 0.5318483 8.179194
|
86,289,112
|
Carminomycin(1+) is an anthracyline cation that is the conjugate acid of carminomycin, obtained by protonation of the amino group. It is a conjugate acid of a carminomycin.
|
1.1438844 8.545167 -3.2411826 -5.259323 -5.0740724 -12.56152 -2.6897748 0.30340207 4.11538 3.8101833 9.889614 -8.188133 -3.7518163 14.215967 6.4423585 0.9567962 11.939552 0.453255 -20.255007 8.325946 -3.8185215 -13.948226 -4.1626816 -4.1343617 -1.6775029 -1.1699976 0.39645517 14.181535 -0.6694315 -5.2543793 0.8679275 -2.6966872 2.4874845 8.886211 10.228362 2.6701343 -3.0612721 7.4357376 -0.7115839 -4.0034146 -4.9705224 2.8483772 1.1909015 -9.243258 1.4619342 -1.551323 6.8055015 -2.883321 0.5550787 12.996551 10.123596 -4.3677883 6.660034 5.073116 3.2581596 5.8431687 -9.820606 0.50322354 -6.5512104 -1.7774987 0.07636817 -3.158326 -4.1312966 9.277237 -6.3161745 -2.1128914 3.932242 8.197415 -2.9975717 4.3009887 2.3093107 -0.03736332 -7.5137815 0.48682576 -0.60708064 -7.547723 -13.587612 15.258227 11.332734 12.771415 -6.718812 -6.874161 -2.2817786 5.1288652 1.4734812 -5.6770287 3.1132588 -6.520173 13.333024 -5.1364083 0.054655023 -2.1995273 -4.529176 2.2965896 -4.0209255 5.802865 3.566741 2.0288663 -4.1465697 -3.4273999 5.830673 -12.639287 -15.599467 -2.7752934 12.321174 1.9061956 -3.6690357 -5.7016325 -1.6313304 1.4687568 -8.128665 -1.0251224 1.293894 -0.26035234 15.460829 -7.9821205 0.8408667 -1.715068 7.4006214 9.49023 6.7941227 2.8545604 -10.848037 -3.32422 12.001041 -13.681557 13.091913 5.972727 -8.669886 5.8374457 3.7053556 2.7109337 -17.81124 6.228484 19.57397 7.5144362 3.5384023 -3.2695818 10.441707 16.014076 -6.8734574 -3.4700687 -4.7856727 5.613322 13.047362 -6.7816615 -7.315905 7.576446 -11.605633 1.8089685 9.130248 0.6425246 -21.633291 3.8997777 -2.071521 2.6451585 14.156186 4.6314063 1.2301581 -9.359903 -9.666923 2.2383108 -5.954246 -2.145766 4.592618 -7.0488334 21.57312 8.880819 -9.7378025 -7.3232794 0.2692576 6.6512837 7.838843 -4.140142 -2.650248 -1.4661032 7.873076 6.199787 -2.2081857 4.9091578 -1.6528533 -0.8835723 -12.4576 -2.7222943 1.9319228 -5.9658957 -7.788216 4.103861 1.7713246 0.65841 4.477371 6.583544 2.3894799 0.59161115 -7.613497 0.7652291 6.9023356 -3.9843545 0.21004781 2.721743 2.1818616 -8.716534 4.9191318 9.72543 4.6629267 1.1338719 0.48878765 -1.918813 5.812315 6.104138 1.2243121 6.7945037 -3.9311013 -3.0492778 2.143717 2.557877 1.498873 3.592487 0.16812056 -2.551204 1.1979766 -7.025118 -1.5143228 3.1491048 -7.7777967 -7.0121326 0.93680483 -3.6121566 2.908679 -2.111881 6.336657 7.621665 3.9842541 -0.6288669 -3.198548 1.6448798 -0.7210533 -1.5858061 -3.956201 -8.692214 -1.8884865 -8.005756 -8.393602 -0.80943733 1.9407047 -4.62687 1.9396776 -0.5641722 -2.4151483 -2.7119846 4.0503917 6.198022 0.8096112 4.3691583 0.865878 2.0202174 3.8285673 -12.241065 3.4606016 -1.5515547 -4.5095773 -8.249915 -6.4944677 0.6844305 -5.331804 -0.0047698617 5.248293 3.1217973 6.03651 2.7456203 4.8479414 -2.7468987 -0.031451732 12.342406 13.3732815 0.98405296 4.2673836 2.138361 2.3796203 -1.8740277 -14.389673 -9.342638 -6.519488 7.61027 7.936545 -12.171697 -1.5192299 -1.8163438 13.518456 3.3406296 0.9689646 -4.541038 15.638037 -2.0904336 0.35320765 -13.380628 4.5687933 -4.6713395 5.99085 8.788971
|
7,150
|
Methyl benzoate is a benzoate ester obtained by condensation of benzoic acid and methanol. It has a role as a metabolite and an insect attractant. It is a benzoate ester and a methyl ester.
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-0.6488421 3.3118734 -0.9060508 -1.8997301 -0.56569004 -4.376157 -3.5816479 0.6198995 -2.252815 1.3310543 2.720593 -1.5027778 0.61555505 2.3440049 1.5495358 -1.0916835 1.8576306 0.47810075 -3.7821016 2.492748 -1.1816062 0.057485953 0.700589 -2.5082726 -0.18948059 -2.0333989 -1.1149346 2.9278505 -0.4460717 -2.7641082 -0.8702494 -1.2497653 0.7467169 1.6596996 -0.34219727 2.376028 1.1367464 1.3275653 0.64650404 0.7826469 -1.4843634 2.5122397 0.8585468 -2.1639633 -1.0771608 -2.315825 2.4838784 -1.2679476 -0.7339237 1.5104814 3.8459387 -0.31851664 1.1799093 1.494713 -0.68577754 -0.7637711 -1.0847144 -3.2182815 -2.5639176 0.18485592 0.11564298 -0.33062533 -0.29184568 1.5864325 -0.72914875 1.2532624 -0.6232238 -0.16145009 0.31175962 1.5731554 -0.6771977 2.3414176 -1.436322 1.155562 -0.7440099 -0.9987271 -3.1165268 2.6125815 1.3902566 3.9002926 0.5147128 -2.2393274 0.27540097 0.57835734 -1.0220983 -1.5602471 0.052635252 -1.9129771 3.2365165 0.10167654 -0.70185775 -2.1866148 0.3790189 2.0741975 0.7318606 0.62848806 -0.052934907 -0.2939732 -2.5885394 -1.3627129 -1.8056456 -1.6259762 -1.8214519 -2.0528648 1.1657436 0.7365376 0.25180733 -4.2966633 0.5727294 0.98477155 -0.095762685 -3.003598 -2.901382 -0.5468869 2.7824686 -1.1800095 2.3821957 1.2897284 -0.27223095 0.96433 0.32734042 -0.84825563 -1.6855423 -0.7612353 3.758717 -3.304443 1.974188 1.5640358 1.1349934 0.5709804 2.5999336 0.4820746 -3.8198469 2.1857371 1.5518419 1.8121724 -1.8952675 -1.9620984 0.35063434 2.7331443 -1.2922261 0.07603179 -1.190177 0.5752496 4.825473 -3.132276 -0.77966267 0.93306804 -2.5931811 1.6451684 4.207338 -2.3791857 -4.9848332 1.8484204 -0.24411303 0.4305398 1.1112908 -0.39488178 1.7853843 -3.8843641 -1.6816221 -0.81837374 -1.2312462 -1.2377207 2.0257108 -1.3647933 5.5444517 2.536614 -3.2814598 -1.2525218 0.7510264 -0.04521966 2.3913608 0.9971922 1.9086376 -2.0357459 2.607815 1.0467725 -3.0676234 -1.3481748 4.076246 -0.048369147 -2.5465548 -0.0018793419 1.560669 0.34757403 -4.5043187 1.8448228 -0.98641163 0.52774924 2.8710928 -1.3167605 0.27593338 -1.9774694 -2.6775708 -1.4860404 3.4024506 0.35168666 -0.16887312 -0.08651841 -0.93373215 -3.5861742 0.7352254 2.3484945 0.42611763 0.75868773 1.7657671 0.33271497 3.0241642 2.471339 -0.6625718 2.783679 0.5430517 -0.32515794 2.096654 0.5696628 -2.1347191 1.1016475 0.99120986 -1.1139417 1.8917463 -2.632939 -2.664136 -0.7413673 -3.4947753 0.6429756 2.686094 0.18234268 0.28319576 -1.3408443 1.8921959 4.42502 0.0934594 -0.9140791 -0.8558631 0.6267889 -1.5555614 -0.15495798 -0.10896628 -0.50139725 -0.16156359 -0.776549 -1.3877718 0.48885143 -1.8657328 -2.1068208 1.662899 0.13125178 -2.5371194 1.252243 1.1034843 2.5414946 1.5644937 -2.007653 -1.3734394 0.77057594 0.99645 -1.2937458 0.4946736 -2.539391 -1.2220025 -0.95014226 -2.8220594 0.8851611 -2.2144392 -1.2122387 -1.8223376 0.593305 0.37897304 1.5071665 0.6336253 -1.6479213 1.7939001 4.022803 3.9838593 -2.3279243 1.0516022 1.888434 -0.32678047 0.02397402 -4.253236 -3.000654 -2.795852 3.2018318 1.4395337 -0.8489938 3.4428613 -0.9697817 1.529804 -1.3197333 1.8123863 1.2112418 3.2014532 -1.6714683 0.8089473 -2.0189066 0.5927757 -0.36713237 0.5099221 3.7496724
|
53,239,735
|
Gly-Ile-Ala-Gly-Tyr-Lys(5-GalO)-Gly-Glu-Gln-Gly-Pro-Lys-Gly-Glu-Thr is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
|
-0.909021 23.081858 4.7376933 -40.601963 2.3780038 -47.669052 -6.5297594 19.692327 -14.039342 6.9364433 17.476025 -33.248672 -1.6192555 -14.187574 -6.4413466 -21.533026 3.6018114 -5.0267925 -40.225323 24.258968 -35.845654 -32.18115 -21.016464 -39.001286 -16.641237 15.785599 26.416985 22.993208 -18.013744 -32.915222 3.0282388 -18.378622 3.1637263 35.634 21.107609 20.798962 -4.8229685 28.49238 2.2500136 40.291733 -19.87364 -4.1468773 -5.454085 -3.1179154 -43.512512 -3.075543 1.2623446 13.411143 -12.813981 38.738026 27.937004 12.482517 8.34385 20.324053 27.373476 -4.67076 20.231522 10.262934 -5.2998734 -13.676488 -0.6215085 -19.426336 30.254827 19.652704 -22.777067 16.102102 22.260992 12.325371 1.9667772 3.4577765 4.119023 27.167332 -34.84867 6.475092 -17.229021 -6.235834 -27.887833 5.6517687 7.368193 29.87545 -40.580673 -28.089745 -17.739359 29.041111 26.326002 -19.88563 4.767979 21.333578 35.43316 -4.553907 -3.828641 1.2297072 -6.6508703 25.004715 -3.941645 4.5154467 6.957475 -4.344385 -17.961456 10.483192 15.764717 7.9191413 -28.604038 -18.557684 5.6182704 -10.619919 -16.804945 -3.7404978 -3.467331 33.753716 -32.651684 -15.157232 -23.845568 7.7940626 19.202677 -19.046465 5.192359 24.275211 12.695018 31.70017 20.401297 -1.4074227 -26.677975 -4.871924 22.629847 -42.76396 50.77182 47.8472 -9.716506 20.640898 44.25466 5.7743826 -32.321392 38.28502 39.159588 -8.250463 -8.048429 -4.5909724 62.28642 6.731655 -8.666467 -15.382281 13.177231 31.923328 46.615948 -49.76272 -12.970067 33.19448 -36.805187 1.7215595 18.45987 -1.3753422 -22.578693 13.320923 -7.8243847 1.2510887 41.627 23.304258 41.579136 -19.883036 -53.09945 -0.43632883 -24.091059 -29.7763 14.356337 -31.88427 61.179832 20.898077 -29.112783 1.5416741 -9.56337 25.192492 16.172834 4.0622582 -2.7259972 -16.83421 52.140965 47.295208 -49.996037 -51.195164 25.512163 -6.002666 -26.551605 19.840057 29.069448 14.255707 -8.768788 2.278754 15.180863 28.037365 38.301434 29.903053 8.976267 -17.575386 -15.649854 6.711458 17.614582 17.810944 9.381724 -6.598402 -19.324463 -19.010466 13.876701 30.268887 -3.3399973 -11.886655 19.9734 19.360792 18.16694 26.001768 8.348769 1.5678163 1.3526535 -11.164306 11.547301 20.13654 -36.192833 -6.735093 16.524982 -0.0051918626 5.6293883 13.101848 -23.453424 15.6686535 -41.570282 -0.47486466 -12.754264 14.121041 -29.004007 21.159111 -1.2913371 8.318581 -35.879597 -15.8827915 12.7128105 15.904621 27.810268 1.0231664 -10.773554 2.9870138 14.450304 2.0625207 -6.9063873 -4.9661055 14.823568 -17.501045 -0.8573666 -7.779174 -23.428835 12.399669 40.465664 16.179842 -4.2363315 17.027319 -12.566007 4.275272 35.02849 -21.98636 5.7681785 -8.883746 4.2438107 -32.026787 -7.103786 2.2253006 7.0714364 1.1001107 15.30069 19.141647 34.380486 -17.420086 -10.417131 3.2527952 14.618375 20.59056 41.56218 -1.2377713 -9.977119 -3.0679417 -9.497122 -1.2141812 -25.073332 -0.026659772 -0.019006953 9.958232 35.183056 -5.3983994 0.19258659 2.7365193 23.95802 -10.060834 47.451103 -11.706185 35.80378 -14.120602 -6.4003916 -43.0127 7.2007823 -1.8888134 23.904453 19.208414
|
439,378
|
N(5)-ethyl-L-glutamine is a N(5)-alkylglutamine where the alkyl group is ethyl. It has been isolated from green tea. It has a role as a neuroprotective agent and a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine zwitterion.
|
0.048559725 2.0417337 -0.8216806 -3.8226266 0.37854332 -2.6566734 -0.29994178 3.1811075 -2.4665697 1.1471592 2.2237651 -4.2977104 0.6481874 -2.0010376 -1.2760742 -3.0823774 -0.16529617 -0.5141318 -4.9497952 2.5909634 -3.7269652 -4.402586 -1.640976 -4.302304 -0.97611785 2.402 1.8703388 0.92926115 -2.5023084 -4.569149 -0.08607889 -2.080859 0.9849535 4.422856 2.0631137 3.0932252 -0.915339 3.7726514 0.89603007 4.39514 -1.7899413 -0.43141764 -0.9745928 -0.8187791 -4.5208244 0.9560294 -0.693951 1.2367604 -1.658642 3.2540941 2.4449592 1.1507453 0.92625386 2.3329172 2.2421646 -0.1876697 1.3356453 -0.16887398 -0.11739628 -1.8508173 -0.3155115 -2.8116121 3.6846604 3.6965337 -1.7300029 1.9380385 2.1174884 0.99696356 -0.042889267 1.3707836 0.80632293 1.827712 -3.8277788 0.5595893 -1.9790825 -0.7290612 -1.6351383 0.39076126 0.46520615 2.6395948 -3.8686898 -2.391323 -0.99867195 3.0950677 2.5057158 -1.9906399 -0.53959924 2.0571628 3.3770132 -0.3564437 -0.4093191 1.4753913 0.021117523 2.9177337 -0.02967216 1.0293078 1.0932016 -0.8019727 -0.83334976 0.85585815 1.6435635 1.4125564 -1.8878409 -1.281382 -1.2178982 -0.4628337 -0.9324928 -0.21940638 -0.8635225 2.367952 -2.8507082 -1.1878152 -3.6333218 0.04899802 0.31503937 -0.88245964 1.3293731 2.6346674 0.9536217 3.5043468 1.6062462 -0.10633766 -2.7201564 -0.5854362 1.1315057 -2.7874587 4.4667583 4.1199694 -0.70118344 1.5288155 4.8760614 0.25588018 -2.5663006 3.1890414 3.224639 -0.69150245 -0.8133254 0.64683515 7.4143515 0.2958644 -0.6069611 -0.1660141 0.41820076 3.1875777 4.572059 -5.6035333 -1.9632052 3.3666623 -2.9850926 1.2430774 1.1944237 -0.6747383 -3.241237 1.4859551 -0.64866203 0.5451303 4.4153686 2.939474 3.914659 -1.8128077 -4.9638543 0.1665358 -1.9988751 -2.8188355 1.8545009 -3.1058652 4.8300323 3.011064 -3.1570907 0.3955158 -0.1354663 2.649117 1.1151091 0.79106283 -0.57465816 -1.0252314 6.5134206 3.7959504 -4.3382273 -5.4564667 2.8392675 -1.1244701 -3.517685 1.5565389 3.6456616 2.5928 -1.6967112 -0.107074805 1.4198806 2.334225 3.1154385 3.8768811 0.80751735 -2.1128101 -1.174681 0.41591966 1.1003603 2.051246 1.1953952 -1.2684175 -3.2933297 -1.3220443 1.0812632 2.3085654 -1.2694101 -1.3239609 1.7009747 1.1476845 2.0320575 2.0678723 0.09596035 0.9322456 0.8637377 -0.9645592 2.1265898 1.031076 -3.6909354 -0.88418305 2.3280451 0.029315948 -0.8463775 2.787037 -3.1039443 2.3978286 -5.7314496 0.95254654 -1.9437046 1.6334711 -3.1575003 1.8020306 -0.22609599 1.7394483 -3.665965 -2.9891047 1.1154118 1.5391486 2.8610227 -0.4191036 -0.2931112 -0.65383947 1.0218204 0.47635633 0.51462066 -0.14639777 0.5487453 -2.016961 0.3735426 -1.4219446 -2.0811284 1.2090588 4.005329 1.1987773 -0.40723136 1.1442122 -1.5469903 -0.28380713 4.2213674 -2.3757565 0.23522809 -1.1822711 0.33012262 -3.3708458 -1.312151 -0.35742435 1.7821726 0.4476925 2.4821403 1.0042181 3.7583992 -1.7390757 -1.6791365 -0.22760352 2.7529938 2.1436968 2.9201198 -0.39795366 -1.2037545 -0.35500273 0.24379689 -1.0490801 -3.2385678 -0.052108534 1.07227 0.7502569 4.0107746 -0.65578294 0.82147384 0.29805666 2.6358135 -0.3983443 5.786572 -1.3092546 2.8403866 -1.3290263 -0.57581365 -4.5382075 1.4543589 0.911662 2.1925774 2.1988187
|
117,965
|
Levobupivacaine hydrochloride (anhydrous) is the monohydrochloride salt of levobupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It contains a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine hydrochloride (anhydrous).
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6.0944834 6.467623 -2.5979955 -5.747897 -0.29271838 -0.6196736 -6.0097218 4.1631675 -4.649894 2.5060387 6.543039 -6.8907933 0.2925034 5.684181 -0.24182658 -2.4545863 6.6543493 0.8490613 -5.5561686 3.6824641 -3.3502944 -1.3182404 -4.310893 -4.787657 -1.0280225 1.20337 1.6129605 8.089863 -2.8671818 -5.7124586 2.2080767 0.5992839 0.6992812 6.01401 3.3100648 2.615015 1.8333267 4.011681 -1.1192092 1.3263308 -3.3274748 0.37877154 5.4915204 -3.0471103 -3.0254922 0.55001366 4.447763 -2.9860137 0.22254583 3.153286 4.593312 -0.15210076 0.4842986 2.3517814 -1.15895 -0.09668189 1.1578902 -1.9369079 -3.6782923 -0.70544934 1.9423189 -2.8688533 1.1182355 4.381832 -1.3275437 2.0621653 -1.3490924 2.064717 0.41547072 0.6173606 0.4030812 1.1626861 -3.8679137 -1.4496434 -0.68182933 -1.3567635 -1.4420276 5.509469 6.0909705 6.047072 -3.9853075 -3.1794086 0.022318296 6.7714887 1.0221273 -3.9825404 2.0384235 -1.7345939 9.835832 -4.7018566 -0.57441354 -0.01673095 -1.939112 2.9725177 -1.2223482 5.2848473 -1.336346 0.4922229 -2.1873677 2.8541887 -0.8025133 -5.8144097 -6.312231 -0.13863999 1.4177849 1.6048244 -1.4667804 -5.2368383 -1.0187529 5.5237083 -3.5644734 -0.2966236 -1.8921015 -0.5517508 5.656393 -5.042369 2.4528084 3.0969498 2.39045 6.049135 1.3206403 0.9603725 -3.3193479 -1.0191845 5.836763 -8.054791 7.709834 3.545318 1.727257 5.3580737 6.27144 0.94496334 -9.7128935 6.006381 6.578041 1.0153315 1.686607 0.8093455 5.7771072 6.50017 -1.4992169 -1.5129244 -0.6684037 2.9404418 6.1196246 -6.876204 -4.94541 7.796276 -5.1785984 2.016701 2.2054148 -0.8955635 -6.1418176 1.30309 -1.9867129 -2.0506167 3.0860624 3.4373071 3.4629736 -4.4951754 -5.203666 -1.6668828 -9.58872 -4.3162713 1.1775488 -4.721772 8.216525 6.5095596 -3.0082004 -1.4298519 -1.9631869 1.1594465 4.478968 -0.6949055 -0.2328755 -2.6095052 3.3000574 5.851062 -7.214031 -2.3175504 5.756328 1.2794553 -3.186348 2.398902 3.8897202 1.0480485 -2.3121457 2.2719588 -2.515021 3.463651 5.661279 1.9520413 0.6981013 -3.0786662 -4.232936 -1.4102564 -1.0685344 -0.81964076 1.502846 1.3098615 2.1366935 -5.1560836 0.78895354 3.1918707 0.4063243 1.5444392 1.7979307 -0.025008574 1.774983 5.559428 -0.3732214 2.4962456 1.3755538 0.80788004 3.5376124 0.64869255 -2.579848 -1.6561928 -0.8477419 -0.72349983 3.5962667 -3.0812728 -6.005377 -2.812993 -6.0693626 -0.6040319 1.7146417 -2.7393534 -1.8160671 -0.13694444 -0.6375478 2.8642077 -0.83492154 -2.3559341 -0.34488747 2.9251218 0.4793663 1.7453319 0.38988265 -1.2638335 1.0082592 -4.9881325 -4.14567 0.12199752 -2.6548684 -2.362901 3.8772104 1.3248262 -5.221657 2.78051 3.974799 4.810566 4.9759016 -0.555039 -2.6067615 1.2386178 4.1236 -3.7230034 -0.123298965 -6.5592117 -1.624764 -0.443779 -4.2921314 1.6803584 -3.5983212 -0.5157657 -0.9588721 -1.4697286 3.2618396 2.859355 -0.015137646 -1.5904009 0.7333012 4.378031 6.3729906 -5.3535357 -1.4502116 1.1448029 -1.2031341 -1.6001432 -7.637619 -4.661808 -3.7535725 2.5569994 3.2725198 -2.998191 0.9738046 -1.6328144 3.851211 0.35366926 2.695599 -0.15450776 7.678828 -2.917859 -0.4487837 -8.1097765 0.9532112 -0.030909367 -1.0868026 4.4004903
|
6,432,767
|
C3-oxacyanine is a C3 cyanine dye having 3-ethyl-1,3-benzoxazol-2(3H)-yl units at each end. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a member of 1,3-benzoxazoles. It contains a C3-oxacyanine cation.
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3.7284098 8.48667 -1.3587974 -3.3650846 2.8590958 -6.3043337 -11.822847 4.1345797 -8.5214405 4.82226 11.474662 -8.609795 1.3951733 12.319867 6.7890325 -6.359708 5.0868263 3.3766692 -10.593276 4.6029515 -3.815268 -2.236901 -2.3297846 -5.5098534 -0.542085 0.52997077 -1.2961591 9.330655 -2.2849748 -9.091439 -0.97929204 -3.506272 1.3568968 2.6067855 4.1372557 4.471564 4.2160616 3.2290695 0.11470239 -1.5394394 -2.6836305 -0.54353154 4.383182 -4.0985947 -1.5005902 0.98624754 7.3686457 -4.5222273 0.3656737 -1.787454 7.3171134 0.29571873 4.4189672 3.3345768 -4.980771 -1.4430419 -6.2212033 -5.3512383 -3.4809775 -1.5730754 1.5547727 -2.3365443 -2.6732118 3.422371 1.3995644 2.9243279 -2.0744407 -1.7437677 -2.653646 -0.07995776 2.733776 -4.133258 -1.5519361 -0.5345812 -1.5408098 -2.4580839 -5.2404766 10.904307 7.589719 7.8516407 4.993987 -1.5588677 2.220774 5.2058363 -3.0284436 -0.47065282 -0.4120687 -4.819953 11.0325365 -3.6493971 0.34264547 -5.2689915 2.070953 -2.1366985 -0.008931123 3.1777616 -1.8733855 1.2399135 -6.001585 2.3327692 -2.3132017 -5.9704156 -5.1607075 1.083822 -0.6546817 5.921579 2.7298608 -2.9397404 3.6477892 2.5979471 -3.36386 -0.7882236 -7.685854 -6.585749 6.34441 -1.7784272 -0.41593742 3.0713654 2.411685 11.031994 6.6635947 -2.355016 -2.0069735 1.5621543 10.045469 -13.294841 7.630179 6.7492566 0.64721733 5.1867347 5.758551 -2.5821824 -8.789178 3.698955 9.20422 4.293587 -0.77094066 -6.0516376 2.0765824 7.6235943 -2.3260622 2.8432202 4.2246113 3.5721593 12.00104 -6.717162 -3.9790251 5.0898857 -6.079953 -1.4704841 7.947881 -7.1847777 -13.1291685 2.7027502 -2.626878 -3.3373203 -0.6814902 1.2622364 4.890789 -7.117009 -0.75804293 2.0752516 -4.45502 -4.7663217 9.097445 0.20983319 11.445303 7.132743 -2.4960637 -1.7869781 1.8197533 4.250586 5.66024 1.2081443 2.11654 0.40478125 6.7529616 -0.5227725 -6.9618325 1.7570484 6.690009 0.8400954 -8.6035795 -6.33146 3.1037965 0.974551 -10.567229 4.1466684 -3.1111813 -0.36551595 9.604186 0.48916236 -1.2953129 -0.8229443 -2.1830118 -2.0434258 4.4994807 -1.5447478 1.2254962 1.8096886 5.288793 -9.56002 -0.36548027 2.0367694 1.5014758 0.02863048 0.9470437 -7.878636 6.825524 -0.09260033 -2.657561 7.9085174 5.565077 0.052606247 5.3949904 0.3210271 0.7224802 0.5326038 -3.3128693 -3.9656224 4.1106286 -6.78488 -7.976191 -5.8317018 -7.565477 0.55818677 4.047922 -6.0090003 5.4922156 -1.8743255 6.0962086 8.898889 7.24323 -1.8758521 -1.6530026 -3.414782 -3.0446312 0.70815736 -3.4045649 -5.4030104 -1.0403346 -9.889829 -6.984647 0.5111979 -0.93476874 1.7908214 6.058239 0.7859309 -6.7668166 4.0382023 3.02092 10.8286495 7.6754575 -2.1050756 -2.5153012 -2.7194347 5.347012 -0.75571203 -4.9674954 -13.303727 2.5144541 -4.403433 -7.7380223 1.9837478 -5.732171 0.41750962 -0.39778924 1.3301736 3.1040063 5.924938 2.566792 -6.0796356 2.3602293 10.751459 7.3344016 -0.6363986 2.9441385 9.370394 1.0100305 -2.6599112 -9.516412 -2.9854584 -5.02163 8.857238 4.894649 0.49617305 4.2344975 -1.9647981 5.9954033 4.0149655 2.3905134 5.0217323 6.689159 -3.2215884 6.4723196 -3.6889913 0.92156655 3.1271281 2.7147348 3.5673249
|
86,289,163
|
(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoate is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid.
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5.1509542 9.384185 2.2989466 -7.3427663 -2.7232072 -6.274417 -8.043167 0.9123308 -13.698987 9.683932 17.152184 -7.4433517 5.9094734 1.6356795 1.9359977 -4.8642526 5.9727874 8.104605 -13.300647 2.6631913 -1.0355289 -1.0850788 1.0518761 -11.191067 -6.3761883 7.514462 2.5966718 13.995151 -5.515594 -7.292 -0.49685693 -8.410068 -5.164325 4.9475985 17.086987 9.01989 -0.23682785 12.2033205 -0.1865336 8.296218 2.7037337 -13.2956705 -2.453902 -1.5290407 -10.314522 4.086136 -0.38181856 1.8827388 -4.3536596 4.960228 11.539233 7.602572 9.978573 8.238468 3.541267 -7.277797 -1.875213 0.662926 0.32141638 -5.0113497 0.7425767 -11.903234 -2.1917067 14.9828205 4.654251 1.3202946 2.5727057 -0.4932052 6.311811 -14.012058 5.798881 -3.3352592 -4.6868954 1.2337905 -1.7349536 4.5863624 -3.198049 10.172973 5.248853 2.662095 -4.441016 0.7293356 3.4915257 13.776536 3.1138952 -0.46510693 -2.6396613 -0.35268384 12.154738 -10.925845 2.796773 4.8821 10.490568 -4.2130766 -3.774125 -1.3246802 -1.1886749 1.5554101 2.1905754 5.6204123 5.6013265 1.2530816 -6.7013545 -1.1574478 -11.212342 7.843305 -0.34117115 0.89643395 6.5695767 9.311538 -5.958973 2.2298675 -14.324946 -6.4944086 -1.1329137 3.4253964 -9.621991 9.380666 8.614905 11.195817 18.845005 -0.24520296 4.881646 1.0742517 12.223009 -23.925714 11.378119 17.126913 -6.087276 13.498088 12.629536 -11.227626 -5.3559203 2.6942143 9.878933 -5.2972474 5.786396 -0.5838198 14.188574 5.102494 -3.4088042 0.12229671 4.49517 6.0011744 10.872828 -18.66868 -4.5403643 12.815708 -9.236554 -1.7234186 -1.3797231 -2.6668856 -12.7993 2.1527026 -3.598537 2.0618 -0.4316275 10.466251 17.490583 -3.792531 -13.468381 8.063665 -1.4951346 -6.528753 12.760879 1.3533572 1.3197062 13.515747 -4.105204 7.547739 -0.20592496 8.391082 -0.9162178 5.0885124 0.5181745 3.0249653 14.172688 2.941404 -8.119429 -6.362317 1.0092224 4.3598514 -4.9047103 -0.19455138 9.455273 2.0527856 -5.4358554 -1.8218234 5.6572657 9.522637 2.4644885 13.564653 0.82675433 -1.763512 2.5742261 7.7154455 7.897091 5.63711 7.7972326 3.4162443 -0.62044966 2.5221348 2.9901807 -0.16989705 4.792813 -7.396404 1.3107929 -6.5687904 3.5967212 -3.6499321 -5.838348 3.4258988 10.107649 -12.342125 5.655027 -5.6015477 1.579087 -10.170415 6.913947 -5.4046044 -5.0618095 12.466038 -8.264427 4.3155966 -21.055656 6.7019997 -9.997306 -3.4013786 -6.92604 6.696768 6.4649405 1.9486554 -1.5323567 -7.2262707 4.220398 0.73068064 13.568106 -4.1529846 -9.983023 -7.1631217 -2.7715664 -2.1380825 2.1925015 -3.231255 -0.59551126 6.3483615 -2.5698447 1.4686801 -5.3257256 16.396027 11.819212 2.3535442 -2.0192099 2.5416844 5.9592476 -7.1395044 12.6702 -3.1595235 -12.152935 -8.39879 6.7136564 -5.925796 -5.022097 -5.5333176 2.6571426 2.724797 8.45601 -5.948304 11.48407 -3.034397 -7.6233215 -2.37507 0.7366607 3.9881983 -3.785251 16.43068 -0.007984906 2.8392909 10.040097 -6.793221 -9.24019 8.2897 -5.1667843 2.326325 9.407491 11.079652 2.3236852 -6.605386 8.302447 9.755822 6.5483594 2.8078074 6.068187 -1.1095325 5.7300463 -1.0615425 3.316276 1.3867273 1.2645825 1.9169301
|
9,896,928
|
Ginsenoside Mc is a ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has a role as a plant metabolite, a human xenobiotic metabolite and an antineoplastic agent. It is a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a (20S)-protopanaxadiol. It derives from a hydride of a dammarane.
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4.317095 8.525264 3.9469805 -3.007668 -6.534908 -18.102318 -1.2550812 -0.45347643 13.768098 13.868847 8.608506 -10.963758 -9.822894 19.402552 8.096438 -2.1272411 22.048214 -9.840999 -32.2518 10.428268 -7.43432 -24.54306 -15.072147 -5.9175043 -19.158798 3.819174 1.9771051 24.48525 1.1119533 -11.621825 3.3391497 3.416414 2.4094365 14.191247 27.73945 -0.08573468 -3.174191 13.055535 -3.8120077 -2.022245 -14.769981 6.351018 12.002391 -5.57277 -6.947493 -0.4978538 1.5723329 4.784043 -1.2735903 22.60918 11.805798 -10.058781 14.689973 1.2046543 16.464142 11.117295 -4.6486416 14.412068 -4.4344945 -5.252651 12.854751 -14.653271 -0.9050405 21.537542 -9.039036 -5.0093946 6.877297 5.8392797 4.4706945 -12.280212 -6.1229672 6.2242465 -18.84105 5.5018964 6.12188 -7.80509 -13.88165 20.523157 2.946322 2.7710295 -11.022437 -6.0059934 -4.9409485 10.513617 6.4876475 -6.73213 13.017818 -3.660836 16.794466 -6.290507 4.0477476 -3.3323805 -0.90419114 3.922688 -1.2504597 1.2643334 9.073541 7.955419 -2.5839298 -6.8852715 10.524364 -9.235786 -16.424583 1.6150283 12.530762 12.046412 -7.736338 -5.7879105 -0.61574143 14.705399 -15.399975 10.350183 5.1817145 -5.992948 17.253191 -15.183885 -5.3502684 2.879402 16.011377 16.897116 12.378849 7.318453 -10.419576 -4.4455256 12.604146 -31.600676 22.917048 10.63875 -15.597094 18.208254 1.3154801 2.8008337 -21.09506 16.062832 27.464779 8.553189 8.187988 3.080519 24.946115 19.930174 -16.82399 -0.23850067 4.6890593 9.45347 21.299303 -18.043623 -15.685256 19.256771 -19.629074 2.4319582 1.1531599 -0.30623767 -18.015953 9.187517 6.273939 4.715142 18.71694 15.686098 27.918055 -9.597475 -21.973177 4.4425645 -13.100919 -7.3498945 -10.320886 0.10311586 33.633198 12.094719 -15.831072 -4.2045364 10.862906 19.108562 5.661384 -0.6582676 -6.42819 -4.435027 11.816234 19.150223 -5.841198 1.7057376 -12.445393 5.6406507 -16.618334 0.36580816 8.426185 -2.24904 -2.9683495 -6.5804253 4.312763 -0.16445649 12.9818125 11.411138 6.919289 -3.1100235 9.120048 10.2365 9.04694 -1.7877357 4.027306 7.703918 4.633313 3.900567 10.666185 19.280579 7.7877154 2.5835607 2.8078146 -2.7737627 2.3111148 11.317591 1.9987698 -1.3797361 -15.019705 -13.066124 -1.0613143 9.6933565 0.044238627 -1.0570148 7.961475 -2.6165361 4.181169 -5.5083385 -6.364191 7.6692605 -4.897555 -16.574884 -13.5199 4.7364755 7.0630045 10.408255 0.73048997 3.233125 6.115723 -2.3176355 -1.0978469 4.5072126 15.504952 -1.810134 -15.855303 -17.621988 -8.856527 0.3645962 -5.7307887 0.29122853 0.76048946 2.7805598 -0.80454254 0.15120687 -6.9232354 -5.7038665 3.796463 5.4410644 -6.695481 6.8320584 6.3452106 16.518686 5.326578 -17.872232 -4.9977465 3.8049347 -15.675927 -2.6640446 -4.86086 -1.1591994 -2.1148067 -7.369183 10.208505 2.8118112 13.2239275 -4.806909 -0.78290856 -2.3922236 -1.839083 9.877905 20.962189 12.922788 -5.4090996 -3.127002 3.7671614 -1.2208351 -12.5839615 -4.2045016 -1.9138328 -2.0797338 6.6885486 -13.450422 -18.851467 -5.311406 22.45012 10.475204 9.324303 -5.8879533 30.618893 2.6423316 -1.6261163 -25.991835 0.47750878 -2.2660203 9.410304 9.701163
|
86,289,207
|
Beta-D-Galp-(1->4)-beta-D-GlcpNac-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp-(1->4)-[alpha-D-GlcpNac-(1->2)-L-alpha-D-Hepp-(1->3)]-L-alpha-D-Hepp-(1->5)-Kdo is a branched amino octasaccharide consisting of a linear hexasaccharide chain of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 mutant of the core oligosaccharide of Neisseria meningitidis.
|
-8.833053 30.441202 13.645866 -6.6309743 -3.9314604 -65.996445 4.460547 -1.016633 35.702507 13.31611 0.6417562 -15.921899 -33.554028 20.510763 14.914692 -7.008734 18.23607 -25.396753 -81.09074 39.651676 -21.57077 -50.61646 -37.968792 -17.69516 -28.686863 9.783908 10.195743 22.633297 4.5292783 -20.232996 10.51387 -12.158583 6.761089 29.975988 56.767883 1.9510384 -17.033098 36.099846 3.2028975 0.83731014 -37.705013 14.063264 -4.158236 0.7874813 -11.438975 -0.9514231 -4.8794985 26.094543 -8.271933 69.22272 24.538597 -10.207169 31.328161 5.497794 45.3758 4.028507 -9.774571 36.58389 -12.73108 -8.601746 15.099498 -26.866066 5.650626 25.999578 -20.726198 -3.60002 19.641966 13.453703 -1.7593788 -22.451532 0.19762807 17.365084 -32.659866 12.729143 0.07280472 -19.506054 -52.15826 39.269848 -0.9137289 11.400039 -32.97864 -24.014116 -14.846588 11.291517 21.575247 -11.743582 30.435457 10.7794 31.582872 -10.35845 -1.9397839 -4.871183 -3.9758348 10.238346 -5.407913 -9.988105 24.781162 8.931467 -2.6152623 -11.622065 33.691048 -4.4111834 -45.557095 -5.653529 30.612457 12.862845 -7.622652 9.126037 4.0444546 16.49583 -23.47594 17.132538 12.398464 -6.9408164 51.165077 -30.96997 -18.898634 18.223703 34.402164 25.994974 27.079134 14.402468 -41.674442 -11.481483 21.903208 -62.279793 50.760372 31.449352 -41.465195 25.068296 0.071204424 14.661086 -44.12427 53.073814 72.71148 12.371584 14.995044 -10.309221 55.64197 43.07116 -28.031834 -2.3163798 12.297953 17.321444 71.32001 -31.55706 -24.923336 53.29865 -38.92499 6.8722405 25.384974 16.36737 -33.64663 13.165548 1.9910148 20.574236 63.369526 36.55779 62.462234 -15.339862 -58.741684 0.3306965 -28.621891 -2.0849533 17.744728 -8.586819 92.75869 21.07581 -35.472767 1.0149864 23.950459 35.1929 27.773191 -11.011293 -12.974711 4.3140526 47.729183 45.784027 -13.610686 -7.930403 -35.441196 3.110286 -35.87584 4.8196964 6.3546867 -9.810589 10.709419 -22.698847 15.561371 -0.0577162 22.913692 20.883543 8.4885435 20.919836 4.150683 25.134338 12.265305 4.8001366 8.2210455 7.0874534 4.423293 -1.617879 20.487638 45.778866 20.448954 -4.166345 -5.964531 -0.8980309 -0.9329537 26.879187 11.300708 -8.22858 -25.63458 -13.180121 -13.947131 26.23359 -8.373096 0.16956136 18.45321 -17.94257 -6.0932765 -2.5627258 -1.6909487 35.26785 -19.914558 -31.485184 -31.017437 15.853776 11.167933 18.877262 1.2780027 9.8347 8.497728 3.45537 -2.6542945 1.5110759 35.224518 0.2598803 -47.83356 -24.910538 -9.322111 -4.7252793 -2.4199882 -7.8451056 31.999014 5.644224 1.4394621 -22.03115 -10.459869 -5.982347 16.251087 11.231432 -20.778194 20.629105 21.552868 23.826033 2.7536342 -47.824043 -19.480434 14.295621 -23.924984 -22.663805 10.99077 -2.968322 8.370996 -14.48684 24.640203 15.918837 34.118965 -11.148176 5.423567 3.2564838 -2.2814038 2.668572 52.68808 49.51984 -6.476625 -22.927275 21.610598 20.082172 0.51552594 -7.148208 8.361969 3.0698652 34.91359 -29.470032 -24.190405 -9.860604 41.555264 10.458742 18.050583 -24.084667 61.574 -9.576993 11.016614 -53.403866 -9.934522 -15.860906 30.660772 15.021846
|
91,828,303
|
(7Z)-3-oxohexadecenoyl-CoA(4-) is a 3-oxo-fatty acyl CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (7Z)-3-oxohexadecenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (7Z)-3-oxohexadecenoyl-CoA.
|
9.535122 21.042324 7.8208656 -11.064197 6.775379 -25.592836 -5.658148 18.558 2.2473867 15.934299 20.150824 -16.681824 0.06973255 5.4519625 5.059414 -13.072162 5.9780574 2.6353302 -34.66242 11.267985 -22.525938 -20.376366 -18.030634 -22.60482 -17.750526 11.498997 5.1603475 22.152945 -11.120413 -18.557545 -1.5281484 -5.8560886 1.6671838 17.914162 22.632723 11.659941 2.1559482 25.653069 -1.1076035 9.649885 -14.064077 -5.3543153 -3.7664292 -9.105684 -22.048342 2.6311212 7.364267 0.70362604 -5.207114 9.840592 26.00928 1.0323846 17.158783 13.546413 20.211298 -9.178466 3.1791005 -2.9863896 -8.369464 -13.28231 5.32207 -16.787764 8.464877 18.760992 -0.19668187 -0.21832721 7.7574406 0.94277394 8.044775 -0.50436556 1.8324153 6.646497 -21.821255 9.373618 -3.0542407 2.8042436 -19.960833 10.189898 7.8335476 6.648013 -11.491071 -12.048292 -1.0910584 11.623486 3.8231218 -2.755623 12.758875 9.809732 21.134647 -12.100769 -2.881668 3.0003066 10.405451 2.631255 -8.407108 -0.20030522 15.886302 -2.1772034 7.851732 6.439531 11.959022 10.143105 -13.382859 -2.3059182 -8.0392 -0.57839376 1.1608777 -2.8465097 10.585549 26.022865 -20.67482 -2.4315774 -17.685389 -3.4326744 15.209671 0.87449396 -4.157202 2.6864114 16.697752 17.964798 26.065346 -2.1247106 -25.373201 -1.378052 14.374473 -32.10933 32.21934 21.991673 -2.3915305 24.857265 18.936996 -4.634913 -19.480934 20.469868 28.117914 0.27608863 10.022668 0.612071 33.387623 16.25761 -3.3264484 -5.485582 4.0437913 19.339684 31.268032 -30.600859 -6.5887566 31.017466 -26.014002 2.9802556 15.012705 1.4633648 -26.396782 2.4137058 -7.5960097 6.4871387 19.762768 24.714201 30.154295 -11.721264 -19.935497 5.112107 -22.011732 -14.763859 13.587916 -12.029816 28.021734 17.087831 -21.367594 3.141552 8.802997 16.591303 10.79747 -5.701135 0.470581 -6.6282935 30.272118 12.358505 -4.6862926 -11.917145 3.1219816 0.4131213 -9.918684 -2.7038608 15.608619 2.9328349 -5.4266243 -2.7609143 5.6835914 4.2920513 15.428909 19.85996 1.454669 -3.6531632 -7.8984804 5.6502476 4.678183 0.23252618 -0.1178821 -0.94280154 -13.107223 -10.979166 12.879999 18.383453 3.5192695 -0.1602897 3.3350272 -2.9975162 13.77098 13.374727 -0.431665 2.8949852 3.4602273 -2.353421 0.6068884 8.958135 -7.0781727 4.0989885 17.45125 -2.1299524 -4.201089 -2.2504344 -12.595862 9.991533 -26.016844 -8.099111 -6.80782 -0.023142755 -2.662407 1.0603856 -0.23564371 13.859376 -8.257568 -9.736043 2.6774251 2.0439248 24.318926 -5.942328 -5.0802484 -5.4558115 7.0103917 -1.1156129 -0.3282041 -8.188842 13.595504 0.6025652 3.9445775 -6.4747934 -5.8643346 4.405139 18.142492 7.3964763 4.9217224 0.66426593 -1.5678375 5.876523 9.675906 -21.960505 -8.434786 -7.7591977 0.8281112 -12.17288 -3.6577237 -5.7183347 9.646781 -3.137484 6.57101 0.753843 13.973645 -8.471792 -3.1922843 4.5367336 15.821907 1.8050115 21.399942 11.100513 -2.5839014 -14.394022 3.9465942 0.9334799 -1.2577624 -5.453451 -10.530505 -0.91496056 17.51684 -5.27624 1.1573746 -9.628465 11.578554 -1.4521171 21.391174 2.1351137 16.928518 -6.641428 6.6159577 -19.223751 0.43523148 9.484274 7.5595493 10.490198
|
132,282,074
|
Oscr#20(1-) is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#20.
|
2.1887457 3.323765 1.8492231 -4.6891575 0.25297353 -7.6043377 -1.457617 3.5293405 0.89853513 3.5485077 2.2155862 -4.5976195 -3.0090692 1.0504749 -0.3204754 -1.9328424 1.4744647 0.80203974 -12.383039 3.0550537 -6.1131124 -8.570582 -4.1335382 -9.099403 -4.670087 5.7392125 0.9452649 7.942596 -2.4097831 -4.781642 0.23472139 -4.1370993 0.6923249 6.124413 9.630281 3.1010034 -4.1947565 11.951389 -2.5381916 4.495537 -6.2065105 -4.116377 1.1514097 -0.21718097 -5.894273 -0.4485295 -1.2616519 2.2206614 -0.46311393 9.067137 6.3209004 -0.4729114 6.718806 2.6415439 7.0116153 -2.838667 0.27348718 1.721572 -0.70835197 -1.151959 0.01882562 -7.153463 0.04026161 9.271294 1.9095932 -1.1821235 0.8148326 0.6131127 2.5184057 -4.816161 0.23845637 1.3327425 -6.554061 4.6598864 -1.4120939 -2.2739234 -5.901502 6.6134067 0.31378505 2.3544817 -8.128427 -4.754388 -0.5253252 3.9722703 3.210553 -1.9620861 3.4926968 2.5742583 8.400715 -4.315395 0.2648682 4.5730424 2.9855442 -0.16095091 -1.4492983 -1.5332291 2.9974122 -0.7603991 3.2405725 2.0480475 6.117687 1.421922 -6.080614 -1.8227608 -1.7039464 5.170156 -0.47374564 -1.1751775 1.9320519 7.7034135 -5.7288837 4.3076954 -2.7057693 -0.49935222 6.278301 -3.8735788 -0.6642785 2.729767 6.467998 6.7741895 9.413682 2.395827 -7.9466653 -2.2581825 3.4017162 -14.948843 8.672948 7.343255 -3.6948574 5.2463264 6.2923098 -3.937136 -7.3834214 6.98793 9.779112 0.950305 5.235187 1.1783342 11.892106 4.286714 -6.171948 0.9016751 0.11153294 4.7081146 11.845342 -9.7751875 -5.7723656 12.0893545 -8.217866 2.0100121 4.660518 2.1359053 -6.412368 1.1144125 -3.9412208 4.0109854 9.837567 8.709521 13.363967 -2.29286 -12.674907 1.6180885 -6.089284 -4.521781 4.6279736 -1.0719072 10.850124 8.786825 -6.682391 4.1854377 5.1218786 8.011372 0.8430677 -0.18971264 -1.9432062 -1.1383649 11.491207 6.803363 -7.0851426 -7.755877 -0.66765404 1.3556615 -6.5097737 1.4698417 4.5097165 1.1911668 -1.5408276 -1.7393051 3.3107982 5.5260844 4.8857102 10.059686 -0.97336227 0.6024207 -1.3005869 3.258918 1.0230078 4.892037 3.9292903 1.6840296 -4.968082 -0.46516463 4.7253013 7.541602 2.644635 -5.1162224 -0.32972914 0.364543 -0.6945862 3.1908655 -1.4709512 -1.9283468 -0.7132502 -7.2813816 -0.38907194 1.8988818 -4.5972447 -2.0085406 4.5680566 -3.119409 -2.000476 2.4351366 -3.624264 5.315936 -11.936483 -2.2328596 -5.2582626 1.0696872 -2.6399596 4.050302 0.2528712 1.4807398 -2.5386584 -2.1241565 -0.610618 0.9028273 10.924442 0.035592213 -5.692304 -1.5820332 -0.76399696 -2.439022 0.49712467 -1.4068996 5.1496015 1.8317432 2.3573034 -1.9038557 -2.6030514 1.7042445 5.7265844 0.4868983 -2.6024942 3.2216494 2.3361993 1.2334347 4.8536315 -9.217093 -5.5389643 -1.9408433 -2.0128987 -4.8611956 0.09014894 -2.7659407 3.4651337 -1.4043536 1.8822887 -3.7714095 7.1918273 -2.2580528 -4.00204 -1.1087571 3.30779 1.5338452 5.267983 9.210159 -1.7866148 -5.550579 3.5395088 -1.1829436 -3.2073894 -2.8160965 -0.8763586 -2.4214895 6.645579 -2.175937 -1.4537305 -2.2333844 7.5743704 3.4144187 6.0442195 -0.9116001 9.425365 -0.6904246 2.4761415 -9.442055 2.645264 -1.4892433 5.191607 4.978325
|
6,083
|
Adenosine 5'-monophosphate is a purine ribonucleoside 5'-monophosphate having adenine as the nucleobase. It has a role as an EC 3.1.3.11 (fructose-bisphosphatase) inhibitor, an EC 3.1.3.1 (alkaline phosphatase) inhibitor, an adenosine A1 receptor agonist, a nutraceutical, a micronutrient, a fundamental metabolite and a cofactor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate. It is a conjugate base of an adenosine 5'-monophosphate(1+). It is a conjugate acid of an adenosine 5'-monophosphate(2-).
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1.1607895 10.774635 0.8279971 -0.95901126 4.0742807 -14.46439 -4.4990335 6.94824 7.425982 5.469346 4.948151 -9.908083 -4.0977464 10.156435 4.659795 -1.5212047 2.869881 -2.1970265 -18.658627 6.9483247 -7.7768292 -7.066334 -12.384656 -3.1482117 -8.007555 1.0654864 -2.7267573 5.738109 0.807861 -7.008133 2.3893342 2.8388577 3.3445892 3.6689708 11.371697 0.16420381 1.0341845 6.994741 3.4621155 -4.3353596 -6.989517 2.301241 -2.8017492 -2.0926204 -6.6576505 -0.14885627 2.9481535 0.95540124 0.6773156 6.049411 7.5641685 -2.5555463 5.0968747 4.4493837 7.562717 -2.3014536 -1.5130787 -1.5541942 -5.015636 -5.634582 1.0544398 -4.441681 4.192899 4.3205194 -4.7986946 -0.041451894 0.79056907 1.8725432 0.85797435 1.7987403 -0.06329355 1.4079673 -8.078395 2.2402732 -0.5606586 1.4052031 -8.349626 7.805648 1.9996814 3.383446 -1.5262222 -4.421922 0.8550347 4.404627 -1.0528263 0.5143156 8.54311 1.5675511 5.743896 -6.773621 -2.4926114 -3.6910224 2.459567 -1.8122452 -2.522714 -1.0842974 5.84094 -0.5090205 0.38892278 -1.6432477 3.0159564 1.3309155 -8.772843 0.45840505 4.1058216 -1.3185029 4.2483954 0.24838701 2.8754163 7.049842 -6.282256 0.1245488 -1.6229796 -3.4311366 10.655153 -3.5917616 -0.2215819 1.3865453 10.005232 5.975199 8.948457 -1.1869391 -15.30502 0.08758265 6.91815 -8.403267 15.278664 5.693637 -3.5644636 7.6996813 2.4677794 3.0887237 -8.967992 9.969542 16.772184 2.2340043 5.0181336 -2.3587477 11.110359 9.988973 1.0465106 -1.9187078 3.7779715 6.319696 13.065997 -6.0076685 -4.5514364 13.18146 -12.435897 1.8262697 10.142403 0.018289596 -14.007436 0.33622918 -3.0420496 3.2159097 11.74551 8.373607 10.452189 -5.5308676 -4.524785 -0.7767849 -11.514789 -3.1926975 2.6031804 -7.45116 19.486946 4.124865 -3.5828366 -2.1534293 3.4684079 0.49514303 9.651313 -5.673785 2.0712168 -1.3019261 5.8683524 0.2243607 3.9916263 2.9645743 -2.7810385 -0.5356913 -1.3100975 -4.3691287 8.463438 -2.17251 0.37659353 -3.76336 -0.660625 -4.6481066 10.471919 0.9927801 0.37982973 -0.88607246 -3.1602957 3.516984 -1.9908314 -4.4143 -1.8519996 -1.7148709 0.71602666 -4.3340945 6.274441 7.5702777 3.3689086 2.7599933 0.84117836 -5.031852 5.914646 6.869521 2.6549935 3.5256395 -1.1536307 6.1853504 -0.8567998 7.853434 2.0209208 6.046732 2.8223004 -3.3959057 -1.7093691 -12.988418 -3.5043986 2.9929485 -4.792339 -7.363705 -2.4124594 -3.5589812 3.503182 -4.312788 -1.0147089 5.2821064 -0.16032538 0.76928645 -2.2685597 1.0388808 7.678283 -0.9054847 -2.0252004 -3.3537748 0.31437844 -5.237216 -4.3042006 -0.26380032 5.689679 -0.1761591 0.24146551 -4.747125 -0.62070316 -3.53987 4.599145 4.42669 2.7639663 0.4659416 1.2320141 6.97598 -1.6179166 -12.491497 -4.200241 -1.8220527 -4.8742633 -2.8174174 -0.050638318 3.379716 0.5476843 -2.8268209 2.4498603 1.763229 0.1826291 0.41733676 0.9730745 4.3297963 4.7106147 -2.5014913 12.598459 3.2591846 2.4271848 -5.9812937 -0.3446708 2.7173648 3.1491895 -5.1907606 -1.1615118 -0.17544806 3.4021714 -8.773225 -0.76916474 -5.321784 3.1249185 -3.7749975 3.6038902 -2.2741477 7.3862047 -3.6853073 1.2660584 -6.320897 -2.3969305 2.0502725 0.8509535 2.5991406
|
5,281,426
|
Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component.
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-1.4163566 1.9260094 -1.1756883 -1.5003934 0.7089912 -4.9186893 -3.541484 3.130012 -1.516688 1.420007 3.9162402 -4.813079 0.6705297 5.7659225 3.4764419 -1.5311141 2.217324 0.7495506 -6.4643126 2.3231702 -2.9443817 -3.0625615 0.5861589 -3.5923913 1.6761221 -0.6075833 -1.3481308 4.26747 -1.9611009 -2.3924806 -0.84945875 -1.4364455 2.5305855 1.789864 -0.20343775 2.4547734 1.2761048 1.2595944 0.30338365 -0.25314897 -0.85267097 1.3106617 0.93747026 -3.7242088 0.25915217 -1.310204 5.1918163 -1.8100328 0.07361107 3.4073265 3.880877 0.6600389 1.715713 2.036004 -1.6935439 0.24373513 -3.6332061 -3.759118 -2.0165007 0.44425026 -1.9844248 -0.82860625 -0.8148105 -0.2108384 -0.762832 0.3746699 0.2942915 0.90458465 -0.51658237 1.8654615 1.4218402 -0.16021913 0.40510023 1.395052 -1.6315784 -2.1010559 -3.5389419 5.619331 3.954085 3.68907 1.2981074 -2.6965623 1.1702111 -0.7046813 -0.23049691 -0.66577256 0.5526234 -0.9456174 4.7916727 -2.140705 -0.50090575 -4.5978127 -0.8937231 0.16366404 0.7946577 0.0762413 0.15004386 0.37168944 -3.7668984 0.06853981 -2.4548435 -3.4670029 -3.5555682 -1.4088515 2.7926748 1.208043 0.07131 -2.9075105 1.8264606 -0.5258709 -3.16206 -1.496829 -1.4292022 -0.4520851 4.482475 -2.2672374 1.4997745 -0.92473805 1.1820012 4.224458 1.7125521 0.0034972131 -3.149587 -2.3947945 4.7475686 -3.673004 1.959353 4.3684707 -1.2551323 1.1620531 2.2204795 1.1727834 -3.89262 0.11959783 5.031615 2.8829098 -1.2342418 -2.696426 0.602962 3.9259698 -0.95976293 -1.149804 -0.39560452 3.7533395 6.6538672 -2.7874677 -0.20994109 0.79852784 -4.180005 -0.42878416 5.644166 -2.6373289 -7.543877 1.4532667 -2.2990897 0.4818649 2.2216804 -0.10289566 -0.33571064 -4.825035 -0.09407308 -0.49240246 -1.4195663 -2.4195428 5.173843 -1.5403794 6.1306386 2.5475814 -1.9321744 -3.095308 0.29254246 0.74191034 3.842072 -1.0360281 1.6699481 -1.5158331 3.0659816 -0.7557838 -2.974203 1.814097 3.9831223 -0.969523 -4.9912314 -1.0435047 1.9408901 0.43463713 -4.048442 1.4868006 -0.87591624 0.42048413 4.51813 -1.5607318 -0.37412393 -0.096048996 -4.0542555 -1.2444391 2.6735492 -0.3141871 -1.8775941 -1.2911854 0.31341922 -5.9628067 0.96590966 2.2390084 -0.23979905 0.20238613 -0.17034137 -1.6785029 3.7143254 1.6952999 -0.9002435 3.6054351 0.7508876 0.5229224 2.387896 1.442215 -0.90853465 2.51462 -1.5782375 -2.4938445 1.0488244 -5.5811296 -4.518516 -2.8795846 -3.753687 0.121512175 4.389658 -1.4113411 0.972241 -2.9204402 2.3796418 6.255537 2.1165042 -1.3248758 -2.9348483 -0.5999689 -1.3108883 1.6596262 0.3681495 -1.9226395 0.65413857 -3.592108 -3.4716916 -0.14027062 0.40544814 -1.3185198 2.3196898 0.12044829 -3.3930013 1.2205402 1.243941 3.9072752 2.3126745 -0.26412752 -2.9646435 -0.14050159 2.1101015 -2.084345 -0.21115121 -4.8698134 -0.2805004 -2.2136433 -2.7832813 3.6688726 -4.511092 -0.64673483 -1.6689329 0.108552426 0.41466007 3.4933627 2.2197285 -1.6254576 -0.15707454 5.5876827 6.4323 -1.4593737 2.3819745 3.5408964 0.7791157 -0.3160988 -5.0133667 -4.343712 -2.513563 4.838122 2.3760262 -1.9277526 1.9682943 -0.5756598 4.48319 1.1308792 0.6757472 0.56709415 4.1762705 -1.4047818 1.2691293 -2.37082 1.2983696 -1.2289428 0.891017 2.0726078
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71,679,243
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Pyraziflumid is an aromatic amide obtained by formal condensation of the carboxy group of pyrazine-2-carboxylic acid with the amino function of 3',4'-difluoro[1,1'-biphenyl]-2-amine. It has a role as an antifungal agrochemical. It is a monocarboxylic acid amide, an aromatic amide, a member of pyrazines, a member of biphenyls, a difluorobenzene and an organofluorine pesticide.
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-3.1345932 8.270432 -5.544606 -2.6945765 4.304529 -6.9979677 -13.060182 2.7773635 -4.757227 4.109636 7.3794217 -5.902935 -1.4549323 9.615422 0.57547706 -1.2154012 6.269593 -1.665626 -13.060868 8.386958 -12.184986 -1.6264082 1.0693219 -7.508346 -3.1891499 -2.2026768 0.7921246 5.1181006 2.2709398 -3.6023943 -2.2864952 2.9812691 5.387348 6.986018 -1.4926745 5.2887754 11.20915 2.177506 0.1908825 -1.9044796 -4.9023886 2.0873682 1.4315345 -4.981668 -6.224054 -5.564 9.635633 -7.522118 0.2475287 2.152815 8.579133 4.98723 6.120202 3.1874714 -4.0772877 1.849477 -0.19085823 -8.782187 -7.0563164 -2.8672085 3.2324722 1.0069181 1.0081156 -0.042139202 -2.291133 3.8010466 1.941955 1.0643 0.27786323 6.020955 -1.7360117 4.9463573 -1.817015 -0.15034693 -5.463731 -1.5067699 -2.0252705 6.281265 11.74671 5.8986044 6.518161 -4.14343 1.0006776 0.44747266 0.62370396 -4.1627336 1.5730644 -2.0135221 12.068419 -2.1979516 -9.104868 -14.073983 0.60745305 0.31306383 0.42355025 1.93826 2.7126315 -2.4015682 -8.524712 3.3929152 -0.15711294 -4.8528605 -2.7877333 -4.348575 1.6964004 4.1720214 0.37186533 -0.1157473 -0.091180585 4.337524 -5.8995166 -3.4786534 -2.3344145 -4.385907 3.0519283 -7.9420724 -0.67336893 4.418649 1.6987808 5.724186 6.233482 -7.396289 -8.630912 -2.171903 7.61976 -5.5595236 12.320225 8.368978 0.3581244 3.280394 8.887659 -1.5477333 -14.154945 6.9138274 11.8997135 6.7387714 -3.0152783 -9.529941 2.0544848 6.7811337 -0.15863217 1.4952675 2.2054863 9.172127 11.379382 -14.662188 -5.738781 4.6227374 -10.235118 3.177885 9.396021 -9.176978 -10.442385 6.0204473 -3.0693152 -4.738211 7.274243 3.5581892 0.04752908 -9.650326 0.40497673 -2.7742033 -6.0315056 -1.0439916 2.0029702 -6.9571056 15.312609 0.14873743 -3.3275895 -4.559811 -3.9522405 -5.540942 14.065647 -2.074014 10.225794 -9.103582 6.5741205 -1.8513453 -4.632398 2.8690636 13.813701 0.5441666 -3.4036548 -3.1983478 10.2176285 1.0921183 -11.340154 4.0649085 0.50756115 2.1356668 16.265524 -1.7337685 -1.343924 -8.13222 -5.1582685 -5.4379086 3.2709637 -2.690838 -2.7097397 2.2170517 4.8847423 -7.344384 1.6007463 3.4562793 -2.3408349 5.2586746 -2.9597719 -3.8894942 10.478161 4.641133 -3.6555724 11.172345 4.788367 7.6595225 11.436705 5.207365 -5.5960026 4.7005625 -8.389404 -2.7045195 6.421572 -12.908804 -10.939305 -6.817588 -8.990917 1.1000547 8.125635 -3.4349065 4.9734516 -4.5955076 2.4266472 16.95913 3.7001147 -5.217618 -2.0485866 5.037269 -4.357744 4.093504 4.2100983 -0.95837045 1.5963396 -6.396009 -7.3137884 7.546253 0.5846132 -3.5265038 9.482114 3.2526584 -9.615588 0.67527634 4.4917464 9.692658 11.662699 -2.8181102 -10.568082 1.3075578 5.9769707 -8.950142 3.0297763 -8.479932 -3.9823892 -1.0532812 -6.4756784 6.180289 -10.235378 -4.0033317 -1.8403478 0.8605268 1.3878511 4.2286024 5.2329626 0.016636714 6.624638 9.859093 18.911287 -8.450717 4.3284497 4.505068 -1.2393262 -1.324722 -11.188753 -5.308729 -7.5345774 9.985389 5.0622454 -3.1722806 1.4516091 -6.848841 1.3455595 -1.1911794 5.47179 2.9953027 8.628288 -4.932792 4.280608 -10.193462 2.332564 7.8235836 1.0339459 6.0714345
|
56,927,688
|
Ferrienterobactin is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).
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-3.606521 5.5590634 -7.145869 -4.1925883 -4.170562 -9.959526 -6.286879 7.801957 -0.21616858 5.327608 11.376306 -11.2437105 3.7127075 11.397969 7.980005 -1.0931908 9.79562 1.3785937 -22.948227 10.409194 -7.760398 -12.778941 -6.783523 -11.03856 -2.083739 -2.6167083 -1.4509243 17.961205 -1.3679001 -8.080038 1.8307899 -9.40644 9.120558 10.51987 5.8524327 6.6302757 4.748496 4.3586063 0.08714154 -0.15202877 -10.829291 3.2240508 3.6513944 -7.6489477 -3.154052 -6.627971 15.83599 -6.4381213 -4.582701 12.770418 15.59962 -1.429187 7.966 8.467557 -1.0472958 4.1954603 -10.899343 -5.3982086 -6.1747823 -0.3713225 -1.937348 -5.464936 -2.766434 7.587031 -3.9263577 3.0509152 6.7588005 5.4265447 0.7319596 7.0520306 0.4083863 0.499307 -3.853609 1.9987901 -1.8930256 -7.344025 -13.481126 17.016104 13.771895 13.397046 -1.8076708 -9.048209 3.9000726 4.7274184 -2.0390587 -8.085247 1.9990624 -8.286471 19.57925 -4.9061203 -1.5814043 -11.058279 -2.422925 1.5799828 -5.475378 5.1146016 5.471047 -2.3514574 -11.225893 -4.159872 3.046076 -11.653774 -17.819593 -8.018765 14.846842 2.3357456 -2.5913544 -6.6173296 1.7657362 -0.043086644 -6.02952 -4.179654 -4.7454176 -0.48659563 15.36649 -4.9433026 1.6553627 -1.0709461 7.884476 11.2457 2.8189423 0.26281407 -12.822681 -5.945901 13.471851 -15.2449875 11.485977 12.119553 -4.7766356 4.702266 7.355486 1.2009121 -17.92873 3.4211183 18.032164 9.121166 3.1273546 -8.270693 9.44175 11.594478 -1.173281 -1.3714755 -2.3473651 11.150596 14.820314 -11.538023 -4.5006804 5.3491273 -12.546236 -1.5267992 12.969571 -6.850393 -25.630894 4.3377867 -3.507175 3.2991889 16.94829 0.23297513 -1.3803929 -13.080411 -8.831354 0.12546627 -6.186743 -4.350349 9.48369 -10.892506 26.88762 11.478566 -10.282309 -13.000267 -1.9967822 1.9199702 14.159653 -2.344053 0.8971373 -3.8067129 7.9789424 4.261829 -9.3341 3.4467993 6.2859387 -2.9935691 -17.395979 -3.6776807 6.236305 -1.1639609 -8.546088 5.088773 0.34364057 2.6561635 11.644041 1.9083631 2.0765731 0.4308746 -11.268532 0.88769525 11.235896 -1.1854079 0.6943654 -1.4779642 -1.6287287 -15.168432 7.5199995 15.030645 -0.23672858 -2.7122917 2.3459966 -3.7548196 9.923126 8.244458 0.36167952 8.468845 3.2915356 -3.6151533 9.556199 3.1704955 -4.899951 4.2126703 -1.2336625 -4.1852236 8.476944 -15.187356 -12.105161 0.11201465 -14.933444 -3.787481 8.727248 -2.0984707 -0.47872403 -6.5045257 6.7821116 12.221525 3.4120893 2.4103487 -3.0686738 2.8383267 -5.144453 2.8503487 -0.67141616 -3.9244628 -1.1326895 -14.559095 -11.137723 2.7789156 3.200897 -7.965514 6.584295 1.632979 -10.971428 0.94000345 7.616162 11.671109 7.1320996 5.853517 -9.129576 0.54433244 6.4597073 -14.5368185 0.7986061 -7.405185 -3.6522613 -8.6576185 -9.776699 3.3793514 -12.587449 -4.5696473 -1.7985346 2.5108736 7.323492 10.03939 6.291767 -4.8738227 1.972673 16.897434 17.929855 -11.025007 7.553044 9.86707 -1.6305144 -2.2970188 -17.354832 -12.745235 -9.807125 12.325598 12.512696 -13.229147 -0.43599388 -0.6919614 11.062366 1.926927 5.8365126 -1.9808003 14.815462 -5.791786 4.0615373 -13.483733 6.651571 -6.3974 2.79314 7.8541703
|
12,133,279
|
17beta-hydroxy-5beta-androst-1-en-3-one is a 3-oxo Delta(1)-steroid with 5beta-configuration formed from 17beta-hydroxyandrosta-1,4-dien-3-one by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(1) steroid. It derives from a 5beta-androstane.
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5.987285 4.4699426 -2.4339468 -1.1350838 -3.0300584 -5.528142 -5.574413 -1.1594769 2.3427367 8.099908 6.1878753 -4.855745 -2.3775547 9.841192 2.6119258 0.58268636 10.544393 -1.5983735 -8.295852 5.540266 -5.7577863 -8.208765 -6.967803 0.9146502 -6.614343 1.6095036 0.063601315 12.697978 0.35283458 -5.127108 0.7851283 2.276464 -0.5866989 4.98699 8.835545 -1.0817556 -1.1617948 4.305076 -4.024465 -1.3846323 -4.5665226 2.9081643 10.4137125 -2.021704 0.1606233 -2.8751717 3.2999852 -2.7265384 -2.694913 4.8112197 5.727454 -4.014853 5.360735 -1.2329624 1.2912664 7.1874223 0.36937138 5.0325375 -2.1869934 0.13929087 7.502428 -5.491384 -3.3953445 7.2738967 -3.276107 -3.2048604 2.0804982 5.0643535 1.7074306 -3.2685678 -5.3542433 2.1008842 -4.358268 0.037399277 5.296143 -5.9430385 -1.4235222 7.855114 3.6458654 3.890173 -1.9835007 -2.340007 -1.5559688 7.0014315 2.326694 -7.344353 4.4782863 -4.2002163 9.448316 -4.8477864 5.4237423 -2.2557569 -2.9177833 1.4546299 -2.274733 4.677212 -1.9198759 0.8533805 -4.5125675 -2.2766964 -0.6571434 -8.622043 -8.082366 0.596575 7.3689013 4.138933 -6.11888 -7.863145 -5.7110486 7.3201056 -8.593072 1.8209827 6.370571 0.6310688 7.40602 -5.0100484 0.2017143 -1.2664396 4.9052877 6.0970354 2.8148367 1.9557716 -3.862336 -2.9222968 7.786435 -9.103346 7.9688816 3.5271502 -4.866677 8.328522 3.1138883 1.9865417 -7.7682385 1.4084066 8.025328 2.9693513 6.1886883 3.4431636 4.5799704 7.073345 -4.849772 0.18627664 0.9641479 3.963939 0.37902638 -2.0406127 -5.49447 4.119307 -3.4949245 0.078744486 -1.9926826 -2.729377 -4.9799805 1.8561083 3.181647 -2.0477586 4.729934 2.5518105 4.423544 -3.1268158 -5.319169 1.2383126 -6.5901937 -3.1492903 -9.1440325 -2.6669683 8.229662 1.2987685 -5.0692997 -3.3011713 -0.9320633 3.6269906 1.9721482 0.57392204 -1.3450115 -2.7571146 -0.62614465 6.2898154 -1.9487689 4.3738055 -1.4641256 6.1970835 -6.9750047 -1.1867976 5.1176515 -0.1439785 -3.0442758 0.3319689 2.4800234 2.853708 6.794984 5.121552 4.2605624 -5.572993 1.7644963 2.2570643 6.6211667 0.6765745 1.645738 3.2260551 3.4103808 -1.2106533 4.4792404 5.641434 4.9876328 6.0733476 2.546903 -0.92317486 1.1876509 5.4382315 -1.1112787 0.73433673 -4.096715 -5.4529347 2.6905546 2.381264 0.24413541 -3.6475484 -2.358154 -0.08227747 5.1189528 -7.198394 -2.6921165 -0.48652864 2.5995839 -6.3709583 -2.0251808 -0.30207187 0.8523972 4.4033895 -0.44985765 0.32954198 5.2170835 -1.0330794 0.34968865 3.3958023 2.8770711 1.2165436 -0.37026805 -8.248335 -5.108976 -2.1533484 -4.4244046 2.4564834 -5.9047604 -1.5722653 -0.35776433 4.7681074 -2.0159807 -5.2327704 1.7989836 1.5012453 -2.0962114 3.1301298 -0.12338622 7.225294 5.1717567 -2.7799766 1.0381968 1.2194562 -5.858698 1.955653 -4.5573516 0.77624196 -5.8478055 -5.0029 0.73328143 -3.5743384 4.046909 -0.26633245 -1.0606725 -1.1924415 -4.79734 5.2708197 7.509441 -1.868375 -1.5109658 -1.3333316 -1.7302055 -6.6744695 -8.062038 -4.6070776 0.8180265 2.4829628 0.11960301 -6.513322 -10.48551 -1.086942 8.878956 3.9859548 0.4928564 -2.0193028 11.303102 0.57303923 -2.8971639 -8.134959 3.239413 -3.3293183 1.148853 5.393681
|
20,170
|
Biebrich scarlet is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).
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-4.814684 4.2638593 -9.40731 -2.2438602 1.3058048 -15.362943 -13.434932 3.9524221 -9.543735 10.932646 14.556366 -16.446411 1.1292378 12.224106 11.6879 -3.8582819 2.7572052 -0.9469288 -23.02864 7.2471857 -11.874212 -2.6244698 3.363367 -8.430563 2.8112347 -5.0641847 -2.3142767 10.065278 -10.044027 -9.897132 -7.5173793 -1.0310769 2.8930962 6.7132974 -4.7500343 8.219566 -0.6913987 4.09035 1.1621782 0.6984417 -5.0093994 3.0435357 -0.45583642 -0.7905522 -3.8128343 -2.9105287 17.790554 -10.8076725 -8.886691 7.725592 11.362549 4.3175793 7.555526 7.278407 -1.1126351 1.8140152 -14.750546 -4.801957 -9.701931 -1.2455767 6.3624825 -1.0264156 -1.7799914 -3.4651961 -6.2389364 4.4471736 2.2570598 4.571305 -3.440013 5.247762 5.7021956 -2.9495506 -4.519787 2.724404 -5.6970396 -7.25302 -10.060965 8.818136 17.681364 17.316162 5.8953805 -11.818341 -4.4064813 4.0385594 -5.669644 -2.7255661 -1.731493 1.8707138 12.31757 -0.55665255 0.73356885 -10.720301 -8.888251 2.5837483 2.223352 5.117869 10.005745 -6.6911263 -10.280597 3.902141 -10.206415 -2.6574626 -12.537496 -1.1084923 9.918887 -1.9688839 0.17017192 -9.081716 5.568327 1.8720016 -17.687395 0.35514012 -5.70142 -6.12701 11.661661 -2.050504 8.020597 -0.3902474 -3.2028887 13.540493 6.496131 -6.3829727 -9.64055 -10.205894 15.156873 -4.5178595 6.7443237 10.129863 2.989614 6.421565 6.825213 -1.1831701 -7.349298 2.3258314 3.553444 -0.8004494 -0.80958045 -16.70264 0.30796802 7.7423506 -9.384047 -2.7342355 1.0005819 2.5744636 22.395658 -3.835019 -7.1416626 5.1636705 -9.481633 -1.7372143 17.97334 -13.863029 -12.357106 -2.696969 -2.257351 0.53553504 6.3279943 -1.6196713 -0.98399806 -5.8533154 0.55874574 -1.6638837 -9.540515 1.5679903 13.455813 -5.9650946 16.2141 4.591501 -7.190365 -9.843955 5.0427947 -0.3076639 11.628302 -1.3517176 6.4111075 -0.764127 13.987972 2.0980353 -10.635934 -2.1103976 11.756658 5.1542716 -8.669239 -5.146906 4.427 4.8848147 -11.896159 6.213847 -0.67170334 -1.2561901 16.54268 0.8998991 3.9447649 -0.16886775 -14.38504 -5.1332917 8.553088 0.41681302 -3.1701226 -6.7049513 -1.9561081 -26.044416 7.0259347 8.125627 4.721753 5.037488 1.5482843 -3.002729 16.800854 8.450388 -10.079394 16.535465 2.6192431 6.705296 9.200075 3.4372983 -1.822164 5.9924054 -4.4587235 -7.3859954 -0.5879563 -19.71095 -9.911552 -4.6666102 -10.2739105 -1.4316684 15.943398 -4.6053443 6.9368873 -5.9368105 5.6680675 19.511623 1.9079031 0.8712133 -6.0213313 2.1788955 -5.932648 0.080982015 0.90289533 -4.111017 4.258842 -14.118762 -5.328975 2.100533 -3.645077 -2.3370302 13.283723 -3.363885 -4.807409 8.039598 -0.96955585 12.662593 9.4760275 -0.5600828 -13.359819 0.9753213 2.9689364 -7.8888535 3.7891235 -8.745719 3.023251 -7.982273 -4.891449 7.5137577 -12.709283 -3.4655895 -5.8066783 7.6866016 0.017434217 12.104246 3.8277962 -4.625375 1.5842768 23.01043 18.584206 -9.6395035 9.2548275 10.626433 6.7896943 -1.026376 -14.24565 -17.803541 -9.545774 12.091586 15.981249 -10.552082 14.826205 -2.503262 9.063376 1.8883204 7.324562 -2.041663 13.614675 -4.750204 3.3086782 -4.8200836 1.102866 5.746518 9.503943 5.349796
|
129,236
|
N-(2-aminoethyl)-5-chloroisoquinoline-8-sulfonamide is a member of the class of isoquinolines that is isoquinoline-8-sulfonamide which is substituted by chlorine at position 5 and in which the sulfonamide nitrogen is substituted by a 2-aminoethyl group. It is an inhibitor of casein kinase I. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a sulfonamide, a member of isoquinolines, an organochlorine compound and a primary amino compound.
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-2.9164748 3.2749355 -3.434472 -2.082253 4.9047065 -6.2928476 -7.513386 4.2522993 -2.2974596 1.7722077 5.2109427 -5.049292 -0.9077859 3.8327384 2.8771956 -1.9534062 0.5591272 0.30251077 -9.899315 3.4053597 -7.021985 -2.3400908 -0.05359415 -5.217666 0.95849264 0.42173657 -0.60197103 5.114033 -3.805777 -3.514014 -1.9862795 -1.8513479 3.7869349 4.8670053 -1.0525504 4.473699 1.0672636 3.7566915 0.6252759 0.21440512 -2.1842892 -0.44281712 1.3176777 -1.2457887 -4.268282 -1.416804 6.5322895 -3.5370307 -1.8739727 3.9809864 2.3141406 1.9372363 5.664462 3.4903736 -1.5500734 0.96633637 -2.834025 -1.966397 -4.8604302 -3.351477 0.83890915 1.4546489 2.4302917 0.9845587 -4.010684 1.6355755 0.76508677 2.5445337 -1.1354225 2.7062976 0.7967944 2.3107772 -1.3390054 -0.115215145 -2.5996666 -0.64509684 -3.7477834 5.127182 7.496396 8.266799 1.2325789 -2.881418 -0.4875284 1.5633138 -1.3790011 -0.42303646 -0.8906717 1.0417335 7.404042 -0.6691114 -2.261366 -4.022674 -2.25968 2.5602195 -0.40880224 1.0614215 0.60673827 -0.26003134 -4.893074 2.667516 -3.0912006 0.33582255 -5.16551 -1.0105817 2.571252 -0.6716781 0.17024392 -3.4091527 1.4655237 2.5119152 -6.4692388 -3.4993148 -3.1739273 -3.38644 4.9474344 -2.6831832 3.732943 3.0246973 -0.3722368 7.3894224 3.5070212 -2.8331385 -6.8476777 -2.2834845 5.8669877 -4.0187325 6.249192 2.7742484 1.4237878 3.1026263 5.6914334 -0.8452501 -4.342989 4.385006 5.6958413 1.325678 -0.79138166 -5.351209 3.2014818 5.182785 -1.6527374 -0.9332596 0.9371777 2.7072136 7.3490314 -6.544394 -3.6034472 4.7113976 -7.854501 0.06988579 8.50523 -3.1827505 -4.465957 0.00095352344 -1.696953 -0.045366123 5.485167 -0.16607761 1.2059073 -5.0886283 -0.1762874 -0.9282793 -6.837706 -1.9037776 4.3798504 -5.271853 8.196665 2.4691346 -4.1709423 -2.7117324 -0.28910637 -1.1155806 6.3123746 -1.94654 2.4200575 -3.1003354 4.8820243 0.045107767 -5.29287 -3.0169616 5.291643 1.4418938 -3.0462132 -2.0659106 6.095523 2.464765 -3.848993 2.1891806 -0.9890463 0.1959756 10.495823 1.4228443 0.20649302 -0.6935676 -4.1047792 -2.6007867 2.395002 -0.64415056 -1.3465585 -3.1120055 0.656141 -10.752802 3.9390016 3.5599322 0.120597705 4.1428695 -0.48390886 0.8403373 6.064175 3.5914438 -3.6018257 6.1190047 2.1851606 2.6463735 3.9925385 2.2865825 -2.826097 -0.0073995516 -3.8199599 -0.98618954 1.5153247 -7.1892076 -6.189508 -1.7486883 -4.396967 -1.6843255 3.5781555 -2.8520093 3.0157154 -1.9105076 -0.40419406 7.7185473 0.46671948 -0.8681275 -1.1240493 3.2250342 1.8111613 1.1164263 0.28022793 1.7344978 0.98537034 -4.4188657 -1.9542019 1.601517 -0.3094783 -0.82720983 7.145993 -0.123462126 -4.237988 0.85711306 2.7267134 3.5512173 4.3314257 -1.522831 -6.2263656 -1.1080692 3.7507956 -4.450454 1.3058915 -4.8669086 1.5070152 -2.2288935 -2.5990303 4.2504153 -2.5821497 -2.5895865 -1.3923206 1.9483057 2.261628 3.9999514 1.7683902 -1.5612311 2.5529497 7.450987 10.253817 -4.298167 1.8254094 2.180063 -0.0021885931 -0.5129775 -5.554265 -7.072629 -3.100205 5.1522026 6.327388 -3.8429132 5.2273335 -0.7990732 3.447984 -2.0196648 5.9470916 0.83082384 4.436235 -3.0236795 2.1343682 -2.5412269 0.92260796 3.0509806 1.5333085 2.5094314
|
20,056,867
|
CDP(3-) is a nucleoside 5'-diphosphate(3-) arising from deprotonation of the three triphosphate OH groups of cytidine 5'-diphosphate (CDP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a CDP.
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3.8182771 11.015075 1.0327859 -0.14514878 2.8219988 -15.175765 -2.192908 7.1883607 6.6907206 5.207323 6.8018446 -7.5854254 -4.9992313 8.278063 1.2253526 -4.826936 1.8699791 -0.91705537 -15.985426 6.809577 -7.8601456 -8.531365 -9.489707 -2.8539023 -8.069823 2.1867096 -2.1056113 5.601224 -2.2393322 -6.9940486 -1.3304639 -0.36745292 1.9009683 5.36895 10.846004 1.4739438 1.485391 5.5073256 0.21107808 -2.4679685 -6.9040394 3.8819857 -1.3265091 -3.0592198 -7.0463476 1.4467752 4.18812 0.35423544 -1.924851 2.9688363 11.050871 -2.5086484 5.8987913 3.4224381 8.530966 -2.6288772 -2.6211026 -2.8939376 -7.0567756 -3.716879 4.3057213 -4.3437877 2.8088346 3.618392 -2.3552644 0.6249267 2.814225 2.3961732 2.6722507 -2.5021966 1.9085506 3.7022517 -9.185223 2.9162805 -1.1147597 -0.3375777 -10.402072 6.7731133 1.8480564 2.3643327 -2.4085267 -8.216754 -1.396796 0.1122219 -1.3029345 -0.538386 9.001998 5.1986794 6.261141 -3.934781 -2.1005979 -2.907699 2.0995476 -0.27822572 -5.3004694 0.36268577 8.559514 -0.98811364 2.082621 -0.88634497 4.2895536 2.5133467 -9.029122 -0.9608132 1.3736169 -1.4501116 3.2372088 -2.1475775 3.7858229 7.9807534 -7.993019 -2.3652127 -2.0372596 -1.3504947 12.927854 -0.6101301 -0.7636598 -2.3006806 8.677847 4.557115 10.257173 -2.341947 -15.005219 -0.69585764 5.956547 -10.534393 13.705464 8.840056 -1.8371578 9.6263895 3.1604664 2.7710469 -9.201599 8.036139 15.255766 2.1889064 8.454518 0.08850516 9.777426 8.138479 1.0782002 -2.0039358 1.0539513 4.999066 15.345116 -4.889759 -1.8257892 14.590645 -8.863334 1.9020036 9.709278 1.4119501 -13.218559 -2.511411 -0.7228375 5.301022 10.831056 8.916773 9.275435 -5.158023 -5.8530827 0.2834323 -11.298343 -3.62488 3.6685648 -7.2843337 17.58365 4.132004 -8.400458 -1.2194744 6.001786 4.2569633 7.5143576 -4.514798 -0.15110677 -2.6537242 10.214874 3.4417098 6.1792626 1.8611673 -3.8192384 1.345132 -4.849206 -3.8656783 2.9535434 -2.6622863 1.369172 -3.6316276 2.2862406 -3.3051915 7.4583035 4.166337 2.0022051 1.2689284 -5.3639417 3.9059024 2.1182544 -2.8751755 -4.4385853 -0.8177713 -4.9998255 -6.079014 5.0942473 9.155984 5.541458 3.5386593 0.535452 -2.40772 6.795387 7.000174 0.8410904 0.71867675 -2.6800354 3.6597376 -3.1669703 4.335111 0.95298356 4.5576544 5.654454 -2.613045 -2.6045034 -10.419369 -3.5944793 2.9122362 -5.2864137 -7.730822 -3.4726384 -3.5826902 1.52053 -2.9650283 0.72142696 6.3172693 1.1470311 1.4116299 -2.4501412 -1.099084 9.057998 -2.6053152 -2.1904917 -3.7565167 2.7356575 -4.1986446 -3.5857825 -2.7751467 6.165385 -0.64250845 1.6376133 -2.3429885 0.57282174 -1.382481 4.7815413 3.7907157 1.9966838 1.6813846 2.2447636 7.832504 -0.92196625 -10.197403 -3.9430099 -1.1018654 -1.7173828 -1.1384832 -0.18142843 0.8358988 2.8972423 -3.7990565 0.9280249 1.636685 2.3259416 -0.21739386 0.52046216 4.5336843 6.110503 -3.1084142 12.39093 6.722786 3.93279 -8.582679 0.92944276 4.0128345 4.676959 -7.6117477 -4.783129 -0.22139016 5.3045177 -7.307706 -0.43159133 -6.33517 2.883212 -0.72030187 3.873926 -1.6194714 9.449369 -4.190188 3.0875754 -6.608125 -4.330455 2.0037193 2.3978949 4.823407
|
460,612
|
Melphalan is a phenylalanine derivative comprising L-phenylalanine having [bis(2-chloroethyl)amino group at the 4-position on the phenyl ring. It has a role as an antineoplastic agent, a carcinogenic agent, an alkylating agent, an immunosuppressive agent and a drug allergen. It is an organochlorine compound, a nitrogen mustard, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid.
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-1.2985975 4.7232847 -2.209455 -2.7967463 2.9757035 -4.6133204 -4.6714554 2.3838902 -7.284175 3.394255 5.9123974 -5.862475 0.51225746 0.941495 0.651129 -1.6095176 0.15442926 0.5506487 -8.831687 4.055918 -6.193646 -3.8678496 -2.533448 -7.1162376 -0.3310769 4.5606394 -1.7913808 4.4747744 -0.19513932 -5.540812 -1.3838303 -2.2927818 1.7500579 4.7216086 0.99745136 3.582423 -0.95066816 6.311691 1.3259437 2.361441 -3.9348516 -3.1671634 0.23682173 -3.3486574 -3.339273 0.36305597 2.9230492 -3.4388244 -3.2410655 2.7787828 3.6188378 0.45061806 2.9916327 3.4312234 2.610094 0.64781445 -1.1836511 -2.5526087 -3.7747405 -1.1260955 -2.9642055 -0.6620779 3.0697389 5.175199 -1.3349133 3.9816153 1.321179 -0.67960346 -0.76056904 2.032601 0.18781826 3.025229 -2.4053128 1.509398 -2.5821714 -0.4440604 1.2185203 2.8666556 5.6602826 3.995196 -1.2880536 -2.1410701 0.3432938 0.24905705 1.2651901 -2.431394 2.5452538 4.2381115 6.4710975 0.22223555 0.9649174 -0.36016357 -1.4645944 0.5758399 -2.5829787 2.3015206 -1.3666162 -0.47662026 -2.1245322 1.5935283 1.7050571 -0.9547559 -4.6394105 -3.0030632 -0.07806544 0.71318483 0.82534325 -1.3632253 -0.25805733 4.716242 -4.012741 -4.128306 -5.7978244 -2.8545449 1.8757167 -1.3829213 2.799558 4.230931 -1.1276413 5.088437 2.1484387 -1.4998323 -5.921782 -1.1898342 4.642998 -6.675707 5.7744684 6.285047 1.1705205 2.1274989 8.658531 -2.1582377 -6.74499 5.952478 5.851306 2.877318 -0.21150649 -2.5722065 5.958853 -1.6530725 -2.4805202 1.5432472 1.6117319 1.4879245 5.4078097 -7.497248 -1.2019479 3.829681 -4.948282 1.808841 4.7948694 -3.924604 -5.4216595 0.55795443 -2.1672304 -0.20347823 6.3781815 0.15145946 2.0171466 -2.6259584 -2.7667048 -0.312339 -4.92132 -4.318342 2.811354 -3.2603908 10.171002 4.8116465 -3.38324 1.3944733 0.19953334 0.42847645 4.26092 -0.0027311891 1.950812 -4.979283 8.357131 0.5580023 -9.692898 -4.764665 6.070179 0.5443322 -7.2990522 -0.4892861 5.1256275 2.948804 -5.1729975 3.417841 0.47280365 1.0188745 7.2056484 2.8707368 0.0064452887 -1.5044515 -2.8244655 -0.6027682 2.2449133 1.347557 -0.34272647 -1.3064755 -1.7605469 -7.4577193 0.9746354 0.7237766 2.7989535 -1.4186434 1.6352979 1.2463944 2.225385 2.5178034 -3.0414767 6.367713 5.452345 -1.6311765 5.580395 0.4542209 -5.327922 0.20606396 1.4737768 -0.78921354 0.16985357 -4.330432 -5.293767 1.8443133 -7.3217974 -0.41433883 1.9024103 -2.7031314 -0.08747642 -0.85399926 2.277251 5.2539887 -1.3612058 -1.9368532 0.51065564 3.755511 0.9335197 -0.3972004 -0.6402008 2.3404691 0.3952115 -1.3427044 -1.0218 1.7333596 -2.0969868 -4.4070477 3.2523577 -0.014842302 -5.3217273 2.3931653 3.8380287 2.856983 1.9021991 2.003982 -4.361198 -2.6150074 4.691498 -3.3255813 0.44551647 -3.2041821 2.2430398 -1.734446 -0.29053825 1.6761668 -0.30778646 0.16705799 1.7607169 -0.5998244 3.772898 1.5515705 -1.7128226 -0.6564404 3.2773626 3.848019 10.255454 -3.0993123 -1.3582135 1.5121474 -0.3854898 -1.9049766 -7.0297685 -6.7257833 -2.1044135 3.336322 4.1364098 0.2961133 5.236776 -1.6433556 2.5688822 -0.23015773 3.8630974 1.276122 4.064183 -3.6385534 3.228163 -3.1167033 4.060984 4.094973 3.2279654 2.2275255
|
22,772
|
Methylene bis(thiocyanate) is a member of the class of thiocyanates that is methane in which two of the hycrogens have been replaced by thiocyanato groups. Used as a biocide for the control of various pathogens and algae in industrial water systems and as a fungicide for the control of surface moulds and sapstain fungi on wood. It has a role as a fungicide and an antibacterial agent.
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-0.29094607 0.14520097 -0.07821414 1.0980045 -0.46409005 0.9727877 -2.2507033 -1.8638971 -0.65818226 1.6820363 0.8406646 -0.2983116 2.2709227 -0.58522815 -0.7384312 -1.9743054 1.9006827 0.6650743 -5.0160275 2.1402035 2.0104644 1.703708 -1.9951968 -2.491444 -1.6439217 1.3943926 -0.57485366 2.4197323 -0.6912519 -3.557992 -0.5055212 -0.12889317 -0.3618937 3.3547866 3.5300171 -1.5258383 -0.71968687 1.4784899 2.3710897 -2.291687 -0.061583214 -1.5025814 0.14875615 0.4110116 -2.6398005 -1.2731146 1.8811003 -1.2430254 -1.3569546 -1.5080209 3.7412984 0.52173316 0.82018137 2.4260302 -0.9312758 -0.700681 0.911179 -0.7872929 -0.05346231 -1.7764378 -1.9101682 -2.1454408 -0.26207763 4.1174374 -0.36863363 1.5456372 0.46896657 -0.65502435 -1.913991 2.4014626 0.489092 1.4851053 -1.7832134 -0.6911446 -4.1588855 1.5129638 -1.2463326 -0.45756426 0.7755942 2.569648 -0.4284005 1.113392 -0.866788 5.2039275 -1.7128999 -1.5461967 0.2301948 -0.5247805 2.2490535 0.93799365 -1.7155472 -2.6738286 -0.7543109 0.47038358 0.73804694 -0.65318453 1.5522876 -1.8060515 -0.0038084763 1.9807593 2.6070511 1.8807968 0.9632258 1.2272258 -2.1342797 1.3043026 1.884342 1.1092073 -1.6490822 2.7459028 0.023104113 -0.026835363 -0.7326518 -1.4803191 -0.7245995 0.6619709 -0.5980575 0.9843292 0.93284845 1.5569352 0.637285 -2.5946991 0.88895714 0.16956653 0.79700905 -0.9390235 3.277359 0.2604562 0.27375844 1.3484658 1.5820537 -2.6615899 -1.1249713 1.7282767 1.4084536 -0.3466075 -0.44375694 -0.67205185 0.7484688 1.1674507 0.3821404 1.6082665 3.3811967 0.35220236 2.3964303 -1.5283144 -3.736316 2.6266537 -2.25626 -0.058013305 0.1114721 -1.0226064 0.42161164 1.3707657 0.47473103 0.90697277 -2.3325045 1.8617177 -1.2409238 0.61288697 -0.7800969 -0.018846452 0.35973543 1.3940921 0.072570674 -2.4237986 3.1509004 2.859246 0.29195088 -1.0659286 -2.514462 0.38125503 2.016207 -2.0623055 1.7638232 -1.6445227 3.1823134 -1.3445667 -2.675938 -1.4812986 0.6112889 0.30051428 1.9751041 -1.3190916 0.3973902 1.7009811 -2.8325222 -0.076181374 1.45191 0.8111724 3.404531 1.0995134 -2.06612 -1.5151111 -0.26832733 -0.27687493 -0.36424154 0.7647645 4.0650425 -0.57158726 1.5131282 -1.163376 1.3129406 0.04513356 -0.062377475 -1.5046481 -1.0584221 -1.1169962 0.8139561 -1.5357575 -1.1823062 3.3140543 1.0788586 -0.2373854 3.411837 2.6207314 -2.1504483 4.020859 2.2004516 2.0880702 1.7717458 -0.6130134 0.060006984 -1.0782835 -2.171914 2.2903395 -0.64765286 -1.7803121 0.42458642 2.2764082 0.6846944 3.5708613 -1.1609926 0.5591194 -0.973829 1.2863187 -0.37112385 0.8058865 -0.149667 -0.19788831 2.6635494 -3.04905 0.7499821 -0.4348557 -0.9633501 -0.23132579 2.6308558 -2.1730251 -2.6307275 1.0234505 -0.02540247 0.24979007 4.7712917 0.6676911 0.23231582 0.38198566 1.6599565 -3.733245 0.7103082 -1.592433 -0.53346497 0.3325699 -2.9248106 -2.9943755 1.6197177 -1.3490905 3.830029 1.3261032 2.9447246 -1.1341894 0.6742234 -1.1194739 1.951513 6.308873 4.025002 -1.2261881 1.1796596 3.5327344 -0.0075989515 -2.615415 -1.7614193 -3.30965 -4.6392093 0.48570538 1.6667548 1.2972075 -0.8500931 -0.9600301 0.49006778 1.7192662 3.0470145 2.1712503 2.2535312 -0.54192495 1.6386409 -2.4936078 -0.26648784 2.6134365 2.9904895 0.8165455
|
72,871
|
4-oxo-4-phenylbutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It derives from a butyric acid.
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-0.95380974 3.496823 -1.1836951 -2.55254 -0.52673733 -5.0281377 -2.7989988 3.0897639 -3.0847635 1.9909875 1.771414 -2.9442189 0.31694198 0.50542176 0.96251655 -2.7666357 2.174317 0.7620755 -4.2803173 2.1838849 -2.363525 -1.5206633 -0.4312862 -4.3629384 0.6068807 0.17012587 0.22338587 3.820461 -1.6657758 -4.3458943 -2.4091485 -2.5608382 1.7786998 2.6305077 -0.486256 3.1887474 1.8279182 2.8075936 0.22696425 3.0875928 -2.7204318 1.7883811 1.4656076 -2.0062373 -4.4531126 -0.6509166 2.5921245 -0.28046188 -1.9655894 2.0852773 3.9772737 0.8172667 2.0089152 2.8605924 -0.5713227 -1.0741743 -1.2950059 -3.3347733 -1.8545092 -0.11845049 0.6562616 -1.8334397 0.8057811 1.80646 -1.6684886 1.6018533 0.02646333 -0.11675367 0.74305815 1.5240769 0.8310983 3.2827425 -2.3106318 0.98702973 -1.3367044 -1.8443722 -2.6904318 1.7141653 1.5814332 3.4789984 0.46704388 -3.0498781 0.12934987 1.1159455 -0.7996899 -1.6564052 0.47395858 -0.18954758 3.1289206 -0.25556427 -0.646082 -1.5226779 0.786749 2.3788655 0.3183639 0.4881676 0.16082264 -1.014535 -3.7475543 -1.0807508 -1.4946003 -0.944873 -2.907523 -2.4994698 -0.2030406 0.65380573 -0.73020214 -2.6273386 0.96303254 1.3473436 -0.2373826 -2.3565211 -3.9944482 -1.0478894 1.7162595 -1.4724478 3.1207967 2.056143 -0.4299788 3.4226828 0.5549941 -0.5016621 -2.271427 -0.85606223 3.1666353 -3.3113813 2.64154 3.5961244 0.60993624 0.7573306 4.0522366 0.17745534 -4.060965 1.4534551 2.8072217 1.1378981 -2.0189717 -2.042059 3.3970592 2.3158185 -1.511684 0.21456678 -0.11167237 3.1749656 5.987976 -5.46993 -1.235597 1.5515456 -3.475838 1.9883612 4.5092583 -3.112867 -6.845999 1.0586921 -0.39851356 0.21061628 3.1684155 1.1446493 3.4215567 -3.9727244 -4.0470333 -0.070619896 -1.446468 -2.4369338 2.1449003 -2.3819711 6.163732 2.7171905 -3.4071376 -0.8724408 0.11526067 -0.49292934 3.373961 0.9910695 1.2428237 -1.8817208 4.4078426 1.508868 -4.3129787 -2.4954786 5.4344974 -0.98517174 -4.1385326 0.6085203 3.251107 1.8095747 -4.8552675 1.8632709 -1.1564596 1.735959 4.8117223 0.66943324 0.014731932 -1.9921993 -3.7162433 -1.003651 3.7217002 2.081206 0.13117576 -0.6846514 -2.6736312 -4.3563204 1.0685322 3.218606 -0.20737036 -0.60764647 1.9970329 -0.1936028 3.5300374 2.5282955 -0.12926121 3.8828895 1.0917711 -1.1963422 3.9603243 -0.5524571 -3.6406615 -0.4662355 2.20223 -1.5855193 1.0431656 -0.5646674 -4.53246 0.28318197 -5.926532 1.4993205 1.9704636 1.5690988 -1.125697 -0.4072763 1.5948644 3.8645086 -1.1722407 -1.8062482 -0.61712724 0.82510334 0.54401433 -0.28833827 -0.59317636 -1.0076061 -0.2561641 -1.1647798 -2.200797 0.50637096 -0.7424762 -3.2753804 1.7297825 0.17159343 -3.4297566 1.5736743 3.2913246 3.1272652 0.3491415 -0.9565476 -2.0720482 0.041629367 3.5597222 -1.8675063 -0.32538238 -3.919694 -0.16699544 -3.3540778 -2.2739794 0.5896826 -2.192507 -0.36611152 -0.59474075 -0.2056708 1.2027322 0.18750638 -0.35914013 -0.45674628 3.2067895 4.851341 4.302587 -0.4846636 -0.12450984 1.4800997 -1.5043004 -0.5795428 -4.395872 -1.731686 -0.80510813 1.5506487 1.895137 -1.0974935 2.5051382 -0.6039272 3.08558 -0.6468969 3.7767797 0.6383172 3.1656518 -1.3682195 0.746522 -3.0775497 1.7475742 -0.15374511 2.2983117 3.877508
|
91,666,361
|
2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose is a polyacyl alpha,alpha-trehalose derivative that is 2'-sulfo-alpha,alpha-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively. It has a role as a bacterial metabolite. It is a polyacyl alpha,alpha-trehalose derivative, a sulfoglycolipid and a trehalose sulfate. It is a conjugate acid of a 2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose(1-).
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2.857097 11.981419 5.6611705 -10.241847 3.9862149 -25.151783 -3.419026 10.012178 2.0393226 8.935235 8.804813 -17.532078 -6.144376 1.1545013 2.9182527 -11.270238 1.785373 2.9543371 -34.371 8.780897 -14.263796 -16.7367 -6.977984 -24.576065 -11.399622 12.279188 1.6730586 18.57117 -10.800856 -11.045676 2.1793528 -9.256653 0.4840648 17.730412 23.424376 8.273313 -13.478871 32.235165 -2.3445609 10.860063 -13.131053 -10.188559 -0.5125909 -0.9347383 -19.130007 -2.2208567 -4.2011147 10.065887 -1.8954233 28.824745 16.595232 4.163892 18.222458 11.01435 17.961403 -9.528498 -3.0356905 4.287152 -3.1128585 -6.3500085 0.20417434 -23.566418 0.067294724 24.790663 3.5419197 1.1082886 1.0744213 0.5358895 6.8421116 -8.369748 -0.51125693 -0.9677932 -12.798006 14.140251 -3.0210483 -6.165372 -16.582973 21.05851 1.6320304 6.4415174 -16.146448 -8.985924 -2.963774 13.820271 7.0540104 -2.1253285 10.156446 7.715186 25.416082 -12.850476 4.2881026 10.861432 6.7123017 1.0984914 0.83414364 -7.7201033 12.940357 0.4272476 9.065868 9.630512 12.818567 7.2190094 -19.925106 0.1485783 -7.7244678 13.563118 2.513132 0.1256676 7.6764727 18.02415 -15.159025 15.928397 -6.946553 -4.943101 13.255038 -7.4289246 -4.734633 10.857313 17.401249 23.176199 26.984325 8.973843 -21.661201 -7.0586963 11.726318 -38.439743 24.75148 20.075531 -5.7936344 16.46061 18.99049 -10.328806 -14.0538025 21.125 27.42584 0.8439657 14.7100315 1.6272694 30.59683 10.521714 -19.812077 2.4760869 2.3835168 9.075107 37.266273 -28.463861 -15.775427 29.988182 -22.222412 4.651052 14.276926 1.7167084 -14.90016 4.815848 -9.7331 12.794158 24.65129 24.41534 39.487534 -3.2709618 -30.674816 4.8154917 -17.300304 -10.335834 15.919002 0.07505266 33.06831 21.178333 -17.896385 11.088296 15.700594 24.057014 3.7467372 0.56974864 -7.429305 0.60349566 31.722303 19.47246 -22.288218 -22.485355 -6.1470394 6.9866447 -15.917929 2.8120596 13.190858 5.140384 -1.0623351 -4.9175544 12.278661 14.069496 9.232569 25.839458 -1.7099086 6.865224 -0.31308874 5.493932 5.09512 12.381805 9.007504 5.0871453 -12.295687 -6.025974 12.621755 18.407295 8.000705 -12.188909 -0.5019792 3.1498442 0.32992607 11.490574 -7.1841855 -4.796884 1.5853257 -19.360888 -2.8434827 4.545315 -13.43499 -4.345299 16.60537 -11.21643 -9.552624 7.9838333 -10.841733 15.609211 -31.352106 -5.3895307 -15.594117 5.0003495 -4.8210335 16.419771 1.4111826 7.497474 -6.112666 -5.6700788 -1.2550124 3.6264102 29.95936 0.5150037 -20.092463 -2.4581695 -4.903448 -7.0728545 5.3362694 -4.4425335 10.289587 7.408128 8.269236 -11.466527 -9.460232 9.034996 11.088167 1.144587 -8.43599 5.735979 6.3936815 2.585875 8.28584 -24.605633 -16.130936 -4.306092 -3.171521 -14.83297 3.1054847 -8.440686 10.582017 -6.5450473 4.6069965 -6.771555 18.786324 -4.768974 -7.6205697 -7.628466 3.2178576 7.694549 14.177572 27.1553 -8.4921055 -14.20705 19.219582 -3.833426 -10.100884 -5.538334 -4.887016 -2.0613165 23.075113 -1.9599321 0.7803237 -6.4928913 21.10311 12.151088 19.33017 -1.4079816 25.03925 -0.419624 9.433163 -23.270405 7.833447 -5.5457726 14.903648 12.209028
|
12,654
|
Simeton is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which one of the hydrogens of each amino group has been replaced by an ethyl group. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
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0.18024322 4.5615034 -1.2436296 -4.061812 1.9339317 1.2885829 -5.258546 1.9647212 -2.3238444 3.6458225 7.1685023 -4.9604335 1.2312251 6.413986 2.23467 -4.4307876 0.95735127 -0.3550158 -7.624043 2.4717832 -2.4795237 -2.5119088 -1.3892325 -3.3735895 -4.2802258 0.7066354 0.64265466 4.0432787 -1.1324905 -2.6496964 2.6768763 0.2500366 0.07299482 6.3828616 3.5292447 4.217945 0.15402982 2.7323318 2.8799825 -2.8531394 0.74905586 0.85448575 -3.4600215 -1.7872155 -1.6938177 -2.2642336 3.946589 -2.0528083 1.679628 5.321343 3.2061887 0.38923538 3.6381142 3.544394 2.247674 -0.2599474 0.5887304 -0.8284288 -3.261147 -1.6690823 0.89703375 -2.232215 1.680614 3.0822644 0.26404548 -2.6703315 1.2510861 0.8512119 -0.9078732 2.1432533 -0.020173565 -2.2449594 -6.1636395 0.5019513 -1.8366046 3.037062 -2.827165 3.5663035 3.1528335 2.8052375 -2.707163 -2.1373844 0.9115029 2.7229946 -0.07348205 0.23456347 -1.8963767 -0.55437016 5.4918756 -2.5272238 -2.9058783 -1.1308843 1.1597315 0.32440335 1.7918574 1.2632346 0.77894324 0.7573441 1.7320006 2.4372654 -0.32516354 -1.9929026 -3.4194977 -0.23185311 -0.30017328 0.77867985 0.6335631 -1.0440081 -0.23068313 4.033705 -5.798387 -1.8328993 -5.5722528 -2.6473138 4.4583855 -2.149841 1.4425443 4.0816803 1.4322667 4.946657 4.8759794 -1.4976239 -3.4813478 -0.46802214 6.439921 -4.009688 9.524293 2.2416375 -2.4222143 4.991231 4.034302 -0.73994434 -6.715314 4.119524 4.6756105 0.63867605 -1.0036825 -0.1829946 6.2810197 4.748378 -3.0502431 -3.7522535 -3.0959435 3.7786045 1.4386433 -4.183418 -3.7612286 3.8301084 -7.351542 0.9264155 3.1226332 0.26803094 -7.1029415 2.2566195 -1.7026328 -1.1943727 2.8031309 1.9207408 3.2470448 -4.993719 -2.7906559 -1.7540895 -6.1128364 -2.3619344 5.1697497 -2.3628898 3.7233975 4.677992 -1.7342396 -0.33217233 1.5612898 -1.0475762 3.4362416 -0.5137878 0.84059733 -0.8450494 3.2263577 2.627875 -1.3512112 -1.3341091 1.019454 -0.50823766 1.2979541 0.8863835 3.5465493 0.189365 -0.82263666 2.5001187 0.60501665 0.23864724 3.0604305 -0.53609926 -2.3179123 -1.4601613 0.27405718 -0.68680435 -2.4162471 -1.9547694 2.8641355 -0.8710229 2.410437 -3.3947515 1.3091825 3.7783072 -1.9181648 1.5368173 -1.3513206 0.6672523 4.7099686 0.9415326 -2.7890482 4.0699883 4.3297687 2.8436177 1.8397645 4.3415265 0.113339566 2.91368 -1.979207 0.2731786 1.4229178 -7.4540863 -4.4257874 0.86952144 -5.5915504 0.7770135 4.27681 -4.8665733 2.1596274 -0.90048385 -3.1659243 2.2437067 -0.494588 -4.6549125 0.5531415 3.7391565 3.0271637 -0.5444014 3.3581474 0.44175503 1.575504 -2.488566 0.3895095 -2.6020586 0.17607787 1.4152027 3.6973498 -0.35266104 0.51500565 1.6934545 1.6183296 0.93499774 5.982261 0.862935 -2.4490647 -0.7222317 2.590794 -2.5871444 0.04942488 -3.7790148 -0.1346402 -1.16027 -5.7388635 3.3960347 -0.8080603 1.9648238 -1.3611655 2.0860267 3.2931638 2.823067 -0.09981316 -0.6649818 3.4170742 2.0230124 6.2047796 -4.2730913 3.903656 -0.013309516 3.8293207 0.5145276 -2.216414 -2.3261037 0.9223736 3.5923214 4.7076983 0.23849975 2.1812763 -1.3575046 1.3543985 -3.5778475 1.4041259 0.34440416 3.0942667 -3.2825193 0.9277617 -3.5296733 0.1167883 2.726628 -2.786762 0.9705732
|
24,796,982
|
23-epivepaol is a limonoid that is the C-23 epimer of vepaol. It has been isolated from Azadirachta indica. It has a role as a metabolite and a plant metabolite. It is an acetate ester, an epoxide, a limonoid, a secondary alcohol, a tertiary alcohol and a methyl ester. It derives from a tiglic acid.
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5.826719 7.3693867 3.1686218 -6.938796 -13.120012 -18.190386 -8.684444 -6.1264977 10.88612 9.73032 13.850408 -4.767825 -2.0966427 12.990848 4.187511 -2.2306857 21.251087 -5.0539002 -26.40882 11.599088 1.6903573 -22.131056 -16.19609 -0.044350214 -17.130644 -4.6510296 0.19158185 20.628319 0.3772556 -11.213288 6.3382506 -4.983945 -1.8441617 14.38572 21.201069 -3.1914005 -5.318107 16.16574 0.37719896 -4.519481 -9.478329 14.537566 12.018711 -8.146826 0.3116317 -10.437083 -2.6621423 0.17003259 -3.0750272 12.770092 15.380183 -14.631339 8.543657 3.092728 10.4675665 14.332193 -10.352606 11.107298 -7.2760043 -3.1769927 11.299274 -11.301965 -7.7250705 30.557455 -9.78896 -3.537209 10.101399 6.7000575 9.137257 -5.032051 -9.128611 4.7543116 -17.561197 3.9165761 4.445853 -2.308387 -19.6228 21.595821 3.2976863 15.178528 -12.946428 -3.7282329 -2.4421432 16.243559 3.4626102 -13.22507 3.2107706 -6.437783 19.91854 -4.400253 2.5334358 3.8939018 -5.1515584 6.7436504 -9.165722 4.8674088 8.196723 4.5548716 -3.0663266 -9.19479 9.506752 -14.711512 -15.264913 -2.461265 12.414815 10.601262 -2.2951875 -22.235193 -6.2744856 15.813544 -7.2019415 6.1838627 1.51516 -3.3606308 21.280031 -8.509914 -3.2681015 2.5130713 13.140445 9.277073 3.6560366 5.019272 -6.600775 -3.3079095 15.088541 -29.519478 21.788872 6.819057 -6.666864 14.514541 -0.41817945 4.271061 -20.82911 19.602934 24.509033 7.456429 5.541844 3.8091407 22.015245 18.628016 -4.7425194 -1.5690219 -3.6828609 1.3854231 12.602456 -17.156414 -13.011134 13.142727 -10.965592 -3.8804896 -4.7604685 5.86269 -13.946992 6.3895855 6.8317814 4.690357 11.373972 11.440513 18.523296 -10.305816 -21.803614 1.4931915 -4.946729 -6.801101 -8.179295 -1.809414 33.01962 16.433857 -26.234167 -3.2214248 9.460731 18.695894 3.830266 3.9765136 -9.408195 -2.7916028 10.216366 17.091452 -3.2207787 0.100666806 -10.935004 3.9378493 -19.310099 1.1889012 3.2035103 -1.9951571 -13.387359 2.4088473 5.0959425 0.9661139 10.412207 6.020635 3.8461218 -3.225575 11.050549 0.7466171 18.820116 -2.4353497 6.0596695 8.617571 -0.38678086 5.7108784 4.1518884 20.221256 7.778985 1.0040017 12.872155 3.624017 7.434568 13.095139 1.3032216 -8.083949 -10.503357 -17.583532 1.1493796 7.859356 0.729042 -1.3663533 6.305565 7.2534885 4.60745 -6.392586 -5.1462903 7.374424 -6.8441687 -10.263292 -7.4221587 6.5717607 5.2149 10.646134 6.8216825 5.3450127 1.2783709 -0.9891602 1.6373203 6.3903337 3.6784227 -0.66926396 -17.686329 -13.927602 -3.2541173 3.2640395 -10.611835 1.1557574 -3.081291 -8.049987 -2.8427057 0.29574633 -10.587918 -11.552359 3.8130713 0.5435686 -6.633683 1.1663581 4.8532286 12.998146 -0.49508542 -10.134265 1.8981118 4.5769935 -13.238618 -4.2454863 -2.5463798 -1.388421 -1.955101 -7.3602424 0.52863795 2.4623032 9.566106 -5.372797 1.4733475 -8.612482 1.045015 14.062799 14.783172 3.019955 -0.6978262 3.1456015 -3.363349 0.43527028 -18.98523 -4.2884936 -6.4717693 8.603593 2.917657 -10.546551 -11.047698 -3.722638 14.407407 4.383737 14.001335 -6.51936 28.751616 2.1023068 -5.561077 -24.648207 1.5905813 -6.3754086 7.437066 15.967878
|
3,034,287
|
Nitenpyram is a C-nitro compound consisting of 2-nitroethene-1,1-diamine where one of the nitrogens bears ethyl and (6-chloro-3-pyridinyl)methyl while the other nitrogen carries a methyl group. It has a role as a neonicotinoid insectide. It is a C-nitro compound and a monochloropyridine. It derives from a 2-chloropyridine.
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0.53573173 4.9940734 -0.86984754 -2.9818988 2.3936143 -2.740745 -5.3139534 2.9501991 -4.204863 3.5948534 7.655979 -4.2437186 2.819123 0.91520894 2.763733 -2.6235034 -0.50978196 -0.39485976 -7.1707935 3.7839046 -5.852032 -3.4044209 -2.222928 -5.2516017 -3.3655221 1.0015064 -0.4662379 4.2619033 -1.5891821 -6.3233576 -0.6213786 -2.0087345 0.89667344 5.1617994 2.6146948 4.7548156 0.5074312 5.6844263 2.5786843 0.97377884 -3.0488815 -2.1768246 -0.6566197 -2.0587826 -1.5017133 0.28414026 5.6857333 -4.2675767 -2.473604 2.0906475 6.06741 -1.2896738 4.5524445 4.609776 2.3842225 -0.74777466 0.8511104 -1.6068091 -4.63317 -1.0130732 0.18469764 -0.4998107 2.047458 3.662835 -0.2852399 3.260474 1.5217247 -0.07138867 -0.4587424 1.4047836 -0.5166266 -0.13074382 -3.2034092 0.8997641 -3.1029642 -0.7153647 -1.2253903 1.8097886 6.725688 3.046878 -0.51904345 -2.241461 -0.38535017 2.6134648 1.0122708 -2.510787 0.98630893 1.0480744 5.3184466 0.7134226 -1.0986029 -0.15829927 -0.31756473 1.5918831 -0.9219576 1.6229031 1.5676157 -1.544164 -0.9196437 1.4214984 0.9018879 -0.74114794 -2.9865193 -1.2522086 -0.8619367 0.3183303 1.4105333 -2.7439697 0.8575455 4.1857853 -5.7008443 -2.1729474 -4.8025317 -2.4535737 1.5118079 -1.0293822 0.07950955 3.503488 0.19309348 4.217652 4.4777207 -2.4458477 -4.058525 -3.2017298 6.2114472 -5.516575 6.825667 3.7380984 0.8374548 2.9949734 4.193189 -3.6262622 -6.8316636 6.554248 2.602414 2.0929453 0.8436917 -5.1576037 6.209771 2.086073 0.063550785 -0.013709515 -0.23177922 1.9675525 5.180875 -6.7154393 -1.1588421 5.9307837 -4.949339 0.52603114 3.1754894 -2.4830892 -5.2997866 0.35601205 -0.14202769 -2.0065794 3.611166 0.66312796 1.4377351 -2.5050397 -2.9737275 0.07030868 -6.625408 -0.84058905 4.402912 -3.6379845 7.698228 6.1308136 -4.727769 -1.4328285 1.0440854 0.78763926 5.3065934 -1.2518971 3.2276251 -3.3051062 6.7790084 1.5000944 -5.195885 -1.5229512 3.079558 0.77086973 -2.730231 -1.1338781 3.2139935 1.0975922 -5.6751075 4.268141 -1.0322403 0.05053719 6.4380317 2.6079495 -1.7472488 -1.1996241 -2.8404107 -1.5853214 1.6362417 -1.032321 0.7788741 -0.2636527 -0.2869085 -5.8919344 2.5722103 3.116223 -1.1887028 -0.3209541 1.192242 0.03344246 2.9488578 3.9255667 -3.9361343 6.173421 5.045265 1.8982253 4.498779 0.5987041 -2.6768374 1.6789877 -1.2587287 -0.026437245 1.7332629 -5.88292 -4.893097 -0.7579206 -4.7606654 -0.09682605 7.128892 -5.0296206 1.3191 -3.0260296 -0.4764801 6.061862 0.3539285 -1.613006 1.9545481 3.2420094 -1.75072 0.37849927 1.3293579 2.3032515 2.177962 -2.3690524 -0.25050038 0.54451257 -1.0235933 -1.6682049 5.375694 0.6480415 -5.26305 2.289666 1.5855441 3.6919081 6.0203795 -0.90265036 -4.7587595 -2.1925826 4.0650887 -3.9840052 0.70984834 -5.76044 2.3931115 -0.80665374 -3.079573 0.5282281 -2.3047054 -0.17642398 0.45887804 1.2162459 4.463934 4.1689925 1.1438234 -1.1249985 4.2350297 5.1723437 8.5880575 -6.031366 3.0042088 2.876883 1.773739 -0.71120715 -5.9254885 -4.105997 -3.3132403 4.5073347 5.2250276 -0.29605862 3.5137172 -1.1941559 1.4150331 -0.66431046 6.026763 2.3538237 2.6263473 -3.983495 3.9036763 -2.5809846 1.1526206 3.6195307 1.1995066 1.4383036
|
129,626,631
|
11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoate is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11 hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.
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4.179204 8.7046995 1.5511181 -4.3630724 -1.4394842 -6.788069 -5.404104 2.9521916 -6.6298785 6.33835 8.335546 -6.4261136 1.7061422 2.3805888 1.005905 -4.2645135 3.594203 3.685069 -12.630342 3.3552794 -3.9928062 -5.1362605 -2.7593334 -9.210911 -6.281111 7.296953 3.4424543 11.045108 -4.0845747 -6.985654 -0.44855803 -5.838648 -2.7136035 6.0235515 12.692955 4.953726 -1.3785114 8.764983 -1.6929982 4.7901087 -0.3796304 -6.057501 0.5035386 0.029840004 -8.702663 1.693083 -0.98274136 2.1094034 -1.8012815 5.126683 7.7120924 3.9566393 7.2413034 5.5781507 3.605 -4.149632 -0.2312975 0.47548097 -0.06524399 -4.055306 1.2346593 -9.072626 -0.3463526 10.141029 2.7231507 -0.64898264 2.7707484 0.00022483617 4.344877 -8.521211 3.755824 0.60238594 -6.063306 1.4156324 -1.3113587 1.845484 -4.8334494 7.4298496 2.085586 1.5010694 -5.011448 -1.351816 2.147778 8.102882 2.3283353 -2.0890605 0.27556044 0.3025316 9.007529 -6.68516 2.1506822 3.6501727 6.090553 -2.2516525 -2.0987086 0.75263774 0.032249242 0.42089882 1.3199879 2.3375497 5.2052116 -0.018485516 -6.509608 -2.2136145 -4.7976055 5.4690547 -0.9886753 1.2743949 3.7460892 7.046821 -5.4984665 1.069505 -9.442499 -4.196609 1.4929392 0.10185678 -5.417182 5.0194564 6.4668646 8.725613 11.717777 1.2767022 -0.6855166 0.7830274 7.118109 -16.463398 9.471061 11.521487 -4.942827 8.020845 9.4837885 -5.2809772 -5.1515503 3.481003 8.94312 -3.7463167 3.6460886 0.97080946 11.54801 3.2383325 -2.1004856 0.37281173 2.361446 6.88925 9.391185 -12.353786 -3.2100666 9.224055 -7.1012506 -0.18894246 -0.45684224 -1.3185025 -10.051232 2.3260622 -2.1439483 1.143424 2.6049118 9.155651 12.804232 -3.1785083 -11.379262 5.410877 -1.3922589 -6.151229 7.4958715 -0.30243462 5.6370635 8.422222 -3.962253 5.253449 -0.35950807 8.597057 -0.12844828 1.5087771 -2.1279879 1.4955897 10.68123 4.7628126 -4.754449 -6.656381 0.35588768 2.6980832 -7.0848875 0.23515044 6.356039 2.1700687 -3.36129 -2.891266 5.37547 6.8679757 3.0282419 10.597453 -0.12883815 -1.3190435 1.5184178 5.5094533 4.680939 3.6785307 5.0739565 1.6728204 -1.0484145 0.63508624 2.1907756 2.1075718 3.575187 -4.7339673 0.16104655 -4.356535 2.711247 -1.3897921 -1.7163213 0.80058444 5.213336 -8.927572 2.7021353 -1.7824644 -0.83789515 -6.0071287 4.9296045 -3.9620275 -2.164226 5.3906617 -3.983216 5.246242 -14.148422 2.0081792 -7.8101597 -0.3910421 -4.453763 6.0111513 2.7159069 1.0593183 -0.16016346 -4.011324 3.0699673 -1.4894916 9.778751 -2.9524374 -7.193152 -6.3289533 -1.7532971 -2.2146904 1.2237352 -3.7556462 3.335564 3.7432535 -1.7853894 -1.2099628 -4.411664 7.6543407 8.396221 1.9615047 -1.7847836 4.214446 3.581947 -3.023195 8.985445 -4.3826146 -8.868528 -4.9081054 3.6851456 -4.904856 -2.6739948 -4.121996 2.5598264 2.5498836 6.371606 -3.5754366 8.42848 -2.545327 -4.3592935 -1.2315336 1.0107896 1.3019464 1.6583902 10.9488 0.17058918 -0.3985657 5.869365 -3.686441 -6.156973 3.6599472 -2.630958 1.4279304 7.6209598 4.2388744 -1.112784 -3.57778 8.053297 5.9412255 5.911207 1.595662 6.789451 -1.9390349 2.7402587 -3.8202586 2.140732 0.742293 2.256763 2.7277844
|
136,648,279
|
8-(6-aminohexylthio)-cGMP is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 6-aminohexylthio group. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and a primary amino compound. It derives from a 3',5'-cyclic GMP.
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1.621953 11.715287 -3.9885771 0.2948162 3.7358081 -12.141204 -8.195978 6.207829 5.79088 5.1521454 5.932952 -11.065583 -4.1681542 13.543086 1.1444223 -4.4863214 2.5626612 0.17640375 -19.880898 5.569769 -7.053892 -7.793596 -15.138165 -8.380175 -7.6518483 5.2922454 -2.3018787 7.9342694 1.3535719 -6.62313 3.9461327 -2.6741428 5.579158 11.976722 14.515765 1.5728667 -2.6221042 8.330933 1.484837 -4.5395966 -4.4281654 -2.1563613 0.13003564 0.93730116 -9.816251 -1.3502586 4.066156 1.5970489 -1.6174382 6.7256913 9.887659 -3.9673696 6.6572723 8.294317 6.348786 -4.7189 -0.11253369 -1.5028393 -5.3950686 -3.9473183 0.4350409 -6.6829567 2.889497 11.149759 -4.381617 -1.8910065 2.2035975 7.5544524 -2.3643408 -1.8024018 2.2418578 -0.90357494 -6.8201957 -0.2955017 -0.9055437 1.6965959 -7.0917573 7.7140417 5.660417 3.3289795 -7.2496624 -7.9041657 3.0355704 8.492588 -3.2417 -1.735046 6.2229667 2.436166 7.3075514 -7.572536 -1.7836607 0.19859809 2.3356626 -1.3628086 -7.2575383 -2.3291678 3.2463515 -4.0998635 1.5058942 2.002283 4.4818134 2.3592403 -11.809681 0.24065399 6.9814296 2.4723523 6.207478 4.6405344 1.2254444 6.6470766 -6.1192684 1.143116 -2.3705456 -4.356117 13.702648 -6.9780784 -1.5184218 1.239565 14.574855 11.522137 9.484044 1.9144433 -15.894976 -3.2333186 8.7472315 -12.083303 17.153269 6.0889077 -4.552023 9.023494 3.7962751 1.7202208 -11.141135 8.731259 19.56317 0.887616 7.7177973 1.3823421 13.84088 12.040212 2.6502593 -5.1714215 6.4238825 10.837237 12.186561 -0.8191821 -6.7324953 17.503561 -15.727696 -1.5555208 8.073312 2.8363676 -14.347765 0.1074429 -2.879327 0.7121792 12.973405 7.7023835 8.087798 -7.347912 -8.489749 -1.204849 -12.9295435 -4.761341 6.5944953 -8.215728 18.514029 8.475526 -6.09553 -1.2353698 1.0939188 -0.73631 7.983259 -6.7821975 1.053128 -1.4164237 10.482823 2.7343178 -0.82120943 2.4809494 -4.02959 -1.1575898 -3.263651 -3.2844353 8.248135 -0.9405555 0.8085101 -4.49141 6.5650177 -2.7609913 11.869044 2.092108 -4.259916 0.37666774 -7.168507 5.4041657 -2.5700312 -2.1177619 4.238552 -1.6437021 0.6606582 -5.0863795 3.6924872 9.887186 5.28631 -0.024022419 2.9568515 -6.068036 5.5556297 2.0053163 0.89287233 3.9018564 1.6399559 1.7217352 1.9956076 7.0148973 1.0660874 4.0590715 0.79265463 -5.1326513 -0.30023807 -14.064229 -5.205978 3.597599 -11.227241 -6.3952956 -3.5149088 -10.007328 0.5136486 -1.638531 -1.8548696 2.964416 -0.843215 3.0046768 -0.88789076 1.7332143 9.2360115 1.9810262 -0.6419878 -0.6669338 2.8279128 -11.960366 -7.0508437 -0.3049718 4.026892 -1.8644198 8.166433 -3.7657661 -3.7755618 -1.0636752 12.163508 2.195411 3.0884027 7.1595364 2.492672 5.204597 5.1600413 -15.407408 -6.4021792 -5.066807 -2.609266 -5.170008 -5.2752604 2.0221243 -1.3245523 -2.7179012 3.7539437 0.114880756 8.595793 1.8716799 -0.8038314 2.205902 5.366139 3.571239 13.884155 5.2269735 5.7840576 -3.0969653 -0.9052206 -0.3421056 -1.4588529 -7.6369333 -1.5217448 1.6469389 7.0700955 -5.711683 -6.5522633 -4.289289 5.1134977 -1.332467 4.7429543 -1.6657819 12.926692 -3.9222634 4.162238 -10.594025 2.0731726 -1.9107544 1.7538362 1.8112099
|
44,631,736
|
5-bromotryptophan zwitterion is an alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 5-bromotryptophan; major species at pH 7.3. It is a tautomer of a 5-bromotryptophan.
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-2.4508305 1.3079662 0.4314256 -2.0733936 0.25673595 -6.4351797 -2.5296867 2.8404753 -2.4712396 1.3165454 3.5910547 -4.577652 1.237464 4.0616884 1.8895723 -0.9079308 -0.33113065 1.6801782 -6.623107 2.8524241 -6.847404 -2.9878006 -1.9474344 -5.6877017 0.33000708 1.0345181 -0.42133403 4.4795117 -1.4750651 -2.280731 -2.116809 -3.793167 2.557633 1.2270077 1.5620584 1.8778697 0.7415994 2.6975207 0.14511812 2.723667 -1.4278735 -3.2642548 -0.8893192 -2.6421497 -1.2973468 -0.5149331 4.456077 -0.12064599 -1.2929081 3.7855246 5.3891525 -0.13396344 3.5576646 3.8326478 0.32075456 -2.7235007 -0.9477664 -3.752222 -3.6641812 -0.08441969 -2.7660646 1.127679 0.06649453 -0.56351477 -2.0988195 2.4895182 -0.68798465 -1.579233 0.40817344 1.2507458 0.5053339 3.2165487 -1.4266986 -1.0570863 -3.079502 0.05983649 -3.2011974 1.201138 3.9518747 5.842306 0.647807 -2.1712513 -0.09653857 0.5298054 -0.55843216 -1.5040199 2.9974039 1.3092135 1.7875402 1.0634681 -0.54920447 -1.0920613 -1.8076591 -0.70710754 -1.7023785 1.809873 -0.6211391 -0.12920648 -5.223135 -0.69591266 -0.71605664 -1.0109392 -5.089165 -3.6543164 2.1483233 -1.1643627 2.3180342 -3.6875439 0.36515638 2.1023676 -1.2124045 -5.0746207 -3.1468601 0.28928745 5.801744 -3.0295649 4.474686 0.1922854 4.142644 4.4762473 3.3492465 -2.0360274 -5.6202693 -0.6271104 4.3586774 -4.8925467 4.184668 5.479835 0.66910213 1.9430362 6.744755 -1.6487064 -6.8041553 1.3416036 5.514928 2.9106123 -0.27775493 -5.747952 4.2001686 4.0600157 -3.3269975 -0.7226605 1.5814846 5.9514604 7.6454353 -4.180261 0.84758586 1.7412004 -5.0692945 2.327129 3.5264528 -0.006814152 -10.941467 -1.1848844 0.30466753 -0.76277155 5.247286 -0.12711382 0.50775 -3.270757 -1.3464428 1.6503103 -1.5259374 -5.361078 3.424349 -6.272789 4.2986946 1.7020484 -2.114529 0.3852894 -1.8046693 1.3092071 3.7772775 -3.7438931 3.7148314 -3.2459795 3.1528308 0.40371338 -2.236138 -3.7854724 7.976236 -0.05810134 -2.1232524 -1.2448242 4.408501 -2.419 -5.7905736 2.77792 0.22718053 1.6079103 7.6226196 2.2610612 -0.7194262 -1.499189 -7.1086264 1.1227368 1.5268899 -0.37586448 -0.84800464 -1.9338527 -0.49987033 -6.46846 3.4946387 0.5120987 -0.39496905 0.74564636 0.7235043 -0.7243926 4.0205393 3.4137728 -3.1307561 5.3891854 0.36922798 0.6538466 5.2374864 0.5072153 -3.4346752 1.6048677 -0.4920702 -1.567804 2.0972545 -3.0617068 -3.390512 -0.8698258 -6.940683 -0.26664552 2.4215999 -3.7252896 0.8288778 -1.136669 0.14645368 5.3655133 0.6336897 -1.315966 0.63732326 -1.4194844 1.372592 0.13885923 1.9281704 1.9081199 4.248642 -4.112708 -2.7966397 -0.9827488 1.2996132 -2.8632114 0.8895974 2.6299024 -3.693158 4.005378 2.877976 4.3138747 2.45375 1.7814807 -4.8688717 0.5872958 3.5835297 -8.302895 3.5870786 -3.3862598 0.25634864 -1.7558247 -1.9124386 1.0258499 -4.90124 1.1354394 1.046116 1.028053 3.5757048 0.9355982 0.9715205 -0.8973618 1.5589758 8.982324 9.21774 -3.6043015 4.4196916 2.762325 -2.866722 -3.3119273 -4.1062675 -5.877523 -7.276768 2.3151803 3.9708924 -3.8653798 1.7027267 -0.41493082 4.324104 -1.4761262 4.767079 2.4896727 5.1651764 -4.7920537 1.1279987 -2.0206916 0.23421536 0.9281932 3.707935 1.8422363
|
101,977
|
(R)-(+)-citronellol is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is an enantiomer of a (S)-(-)-citronellol.
|
-0.28568166 0.72082686 -0.0071098655 -4.2741637 -1.5719604 -1.6444677 -0.84785837 1.4783368 -1.601326 3.0742931 1.7795998 -4.150622 0.6815445 1.9533408 0.780098 -2.415035 0.117385864 -1.1198919 -4.2599626 -0.83538586 -1.5395851 -2.4036508 -2.3704057 -4.471655 -2.0678587 -0.21091159 1.2524494 6.338012 -1.8622651 -2.8245955 0.09495556 -0.8831599 -0.80820596 1.7041986 4.7342234 2.5381422 -1.1193429 2.242024 -0.8671387 0.3929671 1.6812655 -1.6905413 -0.33428845 -2.529373 -3.580597 0.93523437 0.04663284 1.5676847 0.9022643 4.0438895 2.0097306 -1.1707788 2.1406035 2.5089052 1.6569108 -1.5563589 0.28056806 -0.6396022 -0.19650102 -2.9768584 0.15292054 -3.1536355 2.2325404 5.0485682 -1.3507476 1.65915 1.668323 -1.3338058 1.2479136 -0.34432483 1.2255819 1.3604155 -4.228422 1.1594088 -1.5381858 0.060314395 -2.232437 3.3123205 1.3991647 -0.7413644 -3.0457916 0.67932975 -1.0220423 2.0915358 1.4608719 -0.97033435 1.7400463 -0.7055746 4.599072 -0.76657695 -0.8231574 0.40079048 2.68699 -0.3843639 0.10535039 0.7677006 0.6438859 0.81032395 0.7545622 0.4132586 1.451427 0.81132555 -2.6726193 -1.2178388 -1.9397808 1.8475782 -1.0528908 1.1857896 1.1700302 2.3790054 -2.4413497 -0.33640233 -4.431364 -1.5068643 -0.16860703 -2.216993 -0.9188791 2.6401904 1.921887 5.1721807 3.3350236 2.0771222 1.2286072 1.7325859 -0.19592033 -5.2186365 4.0917344 4.6220183 -1.9919231 1.9523664 3.8371356 -0.98261553 -4.4740477 2.4777784 2.9632497 -0.54172885 -0.7707564 1.9436045 8.241831 2.0257757 -3.982497 0.04135468 -0.637876 2.8397834 2.9780302 -8.151793 -1.6357802 1.9505347 -4.6963115 1.2684463 -1.4253812 -0.97657675 -5.6551404 3.5396206 1.7549233 -0.7231988 2.409863 4.2512794 5.840799 -1.4142271 -4.8848376 1.0093218 -1.3263901 -4.420385 0.5028649 -0.0342613 2.1174054 3.5840309 -2.968187 1.4044814 1.8303022 5.2868857 -0.58641255 1.4163077 -2.548981 -2.1339993 5.1659403 4.940951 -4.1006575 -4.997817 0.27628443 0.024653113 -3.0300431 0.6203657 2.8590364 1.568324 -1.2609388 0.8640141 0.9667422 1.794444 1.1512109 5.6141467 -0.0034367144 -1.01625 0.9238551 0.8559672 2.076308 0.9403835 1.3940066 1.9838762 -0.34521577 0.5308716 1.9868913 3.312948 -0.017350499 -1.5006075 0.8525361 -1.6852202 1.2810531 0.6411125 -1.5664947 0.3556829 -0.87792766 -3.5484986 0.012480158 0.040809423 0.29778686 0.25278667 2.8350935 -1.1271313 -0.8524375 2.4549139 -2.4009898 2.2104244 -5.369681 1.3590918 -2.291614 1.817894 -0.841496 1.9222382 0.75932753 0.76573974 -1.6370802 -2.2567174 2.111653 -0.3099 2.0067968 -1.3117898 -2.2667232 -2.3101842 -1.0382943 1.5568284 1.0968256 -1.4180238 0.88879114 1.9319655 -0.5305681 -0.7132866 -2.386294 1.8971004 1.8276733 0.16368644 0.84274364 1.5103036 0.7564178 -2.0751147 1.8479179 -2.0146692 -1.3063148 0.040293366 -0.7839069 -2.9394286 -1.967234 0.11785123 1.3016083 3.0401223 2.39239 1.434504 2.5277007 -0.7759174 -1.2680035 -2.3174393 0.28321522 1.5713923 2.510151 2.1420238 0.2928294 1.0019488 1.9623203 -0.7034941 -4.8390703 2.9110255 -1.6362659 -0.30474013 3.5005276 -0.93485415 -1.270808 -0.3451365 3.9391584 3.0276308 3.2485566 1.7126925 3.0128777 -1.1888102 -1.0498729 -4.995664 0.5088209 1.1371344 1.0311078 1.7099379
|
10,427,569
|
O-dodecanoylcarnitine is an O-acylcarnitine having dodecanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a dodecanoate ester.
|
1.3841592 2.395415 1.6168175 -5.910299 3.1163793 -6.14023 -2.3515534 3.5604062 -5.136613 2.719289 6.066891 -7.827925 1.2191949 0.53117216 -1.3592205 -4.47525 -2.433828 2.7052019 -10.576561 0.73076093 -4.8487515 -5.8550315 0.46028355 -8.59282 -2.8805556 6.180133 0.0329413 8.950693 -4.0529065 -7.788025 -0.4238017 -6.7453756 -1.9064722 4.311207 5.433532 5.754989 -4.113311 13.306405 0.17796811 8.551812 -4.033451 -6.098194 -1.7673954 -1.9852126 -10.448567 0.745603 0.35577092 0.8844831 -0.09028904 3.8812492 7.2345 1.6061736 6.339189 2.568079 6.180636 -5.4343433 3.0261414 -1.4456736 -1.2095336 -3.3431652 -0.46701154 -8.974873 2.585123 9.023729 2.4078617 2.3518412 0.9973117 -0.846785 4.0057626 -3.4919505 -0.26702136 1.2883805 -5.8733726 4.7408166 -1.8147789 0.9233096 -4.3484435 3.480223 1.1096147 4.0996385 -5.0178447 -1.7866763 -1.4356378 5.68196 2.5592418 -1.37862 3.1628027 3.7541163 8.503986 -2.814333 -0.6291408 4.689373 4.625265 -0.35119382 -1.3760073 1.3985101 3.3599043 0.40058562 3.7523093 4.3793206 4.310867 1.9925388 -2.7535806 -1.3770056 -10.206019 2.9009635 0.071710646 -2.803693 3.3921256 9.189872 -5.8596845 2.1387734 -8.9882965 -1.3059392 2.7216146 3.9035985 0.35106328 3.9581056 4.3159943 5.829204 10.17673 0.37326807 -4.8478584 -0.86778146 1.9602462 -15.566266 9.029572 12.017333 0.94049966 6.0027394 9.496934 -5.9071794 -4.804437 3.4870396 5.1249332 0.37893242 3.1883292 1.6881617 13.375118 0.54999727 -6.3574367 1.5421427 -0.08057511 4.088848 10.925532 -12.140566 -1.5622716 8.3140135 -6.090695 1.1998725 2.8480265 -0.1801054 -10.286418 1.8581825 -4.234905 3.9091368 4.533525 8.247819 13.353208 -1.1119896 -8.736779 4.9809804 -4.4296627 -7.9301863 6.020532 -2.3953204 4.495969 9.396532 -3.3162024 7.055604 5.3477893 9.416142 -0.23441882 4.4944673 -0.81092334 0.003531769 14.2408695 4.718066 -9.597629 -11.618087 3.6246753 1.3073096 -5.0928664 -2.3631535 6.3817406 2.9344592 -7.1111555 3.2867756 3.354875 7.7077 6.940625 13.319013 -1.0372195 -1.8508688 -1.2146242 -0.018084228 1.5889524 6.9976335 3.9019265 0.787876 -6.594712 -1.3648096 2.6769686 2.3482943 2.7733917 -3.6324787 2.2020564 0.21354161 2.6014585 2.735121 -4.2234216 -0.7640077 2.655337 -5.8416834 -0.3717882 0.41051322 -5.702968 -0.792055 7.8681126 -2.0481603 -2.19287 6.183377 -5.1844683 3.5708737 -14.274216 0.011401281 -4.178653 1.1636693 -4.5365524 4.428238 4.2073865 3.6339993 -5.443532 -6.425872 4.1990595 1.7543099 10.244603 -0.72050047 -4.932678 0.7788956 -0.5677842 -0.049120523 2.8982098 -2.3524594 3.1597025 0.71077 0.8895479 0.30875257 -3.4772973 4.011126 4.6902237 2.7862563 -1.4647739 1.1318547 0.7423856 -1.2594736 6.236864 -4.1477265 -4.1832895 -4.4635253 3.8902953 -6.0852575 0.085341394 -4.7483387 6.704408 2.0597587 0.63054484 -5.61049 7.025538 -2.3647218 -5.278779 -2.2041512 5.0481076 5.72845 2.9572508 6.916101 -2.0135179 -3.4264562 3.3000383 -5.9087315 -4.6502337 -1.0389581 -2.6497843 -0.77474093 6.2776723 3.8137884 4.083494 -2.7673693 3.710819 1.2954216 10.453438 4.144756 5.722981 -2.9593694 3.130332 -9.53759 1.100166 2.9682755 4.897289 5.3266277
|
137,333,839
|
2-hydroxypalmitoleate is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion, a long-chain fatty acid anion and a monounsaturated fatty acid anion. It derives from a palmitoleate. It is a conjugate base of a 2-hydroxypalmitoleic acid.
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2.4597821 3.5718315 1.6465772 -5.440887 -0.57200336 -4.661009 -2.1710134 4.0496254 -4.572716 3.9789684 5.124313 -6.266399 2.0558152 -1.6836843 -1.441848 -3.5002377 -0.68655556 3.7625117 -7.1354156 0.07571298 -4.657969 -4.0942116 -0.64931357 -9.650118 -2.8176508 5.3966208 1.6897743 6.8834767 -4.172347 -4.839206 -0.0940806 -4.9252143 -1.1012493 4.2393355 6.7161384 4.7431164 -2.704898 8.623982 -1.874979 6.824013 -1.0890132 -7.0752735 -0.341875 -1.3701745 -6.8154974 1.7210242 -1.4402409 2.0999846 -1.7543232 4.320081 6.198131 3.0983107 4.8934565 4.806435 3.3754559 -4.688074 1.2673663 -0.63604665 0.2692305 -2.2968888 -0.9184236 -7.351892 0.66712904 8.741533 3.7742972 1.4214067 0.87170273 -1.4066349 2.6845045 -3.1817255 1.5210037 -0.5163877 -4.2597017 2.7164989 -2.5565243 0.8984653 -1.4418141 4.0114603 1.6762035 1.1587439 -5.117971 -1.5112195 0.76426184 5.1327553 1.5482643 -1.492758 1.520428 2.657823 8.126428 -3.7657075 1.7806928 3.6602888 4.024755 -1.3025082 -0.60599065 0.18897507 0.5575912 -0.11246891 2.1289372 4.433108 4.0403776 2.7700942 -4.496036 -1.9266287 -5.7531147 3.4422655 -0.15774192 1.2304367 2.7891088 5.908594 -3.965409 2.1965306 -6.6873198 -1.3297652 1.0167919 -0.549508 -1.6487328 3.256927 5.4775996 7.2473125 9.438076 1.908191 -2.9094481 -0.5644376 3.1780598 -11.188814 5.728544 9.719709 -0.8548 4.5829268 9.142478 -4.7015433 -3.9176478 2.7284687 5.7576823 -1.9097177 2.755931 0.92930144 10.50132 -0.05041644 -4.351136 0.8139542 0.7880089 4.8233056 7.907881 -11.481096 -2.7001693 6.7289715 -5.365231 0.589991 0.21027938 -0.40798855 -6.907617 1.7777952 -1.9568874 1.8378764 4.2466507 6.601296 9.909216 -0.47849816 -8.23398 3.2832165 -2.8231666 -5.9121866 5.640368 -0.4954193 3.9309926 6.477523 -4.008559 5.215969 2.0233455 7.4208193 -0.90855694 1.221374 -1.4379761 -0.49977332 9.791232 4.4057508 -7.713975 -9.712085 2.0051196 1.3036717 -4.292717 1.3659042 5.299944 2.4769022 -2.651211 0.20347446 4.32373 6.7347584 2.1250706 10.400717 -1.5613922 -1.297404 -0.48050213 2.3487802 1.9628506 4.518237 3.294555 0.6677697 -4.1610265 0.38734028 2.7204866 2.0886738 1.3489292 -5.1033354 0.86594135 -0.33933783 1.8341658 0.797013 -2.7342916 -0.22190385 3.4479675 -6.1875954 1.5643646 -1.5868053 -4.7111745 -2.9146667 5.7474494 -2.9390712 -2.5379465 5.408836 -4.0835457 3.7794342 -13.603744 1.5985935 -4.0443897 -0.045615837 -4.866883 5.1845937 1.0008122 2.1329167 -2.983873 -3.283269 1.9905671 -0.7470717 7.8349576 -1.3270366 -3.5331402 -1.0017076 -0.7896433 -1.6167178 1.8918127 -1.7567904 2.8120441 2.4636524 0.54361486 -0.71058303 -3.7432232 6.538148 5.5119576 0.19735092 -1.0817202 3.3150823 0.74358165 -2.7653048 5.9364767 -5.367747 -4.2844048 -2.8479557 2.096649 -4.190538 -1.4245571 -2.927388 2.961549 1.5399152 2.035684 -3.6126978 6.807296 -2.7703488 -2.9594986 -2.5926857 0.73036194 2.8084314 1.3456616 7.7602487 -1.2361097 -1.7863371 4.3993783 -3.6336179 -4.800522 0.6695186 -3.2685401 -0.92627656 7.2064104 3.3782873 0.8298951 -1.7563701 5.1849213 4.9706492 6.759655 2.0969188 4.737293 -1.8559693 1.846435 -4.795861 2.931471 0.22012314 3.3415732 2.830237
|
46,878,582
|
Sphingosine 1-phosphate(1-) is the conjugate base of sphingosine 1-phosphate having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a sphingosine 1-phosphate.
|
4.690584 8.087398 3.5025368 -6.693013 1.0384908 -7.8489738 -4.189073 6.123949 -5.000125 4.7124443 9.819023 -7.6715217 0.2968616 -0.55291796 -0.6100586 -4.247099 -1.9828978 5.1492977 -11.177344 0.95046055 -8.136071 -5.328877 -2.9794333 -10.694851 -5.4488497 7.5104575 0.92284673 8.229114 -5.7656527 -5.65952 0.6040907 -5.664051 -2.0279925 5.5349536 9.690295 6.0680175 -2.8087356 11.30092 -2.999084 4.675006 -3.455042 -9.132525 -1.8799881 -3.0876038 -8.9216385 2.4819891 0.20756307 2.0629551 -2.3892832 4.3455343 10.232728 2.5271864 7.0421233 4.963021 5.5645385 -7.0788 1.4826394 -1.0527021 -2.1604528 -4.676692 -0.16382897 -10.419329 1.9635764 11.524438 5.5715413 0.9052994 1.1922146 -2.021919 4.1023364 -3.9278061 0.5749665 0.13511297 -5.662387 3.9684522 -2.4643607 2.1983786 -4.2956476 5.6064563 1.5766674 2.5482185 -5.6539364 -2.442027 1.0122999 5.6752253 0.7652498 -1.68939 5.811786 3.6448894 11.203636 -3.9300256 1.9497477 4.0224996 5.3058815 -3.4250638 -2.1210163 1.6337756 3.1927552 0.19052908 4.582425 5.7524137 7.0245686 5.104227 -5.347007 -1.9057261 -7.67946 2.4417408 0.87048125 1.413675 4.5735965 7.974854 -6.33861 1.2278022 -7.7454696 -1.2315491 4.5959587 0.56797206 -4.2856255 2.0001156 7.7657385 7.9172783 13.433062 2.9178607 -9.26328 0.82607675 5.1615877 -14.869735 8.716937 12.298078 0.0018903315 6.2134576 10.212614 -4.814663 -4.8109717 3.6205127 7.7541137 -2.8191822 6.2917137 0.9482128 12.95145 -0.045123264 -4.1918054 0.5782633 1.3370501 6.324522 11.24526 -14.201113 -2.362821 11.89109 -7.559829 1.0359359 3.3569973 0.98109055 -9.509106 0.862384 -2.8320518 3.7436914 5.1676726 11.280434 12.877073 -0.77415824 -8.315143 4.5397015 -5.406609 -7.285491 7.711501 -0.6640818 5.9916606 6.8113785 -6.403419 6.7527933 3.8377664 11.000966 -0.59168506 -1.7218542 -3.159691 -1.0450274 14.350817 5.0059404 -6.122928 -12.124862 -0.3221286 2.9992075 -5.829841 -0.13903274 5.7884226 3.0621514 -0.92995346 -0.709315 6.32748 7.9434814 2.3283715 14.149762 -2.0499935 -1.4823642 -1.9681313 2.4390416 2.0498862 4.4616065 2.7949677 1.1467669 -6.4541526 -0.47926658 4.469372 3.7848356 4.0500298 -4.2254477 0.21156666 -0.56982505 3.1108782 1.7375863 -2.9915314 -1.4544952 3.482787 -7.1951976 -1.6969066 -0.9153797 -3.6527953 -0.47532523 9.947147 -3.0686753 -3.9580107 4.2479095 -3.521293 4.3786063 -15.512027 -0.09725323 -5.679548 -0.96838313 -6.1719503 7.3572826 -0.5370681 4.03891 -3.3994036 -3.188159 3.0072806 -2.8784854 10.539111 -1.8329613 -4.3503857 -0.9558604 0.01883765 -2.5975742 3.2358203 -4.90246 6.234392 4.036377 -1.1480825 -1.2698247 -3.2131739 7.8316298 5.71162 -0.27532804 0.5643066 3.024065 2.3086817 -2.8467083 5.158309 -7.9365807 -5.634684 -2.7752466 3.1906948 -3.5950823 -0.008764863 -4.806699 6.5182295 0.083375365 2.7670736 -5.1222706 8.342904 -3.5278783 -3.6312876 -1.9652597 1.0754944 -0.7334188 4.174428 11.57083 -1.3384023 -5.383463 6.25959 -2.5887759 -1.7732645 -1.3896486 -5.426313 -0.59685385 9.903639 2.525497 0.16696641 -1.5500377 6.1648607 5.434384 8.318034 3.1421318 5.607436 -3.5674036 3.310205 -5.5714493 0.90844697 1.6654143 4.3155804 4.511529
|
129,626,822
|
7-oxoglycodeoxycholate is a cholanic acid conjugate anion that is the conjugate base of 7-oxoglycodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a cholanic acid conjugate anion and a N-acylglycinate. It is a conjugate base of a 7-oxoglycodeoxycholic acid.
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6.633017 7.3088627 -1.3304348 -5.7121763 -4.4021597 -9.478129 -4.643485 2.7783453 1.5706493 9.651894 6.4253244 -7.892822 -1.8975096 7.6130395 0.15583402 -1.32994 10.91462 -2.732829 -12.69282 7.412354 -9.772471 -12.862589 -9.347307 -5.0931582 -9.476426 4.9413686 5.342949 16.05967 -1.737468 -9.580062 -0.19564085 -0.75835276 -0.78061306 9.850103 12.73797 1.109836 -1.8022518 8.090457 -6.0166793 4.329385 -7.7961855 -0.063497245 9.885651 -0.7930243 -6.1226177 -2.1956615 2.8139238 -0.5170515 -2.7365425 7.8770847 8.012765 -3.606496 8.123126 0.3118237 5.708094 5.5232615 1.7702224 5.3426633 -2.1880233 -1.8469913 6.767252 -7.6478624 -1.4520404 11.761369 -4.743333 -2.9422991 4.6202664 6.80707 2.8767042 -5.4095073 -4.172075 5.73092 -9.162364 0.6711487 2.3076866 -6.198648 -6.2924733 7.8286524 3.6192887 5.039101 -5.891049 -5.014632 -2.792418 9.120766 3.3717015 -8.227526 4.625179 -2.245549 12.369709 -6.1505814 4.202585 0.21479534 -3.019015 3.7734272 -4.399804 4.9782896 0.5154942 0.9033717 -4.5262856 -3.2773044 2.775013 -7.087355 -11.030148 -0.8502264 6.9316006 4.185577 -9.226756 -7.3511987 -6.0031133 10.442745 -11.621707 1.5674374 4.446065 -0.23130076 8.523585 -7.417097 0.025819778 0.80475676 6.888198 9.289708 6.867253 1.6539016 -6.315676 -3.0339262 7.2980685 -13.25172 13.10397 7.246706 -6.576249 9.206047 6.9149966 2.3966887 -10.212795 4.291341 11.197076 1.0416923 6.556545 3.3661876 12.41503 8.401795 -5.7576165 -0.14418659 1.4785436 7.364497 4.7820706 -5.882039 -6.9901175 7.9982963 -7.107247 0.5273717 -0.3508859 -1.9245954 -9.33455 1.7315274 3.095394 -3.2262254 10.631693 5.7294087 9.358025 -4.6836905 -13.308425 2.1990469 -8.042468 -6.3169875 -9.78727 -5.9773364 12.584087 4.6452622 -9.620085 -2.6508749 -2.1079197 5.8553433 2.4453223 2.6811283 -2.908472 -3.9623094 3.9106278 12.712686 -3.9257028 -0.66948164 0.29614338 4.9820433 -8.6432495 2.536602 6.0942855 0.6279346 -2.1061585 -1.0308657 4.527657 6.282921 9.331177 10.081006 4.307135 -6.4367003 0.1630874 4.3308535 7.4457707 3.218214 2.8208678 3.5836802 1.6623588 0.16336939 7.1147118 9.632738 4.5295343 3.6235077 4.363231 0.48146197 3.6154997 7.607708 1.3788643 -1.3508844 -5.7478395 -6.7003675 1.9467348 4.028724 -1.7843726 -5.0041103 -0.52124125 -0.8226235 3.720636 -5.0312805 -4.804103 3.0688646 -3.1282806 -7.988477 -5.436034 2.149041 -3.3151414 5.382966 1.1788663 -0.4675358 0.53381187 -0.9214421 2.304583 4.124597 7.624916 0.009961352 -1.4225867 -7.53972 -4.4423485 -2.0081925 -5.3821692 1.3376242 -2.4124897 -1.9758556 -1.5055479 4.154809 -3.400965 -5.984273 7.5995336 2.0772333 -4.211122 4.236939 -0.42885995 7.3875713 9.19836 -6.11887 -0.6633079 1.9700353 -4.3346696 -2.4010072 -3.7714312 0.8420801 -4.346682 -2.7915897 2.5133598 -1.8648168 7.869238 -2.7228045 -2.9222245 -1.4104369 0.06523472 7.6349 11.16607 0.14513598 -0.63880664 -3.4662616 -3.1557856 -7.067237 -10.306747 -3.0319645 1.325043 0.25236717 3.727625 -8.837621 -10.932233 -2.527238 11.953088 2.7659683 6.247145 -3.3553605 15.841473 0.12638843 -4.764472 -15.187224 3.1686122 -2.3797069 5.27876 6.7169166
|
10,675,618
|
Orbiculin G is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and benzoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomers). Isolated from the roots of Celastrus orbiculatus and Microtropis fokienensis and exhibits cytotoxic and antitubercular properties. It has a role as an antineoplastic agent, an antitubercular agent, a NF-kappaB inhibitor and a plant metabolite. It is a benzoate ester, a bridged compound, an acetate ester, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
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3.193493 12.5716915 -3.2887285 -7.3614516 -5.1966934 -16.171362 -12.421342 5.746217 -0.53188235 9.566365 10.971899 -3.4643655 -0.115703784 9.179654 7.3547783 -4.2603188 13.830987 -0.12308951 -20.09001 7.802967 -4.4707394 -11.93705 -4.9950666 -4.926021 -6.3396435 -5.4549727 -0.9756916 17.58958 -1.1684227 -14.151147 -1.7043976 -3.6865091 -0.9459667 6.7315044 8.75591 3.4067519 4.66009 9.520848 -1.4241407 -0.9308265 -8.509417 13.346484 10.56751 -10.479527 -6.412057 -9.960436 6.504552 -1.5253327 -2.290758 9.641793 16.221264 -6.698509 8.830618 2.092729 3.9970667 0.821324 -9.302623 -3.6040044 -10.08465 2.7068002 8.029321 -3.8542998 -1.7337704 14.7074795 -8.0459 4.891969 3.1951904 0.9436459 3.7598586 1.0551012 -7.262334 8.251954 -12.712812 5.345802 0.20244983 -2.3958867 -15.559638 13.106481 5.5943794 15.690009 -3.1437197 -4.7734046 2.3333242 7.531423 -5.4265103 -9.549738 5.092597 -7.9929833 17.364994 -2.9955652 0.07022693 -7.693201 -2.2461884 6.5957727 -1.4277327 2.526257 3.3494363 1.0428485 -10.671268 -8.851978 -3.2275887 -10.726821 -10.323011 -5.3676796 8.65062 5.534594 -2.9735157 -20.743687 -1.1870545 7.6812887 -5.3291755 -4.530583 -4.159189 -3.659253 15.403003 -8.345731 6.392017 5.804029 4.660738 10.334283 1.4973083 -1.2625761 -5.847554 -3.1280413 16.019428 -19.864878 15.412301 8.410724 -0.11911489 8.317161 9.162921 4.106413 -17.36289 11.941491 14.330362 7.7095323 -4.0300336 -7.1077447 6.006922 15.475913 -4.197301 -1.0130737 -3.9994493 3.4308 17.65412 -14.239638 -5.575334 7.163313 -13.5267315 1.6655433 11.224321 -6.2931128 -19.954453 4.4555144 3.0668733 -0.22737911 8.6123905 3.6901205 11.893042 -14.936203 -11.733625 -0.50714856 -6.489465 -5.752948 -1.4961433 -2.441068 25.778097 12.111912 -19.496187 -5.99834 4.918618 6.5066056 6.598827 6.523806 0.5268674 -8.315772 7.5034056 10.4062395 -9.927175 -3.0192065 8.5386505 1.2324314 -15.894758 -0.52515864 4.135459 0.90651757 -16.778337 5.1332607 -1.5146677 2.0021875 14.430148 -0.031911198 0.30046073 -5.0082583 -0.9111614 -5.2513943 14.535218 1.6223375 -1.0784293 4.7589774 -1.9415841 -11.865317 4.436166 13.790584 4.1978436 4.6800084 10.345793 0.29726756 11.904838 11.145901 0.0025928617 5.034449 -2.7078831 -7.1104164 5.311805 4.6701846 -4.0277443 1.3411307 3.7497342 -2.0812824 6.0427017 -10.716059 -11.508915 -1.3533559 -10.262811 -2.7452857 2.3037195 3.089808 6.0711713 2.2130032 7.9891596 13.4334345 3.2115364 -2.4301705 -3.6975567 3.9373348 0.6025245 -0.5991904 -5.470596 -7.8995457 -3.1590288 -0.5658088 -7.781532 3.4327223 -5.8817787 -8.609389 2.6821194 1.6503838 -10.538497 -2.4624825 5.0232425 9.1565695 -0.0015808195 -5.2981887 -4.2112517 7.552061 3.527963 -7.6291924 3.250056 -4.346679 -7.4364038 -1.0141815 -8.861458 -0.538731 -9.96778 -6.443533 -6.6433854 1.8059947 4.683541 2.2638254 3.1310105 -7.108267 3.8443847 15.741237 17.140625 -7.2205896 0.42274866 4.316255 -3.046633 -1.3494382 -15.85299 -12.115913 -5.6874595 12.110486 1.5884835 -8.047087 2.3505778 -5.3461666 9.64809 0.5670083 7.1893716 -0.06694498 19.011593 -0.3278516 -0.76847297 -16.187136 3.3844662 -2.895661 2.7073379 13.0356245
|
70,698,365
|
Cyclic di-AMP(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cyclic di-AMP; major species at pH 7.3. It is a conjugate base of a cyclic di-AMP.
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3.785408 19.779287 -3.7278364 -0.82190377 5.64285 -24.054943 -19.461452 10.874656 14.4772 10.057417 12.46254 -17.940195 -9.960142 24.27443 8.91957 -6.0421796 4.137443 -2.8407307 -32.485725 8.840198 -13.953212 -10.953717 -31.617582 -4.3048162 -15.328482 4.4847965 -7.667418 9.567214 7.173217 -13.798107 10.458892 -1.4111234 9.156127 10.369152 25.006159 -4.4617004 3.2049465 11.298277 6.063406 -13.890915 -15.423361 -0.32057875 0.2555641 1.2787385 -11.468313 -2.8815908 8.585821 -0.90091556 -3.5781603 9.073905 17.607578 -9.633901 12.2241 11.134028 12.178135 -2.499954 -4.1278477 -2.003772 -11.239922 -5.574436 5.074347 -9.724376 2.8202906 10.122179 -9.433616 -3.5969172 6.141485 8.462519 -0.3843448 -1.5086436 1.382015 -3.6127405 -8.325423 -0.5879744 -0.7867615 4.5828114 -12.745779 10.460121 8.063574 4.464694 -6.4515305 -10.211539 6.5630684 11.837931 -5.955672 -2.208812 14.256852 0.09042594 7.8654914 -11.824054 -1.7117797 -6.914478 3.0531168 -7.0410047 -12.845719 -4.004071 6.8110113 -5.2301006 -1.9078728 -5.0044975 6.481872 0.9208356 -19.37534 0.5487487 14.960488 2.6827617 9.6086645 3.2013233 2.5781522 7.8818808 -8.532436 2.1618652 1.5327964 -7.671286 25.818161 -8.39473 -3.5290084 1.5825418 27.850483 13.829511 16.562561 -1.3747592 -25.471193 -2.7330987 17.054918 -18.408644 29.011057 8.4269705 -7.522913 11.970337 -3.3489764 7.871062 -17.300365 14.980542 32.82799 4.946247 11.838628 -3.9392893 19.259123 19.506166 11.254211 -8.167118 14.534206 15.138694 15.43868 -0.8837207 -6.4355597 25.401842 -25.092804 -4.737059 14.223962 0.6983206 -22.307512 -1.7355485 -0.3090462 0.072961584 19.749193 11.363541 10.945548 -8.314108 -9.160292 -3.490205 -18.805843 -4.952908 6.7091584 -15.664217 34.087326 9.1200285 -9.300489 -6.7951994 2.1682196 -5.442105 16.71757 -13.133984 3.5210218 -2.110112 6.1679525 -2.0407903 8.024382 9.615391 -9.068057 0.67745763 -3.208044 -8.419409 11.932555 -3.5577989 0.4947189 -8.143438 4.748809 -9.818513 20.812706 -4.5972404 -7.034972 2.7874877 -10.595308 4.4080043 -5.614143 -10.274177 4.4788375 -2.7390826 6.6163716 -4.370743 6.598879 19.186018 8.980993 1.3684913 6.27183 -13.544785 11.705316 8.049235 3.9489212 3.8953962 -1.5151882 8.802033 -2.5281956 14.713721 9.227266 9.330388 -0.10631998 -8.706973 2.4219756 -32.192978 -9.106607 2.9470515 -6.913951 -12.875297 -3.3814166 -14.849759 4.8072243 -7.7683573 -3.8748138 5.419328 3.6380346 8.231023 0.72618514 1.9451044 10.222769 2.6480758 -3.8943236 -4.4809303 4.3008184 -20.443312 -17.67871 0.9211141 8.174104 -2.2485492 9.217629 -6.3677015 -8.532604 -11.257258 16.823736 8.854623 9.933947 7.402301 4.5996346 13.297962 2.887052 -23.307636 -11.2946415 -8.21369 -9.344907 -3.760913 -0.7967421 7.3545456 -5.312195 -7.8551593 -0.25044373 4.37323 6.5798903 5.2124743 2.0949357 4.813017 9.924545 2.8802042 28.189928 1.1484753 13.405505 -1.2683357 -7.180459 7.7474403 1.5386484 -10.382429 -0.030057698 3.702655 7.255273 -16.063305 -13.731648 -13.697881 4.4546757 -5.9739456 8.323578 -0.178927 17.457783 -8.873674 4.7849536 -14.56212 -0.55836844 -2.9733026 0.43628132 0.26603
|
45,266,594
|
L-3-aminobutanoyl-CoA(3-) is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is a conjugate base of a L-3-aminobutanoyl-CoA.
|
7.299802 19.131393 6.6027527 -7.8530874 6.032917 -24.41437 -3.922213 15.083973 5.394843 12.909038 16.859945 -13.655784 -2.5576534 7.205926 5.305313 -10.365417 3.5500844 -1.5482528 -29.99734 12.095727 -22.632586 -18.534395 -19.054491 -15.177986 -16.45278 7.11296 4.4724884 16.531164 -7.3842893 -14.944967 -0.80184466 -3.6130662 1.2600343 15.239222 18.981016 7.667728 3.8275626 17.404594 -0.05311729 5.004485 -13.874828 -0.9336339 -4.276134 -7.864011 -16.640541 1.3271627 9.199053 -0.5015769 -4.074112 7.891415 23.083391 -1.5712433 13.491463 9.572081 18.123446 -5.240279 4.053375 -2.152681 -9.855859 -11.606118 6.242488 -11.316222 9.665418 12.189308 -4.282921 -0.40140676 8.647599 2.0150855 4.7825737 1.9243072 0.056191288 8.453417 -19.507385 6.017674 -2.678698 2.0652804 -19.009491 6.526228 5.747164 7.3547506 -8.4723 -10.9425535 -2.060358 7.3507185 3.059951 -3.8754067 13.19445 8.841448 14.6313505 -6.5884333 -4.8382 -1.1412579 4.9787893 3.3028235 -8.938739 1.8560083 14.441117 -1.1000687 4.3667746 2.448614 9.403397 8.176347 -9.954242 -1.8862529 -2.3283916 -4.7196684 0.23671272 -2.554174 6.8926835 20.512434 -18.354172 -6.616144 -11.747121 -1.254106 16.014183 0.101515844 -2.1055984 -0.2633357 13.808886 11.720328 18.684395 -3.345233 -24.977266 -0.6870048 10.841377 -22.233387 28.586452 16.045263 -1.8650379 18.906492 12.987539 0.37026224 -17.29192 17.715137 22.713097 1.8820269 7.2914186 -0.7941476 26.141338 14.14128 -0.5419969 -6.9114647 4.000382 16.90293 26.36032 -21.489134 -2.8426762 25.473957 -21.038721 2.6833923 14.336438 2.0199919 -23.028131 0.94708276 -4.181558 4.3005505 17.640411 19.70112 20.604963 -10.143791 -12.663056 2.9042225 -19.369593 -11.291097 8.23187 -13.130758 26.447254 10.773386 -18.44918 -0.80911046 6.139586 12.542577 11.172579 -7.619086 1.7275426 -7.4226418 22.989885 10.02281 1.2084423 -7.140737 2.6017346 -0.28463668 -6.6827636 -3.3501074 10.953024 -0.23098983 -3.6705163 -2.1573813 4.2391086 0.4874478 15.252928 13.818816 1.8788421 -3.524052 -8.714006 4.1413174 2.131034 -3.4879959 -2.5384858 -1.5175455 -9.5584135 -10.480003 10.991662 17.530655 2.4783378 4.6692295 3.3400161 -2.6429756 13.685966 13.625509 2.924719 2.102311 -1.0601015 4.6581054 -1.6620454 11.036639 -4.286522 7.67433 12.585823 0.34176287 -1.9492887 -8.008268 -8.131094 6.6195555 -15.934605 -10.851786 -3.8347366 -0.2822218 0.18023948 -0.9995798 -1.5902594 14.076824 -5.9177327 -6.6685266 3.5711136 1.2522513 17.732967 -4.751462 -0.9157518 -4.030581 8.266221 0.8753047 -1.2305988 -7.5683775 13.054732 -1.7465776 1.7101223 -5.266046 -4.3840322 -1.3975081 14.035453 8.17244 6.385445 0.25403342 -2.8169992 8.413507 4.8197303 -19.740799 -3.0026708 -3.1533575 -0.52774084 -7.684455 -1.9773513 -3.4862566 7.286227 -3.018535 6.033324 4.5938387 10.727179 -5.8795867 -0.21466705 6.5704775 14.072592 -0.3345499 23.706211 3.0221531 0.46617717 -12.922851 -0.813141 2.7984264 2.4282422 -6.864256 -9.847996 1.2200352 14.274105 -8.670573 -1.2362959 -6.97051 7.680449 -5.7402744 17.677235 1.0656626 14.436559 -8.112645 3.3741422 -17.860815 -4.5055747 9.150464 6.3435445 7.526421
|
91,666,323
|
Sodium alginate is a copolymer macromolecule composed of homopolymeric blocks of 1->4-linked homopolymeric blocks of 1->4-linked sodium beta-D-mannuronate and sodium alpha-L-guluronate residues, covalently linked together in different sequences or blocks. The sodium salt of alginic acid. It has a role as a hematologic agent. It is an organic sodium salt and a copolymer macromolecule. It contains an alginate.
|
-0.39136198 2.9274004 1.993974 -0.5616143 -1.6988723 -9.941605 1.4826353 -0.36266977 5.108577 1.8855811 -0.2672368 -2.2524521 -3.916745 2.0450463 1.001699 -1.2560313 1.1824179 -3.0593472 -8.888765 4.2248926 -3.4758577 -6.5785985 -4.3149033 -2.692133 -3.5930784 1.7740941 1.1441264 1.7643694 0.92369616 -2.1501572 -0.37543148 -1.082287 2.0392783 4.2682104 7.389111 0.58438396 -1.4466954 2.9231362 1.6151245 2.2330053 -5.3662243 1.0165236 -0.76900357 0.72033507 -0.9161228 1.2111651 0.09693143 1.9351897 -2.0550222 7.5025325 4.127294 -1.0556419 4.1698484 0.76381624 6.603706 1.1671332 -1.5409892 3.2689629 -1.6487981 0.042381823 2.5610745 -2.7261255 0.0979083 1.1389086 -3.043108 0.70441616 2.0339034 2.6092196 -1.040519 -3.8462389 1.5518407 2.6193042 -4.556236 0.3755235 -0.76257247 -3.6911266 -7.05077 3.6000192 -0.05861225 0.94394344 -3.260923 -5.232991 -2.6921723 1.1202788 1.7306422 -1.3259869 2.7709138 2.3981423 1.6240079 -0.3315301 -0.35911936 -1.1094766 -1.6672417 1.8857901 -1.2420063 -1.0501366 4.1560626 1.317372 -0.28749478 -2.3662548 3.8622723 -1.8421981 -5.732677 -0.39762142 3.9807355 1.0213684 -1.1072285 0.8166181 0.6479741 0.8099529 -3.666687 2.2910793 2.4910526 -1.1316584 6.0507736 -4.001647 -0.9545845 1.4709631 4.5227013 3.1192496 4.75228 -0.58018494 -4.5270834 -3.1255226 1.6603774 -7.049483 6.4427543 3.9154418 -5.495958 2.8882427 -0.23407742 1.838117 -4.528523 5.0279174 9.129889 2.0869646 3.374869 -1.4898876 6.8532214 4.8770366 -2.492242 -0.42481494 2.2475455 2.1922855 9.041652 -2.5507472 -3.314457 5.622609 -3.592915 0.3469434 3.6467605 1.1455737 -4.152538 -0.010700643 0.6206354 2.0540018 8.1726265 1.8290114 6.306542 -2.2101905 -7.6748004 1.4433542 -2.67139 -0.7747528 1.8483841 -2.752955 12.091609 3.0720522 -4.710551 -0.18245576 3.1861317 4.1828594 3.060962 -0.26730806 -0.34847096 0.8963015 4.4266224 5.027523 -0.22014047 0.17469403 -3.3700807 0.6809015 -5.5160236 -0.33175802 -0.49741006 -2.5695653 0.8570782 -3.2602324 1.210355 -0.4630686 4.0398045 3.0920417 1.6255982 3.2336338 -1.1492273 3.219586 2.1435971 0.88848686 0.19954884 -0.27811146 -0.25175193 -0.3921102 2.5689573 6.3562284 1.2026386 0.020099781 0.42646182 1.0381063 1.260396 3.9667907 0.42410123 -0.14950465 -3.2352781 -0.4143283 -0.42208835 2.5992904 -1.5755101 -0.29044306 1.8074882 -2.0854855 -0.3524328 -2.293291 -1.0993779 4.4074926 -1.7152759 -5.0500417 -2.6505551 0.35771364 1.5630304 0.46730024 0.5688735 2.1033096 0.74128413 2.035058 -0.8582431 0.014998328 4.3241854 -0.544627 -4.0297937 -1.9887545 -1.3181735 -1.843373 -2.9252546 0.17167217 3.745724 0.48793295 1.1818285 -1.1936345 -1.5420195 -1.5557091 2.3228638 1.8616109 -3.392979 3.6340294 2.9314969 4.220314 0.7528186 -6.565927 -1.6508491 2.2186894 -2.7139642 -1.8831918 1.673321 0.8586464 -0.62612146 -0.8426366 2.7920918 1.6914926 4.3795376 0.15250148 0.4828232 1.0559205 2.00616 2.4493396 6.161794 5.8073645 1.2621932 -2.5492325 1.2221514 2.4446177 0.3495701 -1.9167404 0.23032394 -1.1520696 4.4233747 -3.6999207 -2.675589 -2.1921215 4.6609564 2.1352406 3.5955815 -2.641505 7.3236184 -1.2666152 0.34379238 -6.652888 -1.1110821 -2.1261194 4.9756413 0.928282
|
91,145,095
|
Alpha-D-Galp-(1->4)-D-Galp group is an organyl group consisting of a D-galactopyranose having an alpha-D-galactopyranosyl residue attached at the 4-position, bound at the 1-position. It is a subsituent group from an alpha-D-Gal-(1->4)-D-Gal.
|
-0.54023874 5.518443 3.1065955 -0.66865647 -0.6041589 -14.83945 0.16953225 -0.31130978 9.226797 3.8093333 -0.64061135 -4.534849 -7.4313946 6.879761 3.642967 -0.6335777 4.8914876 -5.5081544 -18.54752 8.794718 -4.290681 -10.723323 -8.544842 -3.9798737 -7.4585285 1.45815 0.6734444 5.4706955 1.4502635 -3.22368 2.8370347 -1.3592894 2.9644194 6.91679 13.877694 -0.5773091 -3.9721706 7.0337973 0.4299124 -0.47878027 -10.117855 2.675192 -0.58224654 1.627391 -1.801191 0.089946985 0.49124628 5.496483 -1.4330175 16.090027 4.968202 -3.1915689 7.073751 0.43391186 9.728697 0.53795826 -2.9217224 7.363456 -2.8790534 -1.499488 2.9555035 -6.442082 0.1359162 4.9357257 -3.7650433 -2.201169 2.9873676 3.855827 -0.9096731 -6.978783 -0.16725804 3.7607079 -5.647223 3.3900094 1.5281484 -5.32337 -11.496726 9.681039 -0.7985755 0.76371 -5.569572 -5.7369924 -3.467234 1.6619666 3.174203 -1.51525 7.5726 1.2096057 6.302562 -3.248633 -0.09496525 -1.3467351 -0.53698957 0.9990505 -1.4462442 -3.2845113 5.7277 2.445447 -0.2628911 -3.3023663 6.8531184 -0.8424258 -10.274435 -0.73674107 8.062617 3.7158391 -0.42423362 1.8755306 1.4648249 2.9700153 -5.2491045 4.4500833 4.614631 -2.244328 12.638059 -8.071675 -4.201648 3.4360082 8.340615 5.9925036 7.2859874 2.5069063 -9.610826 -2.8861322 4.4009824 -14.61642 10.54983 6.558687 -10.022957 5.5807476 -0.98219514 2.9222054 -8.818374 10.272476 16.064833 3.8448162 5.5162497 -2.1721115 10.681089 10.243845 -5.9834094 0.97403985 3.2856317 2.876085 15.523951 -4.6451254 -6.4805126 12.304469 -9.805376 2.3622441 7.036415 3.0025828 -7.0928335 2.4224 -0.23164904 5.1574945 14.366151 7.5495615 14.2208 -3.7158213 -13.408053 0.053570844 -5.826532 -0.8497893 3.2593677 -1.7797776 21.322716 5.293814 -6.9885783 -0.8719379 5.818792 8.51377 6.1113844 -2.8632214 -2.75627 1.0040731 8.685266 8.477256 -2.287041 0.027941346 -8.296178 1.3247287 -8.146066 0.28586355 1.0670727 -2.838709 5.023764 -7.4166145 2.0895925 -1.0930521 5.220129 4.149141 1.4498961 5.033802 -0.14422871 6.858444 1.2812865 0.8715648 1.4438553 1.5570476 1.4833992 0.048943743 4.595971 10.209909 4.5722055 -0.58479214 -2.1279523 -0.096784964 -0.3908893 6.4342384 2.0797522 -1.8075964 -6.4177046 -3.219417 -4.1739855 6.356708 -0.47623256 0.21337044 3.110028 -5.7144337 -1.3148202 -2.4176352 -0.3793084 7.4173894 -2.3392787 -7.7439013 -7.244113 1.8660761 3.5897183 1.5900285 1.025554 1.146821 2.779734 2.786364 -2.129932 0.56160116 8.320252 0.48792768 -9.804218 -4.4332294 -3.579795 -2.49746 -1.4757177 -0.20175728 7.045221 2.3740416 0.9339435 -4.1498036 -1.9092056 -1.8140306 3.0081687 2.5008183 -5.314882 4.0532875 5.5598435 6.29432 0.63752717 -11.731344 -5.6088076 2.567222 -6.666128 -4.7576284 2.1605587 -0.08595827 0.9257462 -3.9369242 5.6982346 2.848771 6.8923726 -0.21583486 0.9713098 0.89520586 0.289276 0.22724676 12.379468 11.328266 0.20716245 -5.4552298 4.104775 4.704156 0.97725034 -3.072987 1.0433344 0.07855904 6.6178036 -7.650952 -5.5504527 -4.024516 9.378376 3.027525 2.5910397 -4.4907746 13.793922 -0.8228796 3.4010725 -11.378611 -1.1401292 -3.410885 5.9858847 3.4360983
|
24,755,587
|
7alpha,12alpha,24-trihydroxy-5beta-cholestan-3-one is a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 3-oxo-5beta-steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
|
5.837419 6.9183526 -2.5369897 -4.10103 -6.178052 -8.923398 -4.6828337 0.22762209 2.0782294 7.964203 5.645749 -10.435987 -2.853406 12.245303 0.70291424 1.446418 9.4148655 -4.0238004 -13.021952 6.557207 -10.162925 -11.123951 -8.769136 -3.7508888 -10.610699 4.068893 2.706581 17.009823 -1.0914173 -7.835834 2.033815 0.63602257 -2.1684463 9.549162 14.657685 0.9408095 -3.2852554 5.0460434 -8.423078 0.7401478 -6.6431913 -0.014960095 8.656281 -2.3031323 -5.1262703 -3.0358953 3.5509112 0.73484457 -1.257232 8.729162 6.774633 -4.3366017 6.6602306 -0.9457919 4.5792665 5.7286544 1.8955046 6.604122 -2.2022297 -1.994139 5.2875705 -9.44058 -0.54275167 13.396152 -4.756302 -3.1745489 4.8502674 7.545799 1.0734009 -6.238907 -5.2310514 6.4740605 -9.272792 -0.08679865 3.6469398 -5.616275 -6.3525076 10.059353 5.012963 6.0810537 -4.701595 -1.8841753 -1.7561964 9.946963 2.9566798 -9.560669 6.909973 -3.2869506 15.639063 -5.9706964 3.861247 -3.0868976 -2.7996342 1.3379116 -3.829078 7.761082 -0.38143104 3.0699353 -4.8762913 -2.5514987 2.483999 -7.7078323 -10.271697 -0.5102584 7.8577156 4.0091515 -10.186548 -4.845404 -6.6514697 9.702424 -10.614046 -0.29252636 4.1844687 -0.8933587 8.024952 -7.510851 -1.0602443 1.9916861 7.969133 9.675986 5.3130016 4.1725063 -6.7409363 -1.8170915 7.2498665 -13.569353 13.203474 7.7933207 -7.460672 8.339616 6.678786 2.182614 -11.453551 3.323055 11.016766 0.7886632 5.4851584 4.9586964 11.114114 7.7466516 -8.515459 0.51770663 0.74221325 5.76015 3.3401952 -5.5681033 -7.7990236 6.4088173 -6.1999784 0.107176214 -2.4933496 -2.9119318 -10.994152 3.2669556 4.441222 -3.847531 8.098198 5.7756352 8.430038 -4.4751387 -9.419804 1.5964139 -7.7046623 -6.353001 -11.908678 -2.0373902 11.882902 3.9443772 -7.256707 -2.706838 -1.4967713 7.843745 1.3410091 2.6202798 -4.688147 -4.3102145 3.2633114 12.766236 -4.9096937 -1.0792137 -2.256765 5.60992 -8.153813 1.638918 5.957064 0.7859901 -0.676092 -0.6988303 5.017109 6.1720734 7.548199 9.261356 4.6332736 -7.869213 3.6984923 3.1550074 6.527675 2.5756412 2.880409 4.6429973 4.6016726 2.6367054 7.3839655 8.532522 6.2138715 4.3871884 3.3718967 -1.5253965 3.1513634 5.6483064 2.9077501 -2.8396564 -7.4701986 -5.053573 -0.7753359 5.3215647 1.3104484 -2.4671478 0.05423916 -1.7266859 2.612667 -8.139175 -3.7176073 2.1489356 -3.2550848 -8.312562 -6.5397506 1.8733151 -1.7301178 6.9882064 3.1965926 0.52717817 2.5982778 0.21520805 3.4595258 2.057698 6.5405765 0.9135165 -1.7776756 -8.931563 -7.5983615 -1.3366989 -3.847804 2.0871353 -2.3218784 0.7066721 -2.3027966 3.4831476 -2.7247357 -6.3468432 5.2227483 1.758641 -3.4573836 4.937235 0.4655061 7.151495 6.265833 -4.7073026 -1.2001511 5.38825 -5.7730165 0.8075186 -4.395936 2.5693388 -3.670873 -2.097223 3.1036077 -2.5239072 6.773433 -2.0255637 -0.3236583 -3.6221275 -4.540702 4.995313 11.879146 1.1549549 0.036097705 -2.7480726 -1.7793574 -6.6428623 -9.206936 -3.2057142 1.0890115 2.3234563 3.9725068 -8.795123 -13.105133 -2.3592296 11.947178 4.192847 3.146515 -2.4794512 16.48853 -3.1699455 -5.9846168 -15.645115 0.8941594 -2.840066 2.2955906 5.3095384
|
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