CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
| Mol2Vec Embedding
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68,158 | 4-methylpent-3-enoic acid is a methyl-branched chain fatty acid that is pent-3-enoic acid substituted by a methyl group at position 4. It has a role as a bacterial metabolite. It is a methyl-branched fatty acid, a volatile organic compound, a monounsaturated fatty acid and a short-chain fatty acid. | -0.52183163 0.73413634 -1.1722538 -1.7876151 -2.09176 -1.9196827 -0.45176464 0.79288083 -1.0373707 1.9979624 1.710284 -1.8452947 1.2811412 0.7339846 1.0408652 -1.4786528 1.1351417 -0.9537275 -3.610671 -0.3544845 0.37705153 -2.1577203 -1.095767 -2.9651392 -1.0297214 -1.0207481 1.0336107 3.8645349 -1.0643272 -2.0940437 -0.8422886 -0.50538987 0.6551465 1.24346 2.1157012 2.369415 -0.24449404 1.8327005 1.0560927 0.88372695 0.562636 0.7303601 0.0060652047 -1.645639 -2.0795093 0.6241292 0.33016688 0.08632967 -0.02993625 2.0228744 2.3666568 -0.7179581 1.6462685 3.133148 1.4934946 0.074800186 -0.48336682 -0.8108116 -0.27915382 -2.199277 1.3553811 -1.7080474 0.81152976 3.152823 -2.6229072 1.3696654 1.3996786 -0.46029073 1.2040483 0.015099704 2.0897484 1.5684582 -2.9929898 0.22934735 -0.64109117 -0.5142387 -2.3377311 0.7893829 0.84569687 -0.8691225 -1.6902176 -1.041465 -1.0063548 1.8562297 1.4912109 -1.1111605 -0.77710086 -0.5862452 1.0351399 -0.34975892 -0.88557607 0.43664342 1.9274485 1.3724718 -0.16926105 0.22414269 1.2723683 -0.71161276 -0.026303858 -1.302413 1.2809079 -1.1859405 -2.0029066 -1.3753887 -1.3605682 0.6941501 -1.2141203 -0.17693055 0.6628146 1.1986897 -0.72803307 0.00855748 -3.042922 -1.4083158 -0.717469 -1.5279024 -0.15098429 2.2666063 0.99077463 2.9467454 1.0356121 0.57064307 2.050295 0.30165794 0.4334871 -2.993632 2.62521 2.557501 -1.0837407 1.4524375 1.4581072 0.27716503 -3.3071768 1.7880235 2.3166902 0.11984907 -0.43382257 1.3114393 6.223625 2.5041366 -1.5941325 -0.4501349 -0.9714904 2.4181192 2.6323855 -6.0911317 -1.3755485 1.1124185 -2.5484126 0.73419464 -1.2592564 -0.64431113 -4.2022634 1.6438459 1.7123079 -0.14724573 2.0424068 2.8736696 4.051837 -1.7010866 -4.4628634 0.9596479 -0.4098741 -2.4990005 -0.16686167 -0.92697465 2.1181521 2.7792785 -2.6113663 0.5365948 0.96859896 3.1995687 0.9419615 1.3324192 -1.2866697 -0.6072114 4.047762 3.6295288 -1.3511729 -1.5109605 0.60944927 -0.6745805 -3.3470426 0.3930224 2.0778556 0.8061606 -2.7322185 -0.01906044 0.1120048 0.47997788 2.0868304 2.8270903 1.7984643 -1.0023613 0.3699344 0.9462852 3.121152 0.53536487 1.1230924 0.7358808 -0.8863293 0.30969974 0.6312908 2.060334 -0.8992487 -0.62771064 1.6131372 -1.3533635 1.0280511 0.58272904 -0.7397991 1.0251079 0.4204135 -2.3737178 2.6548202 -0.0045048892 -0.20360345 -1.2650362 1.8832731 -0.035702482 -0.22247776 2.8580027 -2.2315693 1.9046799 -2.8787973 1.6332302 -0.97195894 1.7642787 -1.2154235 0.879735 0.7094287 0.8986412 -1.4994649 -1.7590582 0.83064276 0.3129383 0.59750223 -1.1855973 -2.6556475 -2.1655982 0.072415575 1.3985972 -0.1400708 -0.33894083 -0.42552325 -0.39218217 0.027813137 0.1433476 -2.1252294 0.70981395 1.7161604 0.44398767 -0.80788493 0.45058423 0.23056787 -1.1287184 1.7950702 -1.0046705 -0.54619277 -1.0621198 -0.5469198 -3.17934 -1.5384192 -0.44288462 -1.331188 1.9615861 1.652481 0.92745566 1.3956599 -0.8234922 -1.4558656 -0.40945137 1.4687539 2.6939187 0.24073839 0.6399715 -0.86154485 0.6921105 0.24652869 -0.46471214 -3.987803 2.9629848 -0.44039378 -0.54257804 1.1876347 -0.9188764 -0.004400663 0.48496985 2.7990806 1.3196044 3.5598168 -0.25711757 1.9899881 -0.15512057 -0.8646179 -2.8019962 0.18538937 0.36396936 1.8115094 1.3035167 |
11,158,353 | Fluopyram is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-(trifluoromethyl)benzoic acid with the amino group of 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethylamine. A fungicide used for foiliar application and as a seed treatment in order to control botrystis, powdery mildew and other diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an organochlorine compound, a member of pyridines, a member of (trifluoromethyl)benzenes and a benzamide fungicide. | -3.3781302 7.6911783 -2.9938622 -2.0884676 5.0566664 -4.0910826 -13.888718 1.0252135 -5.123513 5.232952 9.325898 -4.497992 -1.8695179 9.562295 -1.3247933 1.1100574 8.283846 -2.988449 -14.209472 7.72196 -15.043759 -0.80763835 4.050287 -9.56861 -5.14914 0.08986827 2.6654487 6.1681113 2.406507 -2.9784997 -5.129634 2.2423923 6.146111 8.90698 -2.8346295 5.5250864 13.688003 3.358871 -2.1559954 0.060551547 -7.2573643 -2.7256157 0.020895809 -4.3447223 -9.111013 -4.534536 9.21138 -6.9456186 0.18780908 0.932091 7.201371 7.4812307 7.9527855 -0.13332567 -1.3585694 4.0030727 0.87474614 -8.360658 -6.795619 -3.6176805 4.741964 1.1237477 2.9644356 1.1745293 0.37601355 2.2546139 3.3536596 2.0761695 2.8684843 3.648047 -3.49429 7.27707 -1.1311872 1.2242439 -4.770765 -2.892755 -0.14171675 3.1338785 12.650001 2.1613626 8.27578 -3.9867213 0.16233796 -0.7762813 3.078187 -4.442231 2.1638372 1.298621 11.81685 0.6015915 -8.645664 -12.096263 3.1692674 1.8823438 0.21782817 1.7941588 4.6482725 -0.7906442 -7.4208565 4.9173536 3.1314564 -0.8805312 0.38001275 -2.4909356 -1.9663286 5.2437525 0.5675157 3.1914911 2.1556828 6.086514 -7.0223017 -3.8111124 -2.106006 -4.4336367 -0.67470884 -5.977253 -3.997568 3.2288277 -0.47086534 4.30116 7.921264 -8.576316 -9.316685 -4.39375 3.3307405 -7.7028213 10.805369 8.118597 2.1754663 6.2997417 8.311782 -5.6465187 -14.050791 8.8390465 9.233196 7.41136 -1.7986302 -7.796304 2.8121378 4.315209 -0.8637072 2.4421768 5.2169995 10.265607 11.592012 -16.961653 -5.4140916 7.3673434 -10.518579 4.0547147 6.0222135 -9.690631 -6.4982414 6.908467 -3.8532972 -3.6169817 7.5397825 5.16185 0.8705759 -6.7871566 1.0237498 -1.7308342 -5.5827475 -1.7158121 -0.6175647 -5.9060354 14.644604 0.37856326 -5.0199804 -4.396549 -4.932725 -2.072176 12.933631 -1.6851513 11.414894 -10.165048 10.306647 -0.4539842 -6.2240734 1.3285332 14.486074 1.79378 -3.000809 -3.7532284 11.868581 1.4775064 -11.149365 3.6560228 3.3960462 3.6631591 17.289118 3.718776 -1.1533766 -10.033786 -4.125627 -3.133645 2.3708074 -2.846046 -3.624523 4.0232778 3.5044532 -5.1564727 2.4605024 3.4757292 -3.0092626 3.3677723 -4.292727 -3.9465315 8.837086 4.684794 -4.6112585 8.753684 3.9086385 5.8962016 9.842609 5.2239647 -6.721072 5.5164385 -8.665389 -2.5712752 7.374014 -9.503494 -9.857694 -7.7661486 -8.358229 -1.7370291 4.4495273 -2.5159888 4.474252 -3.5795135 4.6316776 17.28879 2.457418 -4.3428173 -0.630471 5.938865 -2.2621005 5.097028 3.6887286 0.91689414 2.2509887 -2.9979556 -2.8135316 8.782466 0.20213988 -1.4685004 9.88754 4.3852863 -9.830273 1.8310736 4.7916355 11.842637 11.914937 -2.4509323 -13.480382 0.6764117 5.9945993 -9.345289 2.2931378 -6.7844667 -2.3729234 0.85542005 -5.902827 2.2708082 -7.893198 -5.2736087 0.73793805 0.59933764 3.3383849 3.5181084 5.0797224 -1.5338339 7.7083373 8.256264 19.26438 -9.295705 2.5395145 3.6554422 -2.784499 -3.0644462 -12.493104 -3.8723228 -11.530191 7.1612124 6.449501 -1.0193492 0.042403623 -9.103487 0.6701886 1.0015701 7.6246457 5.76801 7.3405695 -4.8330445 5.8670664 -9.094112 1.8325163 11.349261 2.794327 5.2263055 |
7,075,028 | Dehydroabietate is a monocarboxylic acid anion that is the conjugate base of dehydroabietic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a dehydroabietic acid. | 4.0641847 3.9384527 -1.4747784 -3.5834725 -4.805939 -4.0892444 -4.462481 -0.23635298 -1.576715 3.8948953 8.108554 -7.5067253 -0.28501177 8.483077 2.215594 -0.27224445 6.1974025 -1.0021994 -4.79814 4.2231565 -5.430443 -5.451883 -4.7769556 -2.3160503 -3.6679144 1.3659319 -0.8378546 10.992305 -1.8152649 -5.305806 1.2024974 -1.4440243 -0.49807826 4.993272 6.267385 1.8230133 -0.009983519 2.4807 -2.5448632 1.7142073 -4.9783726 2.398599 8.670726 -4.1919885 -0.8653321 -1.6422074 4.689782 -2.5917633 -2.5529733 2.4996462 6.3158884 -2.7032743 1.7714573 1.9094943 0.020936877 5.068149 -0.10375656 2.8511257 -1.802605 -0.07335536 2.6335087 -4.216237 -2.635371 7.585952 -2.2046072 -0.36761087 1.5501826 2.6265333 0.38999024 -1.8864394 -1.9584899 2.598305 -4.816738 -3.1511304 1.1130316 -3.6610186 -1.5706593 7.6500955 5.20411 6.537084 -0.9651227 -2.7410076 -1.6148429 4.921967 2.314181 -4.7106166 0.39912432 -3.0116627 9.644548 -2.6402652 1.261858 -3.4162188 -4.8094816 2.4510262 -0.53179306 6.3420343 -0.9756974 2.0235517 -7.0349736 -0.70085967 0.18869618 -8.840341 -4.8144746 0.19922309 2.5103796 2.4362028 -5.115768 -7.5287313 -2.7769642 5.518777 -4.587707 0.073072344 -0.031551287 -0.72760403 6.913996 -3.3685505 2.1759539 -0.8801577 3.107523 6.2999463 1.6553034 1.6884211 -3.4012625 -1.4019644 7.6298113 -7.796625 7.0448184 4.844098 -0.5914652 3.960137 2.9977906 1.0766644 -10.248899 1.138129 5.5988197 3.8136547 0.6227926 0.8358338 6.5990953 4.7582607 -4.890054 -0.6185134 0.18501395 3.4245424 2.446093 -6.5877767 -5.0361614 3.1755228 -1.7265453 0.95781374 -2.3776643 -3.0972378 -7.8834696 1.4473116 3.0324125 -2.012759 2.501965 1.8073395 2.389287 -4.1917386 -1.7328705 0.5708571 -4.6061926 -3.9158993 -5.2091856 -2.325499 6.902824 2.4168832 -3.2094178 -3.1109655 -1.1741768 2.6794167 1.6696497 0.7611229 -1.3500857 -2.7421167 -0.9486327 4.2639127 -3.643182 0.185765 1.5139931 2.1829135 -5.5400057 0.55308765 3.75352 -0.33240348 -5.414651 3.632635 -0.5872092 2.8072643 7.1803675 2.8942108 3.2087014 -4.740893 -1.2955179 -1.1659027 5.944074 -0.7555047 0.9487275 0.6274749 2.205745 -1.115102 4.183404 6.335829 2.1418977 3.1690392 4.145219 -1.0411726 3.3581946 4.4704685 -0.61285096 0.34077835 -3.347672 -1.6741168 4.1952586 0.6875038 -0.952441 -1.3994653 0.31124213 2.216408 5.284272 -5.8291283 -6.026336 -2.0473263 -3.7353773 -4.6141334 1.7223514 -0.05694604 -0.4781778 2.6428533 1.2394387 4.989769 2.0724726 -3.7495077 2.1775124 1.9038655 1.3921072 0.038068578 -0.50267017 -5.436521 -2.2774448 -2.2191787 -4.480301 1.6127673 -4.323658 -2.2369864 1.5257096 5.045064 -4.160803 -2.3316033 2.7647977 4.0633874 1.3959417 0.071621224 -2.0935454 4.3822117 4.2091694 -2.7112687 2.6447756 -2.775702 -4.588751 0.79864466 -4.745 1.9263554 -6.254464 -2.0303788 0.60174215 -0.46540302 4.767556 -0.0400723 1.4898365 -2.1555667 -1.5324823 10.461252 7.721026 -3.950534 1.3905005 3.0455527 -3.304259 -4.4725633 -9.722704 -4.886885 -3.5335078 3.1409645 2.4957821 -4.211098 -4.594679 -0.28128305 6.353191 1.5752474 4.8775277 0.3024075 9.243216 -1.0710266 -2.832986 -9.505617 -0.6553005 -2.0385888 1.4964837 5.235033 |
102,571,802 | Prostaglandin H1(1-) is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin H1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It derives from a prostaglandin G1(1-). It is a conjugate base of a prostaglandin H1. | 5.148754 8.305014 -0.6835931 -4.3315544 0.34222168 -7.592777 -5.9561586 4.364285 -3.8121448 5.240562 4.4811683 -5.7787623 -1.6099265 2.9185565 -0.6656881 -2.8921752 3.1201925 3.0593197 -11.150433 2.8985288 -5.7648797 -7.3362145 -4.633263 -8.840378 -5.8269367 8.175844 2.8413868 10.303023 -2.4388337 -6.183015 0.09932446 -6.176225 -0.8200638 7.5986695 11.533818 2.6582355 -2.305985 10.329722 -3.4434092 2.7831686 -2.4354672 -4.8693185 3.7050998 0.7366508 -9.507472 -1.9203162 -1.7034051 2.2960634 -0.4583497 5.448648 6.2131057 0.6533426 8.057186 4.283672 4.241846 -3.4546852 1.2010765 -0.02291292 -0.6482846 -3.4521916 3.0680902 -9.193101 0.28529733 11.653127 2.651883 -3.2983904 2.1332836 0.50669575 3.8193574 -6.8872175 0.935091 1.8839858 -4.8836784 2.6354764 0.2694667 0.9635351 -4.27588 6.421633 1.1229768 1.1566669 -6.5131526 -3.0073335 2.617967 7.0905256 1.706109 -3.2181034 2.339158 0.17741933 9.032786 -5.5992246 2.1107366 4.6928177 4.610184 -2.2517576 -2.6707735 1.4009765 -0.77931994 -1.3098016 1.4566505 0.84999174 4.7167473 0.318569 -6.374863 -3.2841725 -1.5068196 6.3282976 -1.6046023 0.3051427 1.734862 7.7385464 -5.397145 1.3392471 -5.7527514 -1.8309124 3.981987 -2.3488736 -3.2667396 3.661243 7.320755 7.556274 9.65779 2.515738 -4.7362766 0.32131118 5.5510397 -14.745414 9.015528 9.198441 -4.5145044 5.802776 8.000885 -3.563121 -5.4657865 3.8075695 9.143215 -2.411639 4.579774 3.3845596 10.659168 2.1612988 -1.1716688 -0.25524262 2.1003249 7.4308386 8.127801 -8.836017 -3.4656508 9.54166 -7.3582892 1.3161561 1.58127 -0.42875373 -8.460844 1.6768862 -2.4648814 0.9397232 5.4776177 9.605372 11.6645565 -2.694562 -12.7074375 2.7681186 -3.1418092 -6.710616 3.5705 -1.0737588 7.5277414 8.037717 -5.980812 4.9175873 -0.086574584 7.7184567 -0.75727636 0.8093065 -1.9213217 -0.12252797 9.302019 6.383621 -5.3096757 -6.290406 1.1484053 2.2349095 -7.7667603 0.6663011 6.431173 2.7092898 -2.8976972 -2.8211346 5.8653264 7.836573 5.1553726 9.587025 -2.2925375 -1.0482198 -0.2855738 5.0567417 3.7487967 4.985997 5.3106275 1.9833193 -1.7595581 -0.022570074 2.2764297 4.33136 3.780211 -4.66026 0.7752987 -3.9076998 1.2693223 -0.43191767 -0.29021922 -0.9326751 2.4014533 -9.922437 1.1180859 -0.052427515 -2.9924178 -5.2863617 3.7978015 -4.4395227 -0.16016594 1.6588962 -3.0988524 5.0055666 -13.096149 -0.6395773 -7.6800723 0.116327174 -4.655079 5.9267244 2.0990736 -0.5729125 -0.20476711 -2.0966282 2.479654 -0.35304216 10.476504 -0.08802296 -5.666772 -4.195896 -0.65141165 -3.707352 -0.7848031 -2.6884835 4.299196 1.8046552 0.49017614 -1.4373287 -4.6039906 1.8110784 8.961808 1.8380913 -2.1519337 3.8796015 3.667073 -1.024619 8.679337 -5.791669 -9.228661 -4.474484 1.703309 -4.130663 -1.3898011 -3.2076058 2.117947 0.64094937 3.1440086 -6.157362 7.9240937 -2.3766444 -5.0974183 -0.9933822 2.3156304 1.2505095 4.6970644 8.770713 -0.15556574 -3.0079908 2.2079139 -4.1291494 -5.831834 0.12607208 -1.5992912 0.22719619 6.170033 0.08105686 -4.5377727 -2.7167323 7.652534 3.5428176 6.0346227 1.1811631 9.60003 -1.9572357 1.8438029 -8.405946 3.7770865 -1.1076584 4.210721 4.5734806 |
71,774,137 | Alpha-L-Fucp-(1->3)-alpha-D-Glcp is a glycosylglucose consisting of alpha-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from an alpha-L-fucose and an alpha-D-glucose. | -2.1415658 5.732559 2.8643577 -0.0075679272 0.2597891 -15.910664 1.7442669 -1.3687953 9.886561 3.077307 -1.3954644 -4.28551 -8.561262 7.569382 4.1598706 -0.91398644 4.8327065 -6.645314 -19.856472 8.586227 -4.6319942 -12.239353 -8.108555 -3.2653232 -7.451216 2.38721 0.88083434 4.4230533 1.9038001 -4.4111433 1.8847693 -0.84871715 2.3257954 6.8471437 14.332863 -0.49698782 -4.108008 7.2991605 1.2050692 -0.090293504 -9.433279 2.3817835 -1.7830689 0.69406325 -2.048205 0.020169288 -0.7633097 4.9739304 -0.28636533 16.601707 4.99568 -2.291647 7.808334 -0.5915654 11.877016 1.086219 -3.6905894 7.6389885 -2.764855 -0.8725941 3.125284 -5.8152423 0.50751036 4.383422 -4.437411 -0.549896 2.8027155 4.3675075 -1.5199544 -6.9123564 0.5778042 3.5098674 -7.3979096 3.7046103 0.87842935 -5.4541607 -12.579928 9.074044 -0.7365626 1.844719 -6.80175 -5.4346294 -3.7967367 2.2235913 3.5902524 -1.2844386 7.3264265 1.0961331 5.271621 -2.8911965 -1.0308537 -0.96332484 -0.69311726 1.5473665 -0.89212114 -3.5334797 6.2118125 3.1599338 0.81476295 -3.2498066 7.221018 -1.335032 -10.354689 0.0433582 8.8116045 3.7954543 -0.40315825 2.1368504 1.066171 2.4815652 -5.937859 5.0870876 4.229646 -2.1376622 11.316156 -8.002438 -2.9464688 3.8256066 8.153307 5.7492194 7.2968545 2.4039097 -8.865516 -3.14946 3.9224954 -14.946694 12.0168085 5.747254 -10.765066 5.9618883 -0.7320865 2.9677012 -8.970778 11.816295 16.962255 3.674985 4.5232115 -2.7965095 10.92512 10.7688875 -6.5255876 0.24167359 3.2230792 2.3253498 16.250322 -3.7602305 -6.802875 11.620918 -10.225051 1.671131 7.4176846 3.0145295 -7.4756923 2.9961371 -0.5744196 4.3287725 14.386452 6.5798945 14.350768 -4.230173 -13.26875 1.8997383 -5.7168937 -0.2704389 4.017728 -1.57042 22.044468 5.711234 -7.6263504 -0.7046113 6.5466065 9.388853 5.512938 -1.364393 -2.460676 1.2909334 8.137972 8.710623 -1.921868 -0.2910191 -9.155352 1.3946896 -8.078786 -0.42089668 0.32790855 -3.9079823 2.8614953 -6.464813 2.2520626 -1.2114961 4.9758477 4.353188 1.8927486 5.3719754 1.1418282 5.603829 1.2082323 0.8608671 1.5887192 1.3503792 1.6899655 -0.47749943 4.389252 10.120816 4.161597 -0.29790717 -2.496877 0.65587986 0.19600436 6.1438656 2.0800617 -1.5055802 -6.4087257 -2.9119558 -4.565031 6.1652308 -0.7567419 1.0560911 3.137231 -5.600255 -1.9175832 -2.312533 0.459315 7.3982625 -2.7152824 -8.305138 -7.434234 1.404678 4.4106092 2.282125 0.8887758 1.8658522 2.83342 2.40277 -2.9423378 0.26587903 8.599747 -0.44456905 -10.286951 -4.891045 -3.9692929 -1.9511873 -1.9634633 -0.5530569 7.0604153 2.488442 1.3616648 -5.3159013 -1.600214 -2.83245 2.7711592 2.6155043 -5.870985 5.5722685 6.130291 7.10251 0.008730471 -11.288507 -5.3125715 4.022767 -6.888741 -3.7220259 1.6996773 -0.09850147 1.0969124 -2.529992 5.897387 3.101572 7.147986 -0.3816259 0.773687 -0.113977045 0.11418322 0.258599 11.545534 11.1045265 -0.7753946 -5.0417576 5.0998735 4.8821707 0.50235957 -3.032203 1.5781815 0.26579568 7.218932 -6.6903243 -5.225335 -4.175774 9.6674385 3.4310658 1.9572194 -4.542277 13.503807 -1.3460648 2.4739077 -11.022974 -1.2654358 -3.4645953 5.7101493 2.6883147 |
443,651 | Petunidin 3-O-beta-D-glucoside is an anthocyanin cation that is petunidin substituted at position 3 by a beta-D-glucosyl residue It has a role as a metabolite and an antioxidant. It is an anthocyanin cation, a beta-D-glucoside and an aromatic ether. It derives from a petunidin. | -4.5464735 5.2164607 1.4615576 -3.2636921 0.8318242 -17.664814 -5.623003 0.16680235 4.511783 1.9709872 9.038594 -12.432261 -3.022553 18.151377 12.49989 0.779789 8.805543 -3.3299642 -24.4184 11.022766 -5.1167717 -12.949543 -0.6199384 -9.488384 -1.5941473 1.3603148 -0.3704476 11.956566 -1.8702257 -3.1508539 1.5075315 -1.1877362 6.973761 7.7850676 6.8035884 4.065982 -2.445748 6.0520034 2.7224457 -3.3592525 -6.82918 2.253883 -3.0003626 -8.342695 4.329438 -2.6291826 8.63533 -3.063916 3.7807443 17.824036 9.007047 -1.5109686 7.1973248 4.6215034 4.6029377 4.2757187 -9.880893 0.7752675 -4.3562765 -2.8039122 -3.8454952 -7.342135 -3.2031798 4.6668773 -1.7012472 -4.1906605 2.9049928 3.4615808 -3.0559363 1.6759442 6.051425 0.43400902 -3.7565227 3.3314097 -3.543421 -7.3024826 -14.836777 17.806852 9.426638 8.670147 -1.5780442 -8.5498705 -2.992296 0.5337958 4.027856 -1.9974684 1.9020054 -3.1983314 15.344584 -6.214928 -1.7053094 -9.011213 -0.5835537 -0.29690236 3.926986 -0.031009555 5.8553557 2.9914172 -5.4997635 -0.35731563 5.7550654 -9.869361 -14.860305 -3.3838177 9.971185 3.476648 -1.1713803 -3.4763336 4.860822 -1.7339585 -8.571012 0.84695566 -0.9107822 -1.6143999 15.798418 -9.278698 -1.0610511 0.28333253 7.3235865 11.046877 10.479764 1.2558692 -10.975358 -3.9554653 11.372987 -15.980116 10.845406 10.205144 -12.693039 4.362414 0.8564834 3.0917203 -14.116104 4.3175426 21.76493 9.663911 0.37400305 -7.2138653 11.464435 14.139847 -8.901175 -2.4304144 -1.2342217 6.2169476 20.971415 -11.632496 -5.32385 5.537801 -11.813474 3.118431 14.292992 -1.4281969 -20.645115 4.8707724 -4.722567 8.947928 15.034765 4.711785 6.750116 -11.032226 -10.685466 1.5585754 -3.952883 -3.8174615 13.611677 -4.8599935 23.112976 7.5672503 -4.2675138 -5.3623886 3.1362555 7.49134 11.134924 -4.855453 1.9039317 0.6367134 9.897804 6.3582573 -6.022241 3.4178255 -0.9899238 -2.0192442 -14.546399 -4.613152 5.9529815 -5.0175176 -4.3185153 -0.076447465 0.5187784 2.4714875 7.122128 0.74723846 2.5795777 3.901006 -8.17096 2.9652462 4.7995076 -3.5086818 -0.82454914 -2.6366205 4.8018436 -8.740312 6.2780414 6.7902594 0.74772507 -2.0181112 -4.6893888 -0.734965 5.036613 5.891984 -1.4870102 6.5081587 -4.0538645 -2.3725514 2.3435814 3.520923 -1.8366643 6.546615 1.9133958 -7.1640453 2.183973 -9.717036 -5.5118265 2.6620855 -7.1813135 -6.537024 4.3262258 -2.8945415 3.5790277 -4.8479333 5.1519203 11.069439 4.0992346 -1.2515321 -6.2427335 -0.28991112 1.3807868 1.9378332 -5.6877036 -5.326202 -0.6504568 -8.05097 -5.539654 -0.38124323 6.982443 0.14478172 2.9159424 -4.135407 -2.6578572 1.5217029 0.74283904 8.303212 1.8918247 4.675187 -0.9322605 2.591661 1.9488232 -13.053715 -0.89172447 -4.6167245 -3.9436996 -8.867225 -3.7570121 5.133573 -7.913198 -1.0851012 2.159688 2.7981422 3.4094696 5.481814 4.435684 -3.7152164 -0.9429857 13.6203575 16.320944 3.987999 4.9628496 3.7263634 6.8218975 1.8343911 -8.76059 -9.013105 -5.5441837 6.2946916 12.028289 -9.701746 2.8935368 -2.9594707 12.714099 3.1355572 1.5224125 -0.9316512 14.748493 -2.9954329 4.963206 -10.056001 2.1918736 -5.7612815 6.690859 5.5488424 |
135,509,759 | Red chlorophyll catabolite is a member of biladienes. It derives from a biladiene-ab. It is a conjugate acid of a red chlorophyll catabolite(2-). | -1.3594942 13.1760235 -10.4714 -3.2312067 -9.812224 -2.134839 -7.163385 3.3089485 -0.60272586 1.194382 5.2133837 -13.223848 8.047962 26.388308 1.840109 -6.348029 14.19124 2.6150563 -21.50216 6.2473903 -3.420073 -7.9819 -2.2492712 -11.352153 -7.949506 -0.9663532 1.6512691 16.029577 -6.887189 -8.074214 -2.9969192 -2.095271 5.030263 13.244157 10.724914 12.051576 -0.98663795 8.106379 -1.0853565 0.77857363 3.1774497 -3.1078763 -0.045723945 -15.015532 -5.721487 -4.1991115 4.7904224 -2.6078682 3.4889586 5.37272 10.991577 -5.196377 7.6691732 13.886319 1.2735274 0.10995084 -2.892868 -9.701751 -5.527822 -0.7764928 -2.825368 -1.717535 -5.8935175 12.988332 -3.3351867 1.7376907 1.4833882 12.840982 3.6085062 -3.660995 7.4816628 5.2730703 -12.759831 -8.418703 -1.976334 -5.6957693 -13.286622 17.522518 17.691608 18.877201 0.34401533 -9.747805 6.0789137 11.708775 0.020657226 -0.48342657 0.85018283 -2.9668832 12.221494 -11.922136 -9.445675 4.764966 6.934032 -0.5505556 -5.401132 9.3237505 3.1244407 1.3525745 -2.1566563 0.14809728 3.7897415 -17.410357 -17.739286 -5.999254 4.407383 2.9249396 6.2036467 -7.1822853 0.4440019 4.258431 -4.8980875 -2.6940274 -15.0483265 -9.103996 4.6443233 -4.56666 4.0324655 -3.0245576 4.9939795 13.346602 9.526854 -1.0470406 -12.530742 -7.1161103 11.399219 -18.484436 18.728455 -0.7177414 -0.39452833 10.239844 13.935586 -8.884889 -17.28908 2.195818 22.222065 3.2371604 5.1304107 0.5930103 18.702078 19.831678 -6.7948127 -5.5164204 -6.360162 10.870802 13.244633 -9.595534 -6.100464 9.53282 -12.21236 1.922585 4.307992 -0.5134536 -37.049614 3.3748019 -1.6479001 -7.182378 13.41956 9.453053 7.29648 -15.778321 -8.869557 10.59372 -8.406983 -6.3369374 9.032293 -6.40904 12.367226 13.098475 -3.8894055 -1.557387 -4.6897697 4.969081 7.9267445 -3.9967422 0.5430449 -4.1058865 8.84554 6.058946 3.2037363 6.9547286 5.448951 -3.9483767 -7.4497156 -8.344926 8.518979 -13.558842 -17.541033 10.778393 7.0600715 0.505231 13.921858 12.301749 1.236537 -4.266538 -5.520589 1.3735135 7.9140077 -7.2014856 2.903712 0.017675467 -2.3358731 -10.984632 5.857794 8.606971 -3.9546597 3.2003584 1.9014182 -8.773215 10.529786 3.298628 1.8797508 16.984133 10.70273 -3.1430483 13.110002 -2.878887 2.8681693 2.837215 1.7294844 0.43803412 1.8088021 -10.865436 -9.1040125 4.5578136 -20.176395 -4.4018364 9.652526 -10.746617 1.5822326 -10.081068 4.0639105 10.0275 5.451523 -12.050787 2.1272025 -1.408539 6.2617397 -2.986388 3.1775792 -3.2647343 3.1168756 -10.1366625 -7.5532413 -3.4218924 -1.5670491 -5.9217815 6.9040484 3.6051466 -1.3407198 2.074464 10.931468 5.5655613 -0.6871384 2.720665 -0.4676242 0.06349465 13.510263 -11.343195 -0.6631515 -11.743463 0.6447414 -11.848159 -13.753455 1.3570824 -15.251254 8.195046 5.296365 -0.59645426 3.6745994 3.5801458 -1.4526842 -1.376954 6.908974 13.616796 3.36868 -5.055377 6.520117 11.459312 3.198594 -10.848987 -22.327883 -6.2951913 -11.349352 7.587569 9.089245 -7.6574306 -1.4062247 1.0674989 14.570712 -2.7935555 1.664457 1.0605384 16.585321 -3.5617 2.4581633 -7.0719967 6.8923507 1.1980047 1.0856928 8.64918 |
72,193,737 | 5'-CUUIGCm(1)IUGCGp-3' is a tRNA oligonucleotide comprised of one inosine, one 1-methylated inosine, three cytidine, three guanosine and three uridine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-U-I-G-C-m(1)I-U-G-C-G and with a phosphono group at the 3'-terminus. | 10.7591095 101.18103 -3.1698027 6.3821783 30.662657 -138.80992 -21.197315 64.781204 78.14247 30.765776 43.76074 -80.667244 -32.71717 108.06421 23.404232 -23.491346 34.53994 -9.841425 -175.1926 81.25997 -70.02276 -69.59582 -97.46949 -35.913033 -70.0444 1.882875 -16.682451 62.783714 -7.338453 -62.10755 10.12212 10.693125 28.731117 48.572918 107.455086 5.3554673 13.950757 55.890392 10.46257 -39.251633 -46.026783 37.560394 -23.458618 -29.881828 -65.92624 -4.181748 25.177376 14.499678 6.528623 50.88517 85.12867 -24.149559 43.988396 44.62691 69.67287 -30.678709 -21.180084 -22.409292 -62.145535 -38.20018 15.89335 -31.282227 34.395798 49.96811 -47.627693 4.150818 15.242155 33.38871 21.205563 -2.350337 11.753405 20.838898 -80.87836 31.318052 -9.005564 3.689587 -92.38678 81.324585 24.593912 41.136055 -28.621569 -59.74998 9.606855 30.84977 -12.407027 -3.8840587 76.54708 35.979034 59.385567 -61.757812 -22.838694 -28.392136 26.415813 4.4607506 -36.12352 -8.190954 58.902893 -15.421662 8.073064 -10.910312 24.117588 16.991838 -93.324234 -3.796446 47.33754 -9.099109 42.22491 -10.588334 15.107852 75.920586 -60.46365 -12.448287 -23.202694 -18.448715 103.25414 -29.436949 -5.5473046 -0.14975783 88.20257 57.345257 79.73242 -8.702181 -139.0557 -13.683317 68.541466 -94.18966 143.17935 59.576027 -23.982197 86.03314 34.414623 22.708385 -93.77801 95.24895 164.87216 21.015448 59.88683 -2.230517 95.05892 105.65178 7.5423775 -26.705828 26.745295 55.88406 146.0773 -37.83753 -32.56127 132.5338 -101.0031 11.673851 96.507324 9.320057 -141.61508 -5.0774198 -25.429077 38.060482 118.04056 78.21155 94.379776 -59.296684 -57.61787 -8.373986 -127.47439 -24.711987 32.64981 -70.34857 191.93135 47.167118 -59.83802 -22.167017 41.824924 19.358429 83.340645 -47.78245 13.205307 -21.667114 81.184456 20.44144 33.821175 38.747845 -25.662636 2.7894716 -29.708462 -29.396168 66.5671 -32.08844 1.6872817 -31.85034 8.531105 -48.078102 89.065094 14.885225 16.225399 -3.9969268 -29.000166 45.675903 -0.5315994 -38.161133 -30.050442 -5.0932465 -10.010299 -55.876713 47.34236 75.045334 50.30367 36.788296 11.704446 -46.610416 47.67188 61.246525 29.902826 20.455423 -20.483027 49.830997 -9.195211 64.10591 10.27291 43.902473 24.13497 -35.796303 -24.611378 -116.66508 -33.831383 19.053312 -53.798294 -69.09649 -37.539757 -34.452618 34.33244 -34.436348 1.0903314 51.55583 3.712079 10.62642 -31.323738 -1.1745844 80.35648 -5.7294917 -28.421278 -30.468678 14.64168 -50.109993 -40.57119 -12.663635 48.38062 -13.613972 15.959507 -43.177868 -9.93074 -18.39038 52.027164 42.6027 21.747795 12.779821 9.621255 70.475075 -13.106746 -114.43875 -38.54496 -5.296064 -37.308876 -26.772367 -19.23146 19.35343 5.665087 -30.248573 21.84586 19.311386 13.581459 0.91617167 16.423828 35.413696 37.14544 -28.213179 115.64937 47.241653 22.897675 -62.691315 4.5016603 23.914877 24.5072 -60.343006 -29.539022 8.609991 41.59865 -74.988174 -14.154927 -52.286335 39.75869 -23.033964 13.543033 -36.1462 98.674416 -36.669212 19.26712 -63.057415 -33.578 4.108527 8.93949 30.905159 |
56,927,674 | Sodium stibogluconate is a D-gluconate adduct of indefinite composition containing between 30 and 34% of antimony(V), calculated with reference to dried and methanol-free substance. It is used as a treatment for leishmaniasis. It has a role as an antineoplastic agent and an antileishmanial agent. | 1.5420452 10.654041 0.6055222 -0.9766061 -11.020666 -10.3097925 2.1201966 -1.9283092 4.5189767 3.579868 5.83225 -4.873749 -5.868269 0.7087872 -1.6649237 -8.841629 -1.3992224 -3.69186 -16.02816 11.090585 -10.6186075 -4.136489 -12.557 -2.6583939 -8.154834 4.6277103 -0.57837117 2.7262378 1.9100742 -6.402839 1.1034257 -7.9357615 2.8293226 8.737419 14.806015 -0.81049156 -0.6497704 9.069098 2.9866328 8.104596 -9.722458 -0.27191085 -4.6655827 -0.298418 -0.54248595 -0.24129769 5.306822 -3.777953 -10.010569 6.655635 11.783228 -0.96532744 8.108716 5.8519144 11.619592 6.3841734 0.21880203 5.4447007 -7.8022494 -1.0741347 8.577822 -7.102765 1.6218344 8.902497 -4.9241138 2.782118 8.589335 10.51107 -1.6108594 -3.2040327 -0.068499506 3.501716 -10.655059 -3.505959 -0.86392516 -4.338644 -6.892998 5.2842503 4.5518436 6.555942 -9.239048 -9.693053 -5.44267 5.0123706 2.4026902 -11.017423 7.376861 8.794035 10.081278 3.738177 -1.6166997 -6.891197 -7.0077887 2.0630004 -8.925689 6.0802484 9.815442 -1.3193102 1.1804801 -2.4635973 14.334808 -7.2885637 -12.834404 -2.285003 3.1614754 -2.6334212 0.48058447 7.983149 1.4321482 -0.21417445 -5.2268715 4.8111424 7.374464 -1.4097431 13.74419 -3.10262 -8.223391 -5.4330854 7.6697598 2.904707 7.1101723 -0.49897057 -13.6959305 -4.099346 0.54273665 -10.816839 12.443673 9.936755 -8.454925 3.7831879 1.9177959 4.3412848 -9.496929 7.7203927 16.194044 -1.0436215 10.662717 0.075849906 15.28948 3.7667544 -3.65883 -1.2831525 4.100086 7.6193447 15.8711195 -6.9076858 -4.5054817 14.045318 -1.8313643 -0.58118725 4.4122925 -0.07102536 -12.09314 -0.24909046 0.3298482 6.3494825 18.86886 7.301808 3.0122106 -0.42070228 -9.710728 -1.3475733 -8.09336 0.008949868 5.0507684 -9.711209 23.871578 5.8735733 -8.956704 3.5276432 1.4495265 0.87567025 6.192276 -0.35463762 -2.5914555 1.2014799 14.395027 13.523119 0.63914573 -3.2388897 -5.1334176 -0.9103751 -9.828725 -2.8913612 -1.5594183 -0.3481534 -2.2194753 1.6836228 14.701095 1.2330728 9.038953 11.539251 0.5841969 8.669361 -3.7615476 6.531202 12.571498 0.8236713 4.180313 2.1903534 -2.2839549 -2.352105 7.611023 18.717909 4.959456 -3.5217977 4.018619 -0.14205864 2.710394 11.354289 0.055169098 1.5458566 -2.5976458 -1.6431897 3.5132513 4.634838 -5.3862305 4.7738333 6.8369417 1.1159879 2.0793772 -14.868858 0.5677638 13.644549 -10.620374 -11.909103 -5.160985 -1.9195637 1.6096344 3.4560196 7.0775423 10.030898 3.8061924 8.254883 6.198272 -1.7007196 4.858348 4.564909 -7.663345 -2.9037242 4.8977175 -11.996616 -12.926656 2.0167108 8.464783 -4.70648 3.8296924 -0.29337135 -11.368232 -6.2920213 10.294876 6.47551 2.8305998 13.335251 5.1191816 5.9756594 3.9784179 -14.666914 1.5853634 4.4509354 -2.2075593 -0.98617107 7.9926157 1.6252345 0.8505312 -5.4225636 3.8173852 -0.42711517 13.008119 -0.06509334 4.052926 4.328317 5.45805 5.0470386 19.720987 6.0091534 9.058347 -2.868367 -3.7115474 2.6767917 -2.1712728 -6.972309 -7.301091 5.6274977 15.24363 -12.473243 -12.28866 -0.28951403 5.6872034 2.8350916 13.653753 -13.136474 20.01662 -11.907235 0.23331602 -18.624891 -8.810163 -1.8624939 15.659177 -0.46734834 |
38,348,319 | Oroxylin A 7-O-beta-D-glucuronate is the monocarboxylic acid anion that is the conjugate base of oroxylin A 7-O-beta-D-glucuronide. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an oroxylin A 7-O-beta-D-glucuronide. | -3.2850645 6.6252933 0.71616787 -2.4768867 -1.2518858 -16.401802 -6.406793 2.2534738 3.8857102 2.5899117 7.4616375 -9.461697 -4.8290067 13.481213 7.7410474 -3.1190083 5.9962525 -2.9310486 -19.278439 9.870475 -6.7561255 -8.85105 -3.3002136 -7.5000415 -2.4198024 0.44822368 -1.5151622 8.951138 -1.5533634 -4.7023654 -0.6608863 -1.8691714 6.0698686 6.857606 7.3795385 4.8484607 0.14767256 4.908852 3.4286883 0.012388002 -5.8542194 3.8255012 -2.378201 -6.2669797 1.5136294 -2.882054 7.9835587 -3.6429462 0.608104 12.291119 10.325062 -2.2538652 6.3874116 4.6472826 4.6610565 2.045059 -6.106128 -2.3843212 -6.7787123 -0.8953377 -0.8153737 -4.5658655 -3.1171348 3.242815 -2.5634556 0.5703074 1.7913691 3.8159623 -1.1431324 1.1862379 3.2229698 1.7362813 -5.22644 2.085887 -3.209377 -6.1862288 -13.9692955 14.390117 6.2201004 9.002119 -2.8037574 -9.195586 -0.9447933 1.423552 2.0507946 -2.1445007 1.8048242 -1.3909552 11.018213 -4.3135467 -2.588889 -7.900084 -1.2836666 1.3035655 1.2680511 -0.8470404 4.091562 1.5002848 -3.922351 -2.069044 1.6184459 -8.5172825 -10.899978 -2.672473 7.456773 3.8188965 -0.188295 -6.207233 3.172118 0.49068668 -6.6548734 -0.028710425 -1.8239578 -1.5976573 13.326906 -7.244117 0.044475943 0.7392213 7.2185755 8.705327 8.463655 0.38736525 -8.376255 -5.128404 10.103354 -14.213035 10.968825 8.156378 -9.8219795 3.6057765 3.4520469 2.7920163 -11.789257 7.4034967 17.930876 7.733054 0.7963871 -6.0115504 7.373104 12.294463 -5.5456905 -3.2941823 -0.3977455 7.723051 19.224873 -8.41108 -3.0925987 5.715478 -9.07985 0.9801727 13.005844 -2.9846356 -17.13916 2.5594053 -4.1375556 4.705121 11.501992 2.3373835 6.989656 -10.688451 -10.515288 1.8034929 -5.0785427 -3.7302315 12.26553 -5.616181 21.477322 8.298519 -6.9246826 -3.7825372 3.503643 5.1479983 8.974104 -2.784794 2.3006985 -1.2509497 8.908192 5.3280277 -5.435971 1.4198115 2.1854086 -0.30145591 -12.426485 -3.169586 3.7166252 -3.9046154 -6.337387 1.2572076 0.28068134 0.7768954 8.471346 0.18461363 1.6336861 2.5013216 -7.5690613 0.78975785 4.49118 -1.0301138 -1.6914247 -1.8044308 1.1958908 -8.488336 3.8575904 9.244501 1.166243 -0.06289323 -1.1117609 -0.91524386 4.965415 6.209166 -2.5349717 5.3436766 -2.7734132 -0.16703326 3.7306192 4.5273247 -2.597737 4.7948236 0.15387535 -5.3066587 1.7728126 -10.486705 -6.2627473 0.13952349 -7.616001 -5.242614 6.227558 -2.719955 3.6117609 -4.0787497 3.4014654 11.707897 3.3584669 -1.4425962 -4.199966 -0.46135598 2.1506848 -0.015569798 -4.382164 -3.6445956 -0.891484 -8.117445 -7.202432 -0.90750074 4.5578275 -2.0984566 5.7992105 -2.2435055 -4.969065 0.38423777 2.1103005 7.2440367 2.711976 1.5951719 -1.2190679 3.6951883 4.0793285 -11.344558 -0.022833206 -5.707007 -3.5666451 -6.0875735 -3.832159 5.3818455 -7.3529162 -1.7657704 -0.8066548 2.1981895 4.3064194 5.5445967 4.647273 -2.6397028 2.543974 12.206571 16.010904 3.008553 5.543208 2.594502 3.178649 0.20140868 -8.718239 -8.998089 -6.148252 6.57893 8.895932 -6.813415 2.235331 -2.3317187 11.176797 2.2967765 3.5529697 -0.83258617 13.621557 -3.7792592 4.209795 -9.057166 -0.4520322 -3.4971871 5.171337 6.1957803 |
138,911,133 | Quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-) is a flavonoid oxoanion resulting from the deprotonation of the hydroxy groups at positions 5 and 7 of the flavonoid moiety of quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. Identified in Fig. S20, peak 1 It is a conjugate base of a quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside]. | -2.3280268 12.404549 1.6066998 -5.9153514 0.62279767 -30.771925 -7.58588 5.4550853 8.955683 5.879263 14.431834 -18.372591 -5.692163 21.658556 14.681942 -3.9124556 11.908924 -6.5048127 -37.59753 16.508797 -11.114812 -21.19113 -7.6687965 -14.545591 -6.990532 1.0085759 2.3893814 17.599262 -3.8301759 -9.164941 -0.56690323 -2.8896217 9.008447 11.141492 17.185493 5.913598 -2.2413893 11.777495 4.651334 -1.1371727 -11.1348715 4.676986 -4.2576094 -10.545011 2.8815207 -0.5361188 10.659456 -0.59298396 0.88560855 25.123661 15.671993 -2.0453482 9.662465 7.952602 9.997246 2.3665843 -13.791498 0.9328584 -6.531333 -1.9548509 -1.5770456 -8.595481 -4.408944 4.3422675 -5.6240034 0.45111117 5.7314596 7.2388554 -2.269523 -1.5011241 7.528262 0.75115085 -9.234377 5.0137057 -5.155269 -12.742257 -24.745543 25.717573 12.510773 14.153933 -4.245118 -14.128932 -4.2792664 1.5980457 5.715725 -2.930378 3.7766073 0.3681057 19.892855 -10.111294 -2.5472841 -10.887016 -1.0895438 0.7908797 1.2688539 -4.191279 11.139504 0.966658 -9.215178 -0.6021631 8.212206 -12.198588 -21.884743 -3.5939937 14.06818 5.4369264 0.63245124 -5.463543 6.419875 0.24729323 -11.348267 3.3596845 -1.374131 -3.8709407 24.060719 -12.868021 -3.2872553 1.6630961 13.785668 18.276867 16.57793 0.8100143 -17.057816 -8.610773 16.669353 -26.628683 19.190403 15.992243 -16.64268 8.462772 3.4707987 3.2838058 -21.169743 11.817696 33.03025 14.706952 2.6023755 -12.12462 17.655943 22.831352 -10.019661 -2.0518224 -0.8902594 10.904297 33.54669 -17.699286 -9.175289 14.411081 -16.974974 1.7522807 20.573202 -1.4886572 -28.533184 5.844268 -6.382363 9.585843 22.38881 9.60741 15.113972 -15.109954 -18.435734 2.5410283 -7.0670624 -5.602603 21.153326 -6.9372663 38.529778 13.151235 -11.7275 -6.45082 6.49855 13.6787195 16.260853 -6.036399 -0.60069144 0.18108362 17.35069 9.414494 -7.0123525 4.461132 -1.9258811 -2.7865477 -24.010012 -6.7293744 4.641303 -6.762186 -6.8651752 -1.5268975 0.082363546 0.08533813 13.733542 4.29526 3.8897076 8.2197695 -9.574629 5.5817184 10.138443 -3.1196196 -1.7217321 -1.3009056 1.9185002 -13.905809 7.3501463 15.247643 2.6406922 -2.4135509 -3.3799713 -4.150967 7.8327847 9.152555 -2.4886265 7.5332136 -4.4243903 -4.7025013 3.1639886 7.0267124 -2.9824095 5.0108495 3.173361 -10.528728 0.4925928 -11.993553 -10.7605715 4.9274125 -11.928341 -8.547437 3.947991 -2.5503044 7.9322367 -5.570164 6.9702964 16.731089 7.8796306 -2.0142355 -9.542796 -2.238656 5.5832243 -0.40712413 -10.916651 -9.281939 -1.6315007 -11.559907 -8.131355 -1.086037 11.002918 -0.5051942 5.206507 -5.189022 -5.7634153 1.6641808 4.4825015 12.004918 -0.55149007 5.3325763 -0.87399215 5.3974433 4.7506933 -20.722233 -2.9188268 -7.832864 -5.0897737 -14.302026 -5.505838 5.3223567 -10.405854 -2.1526766 5.7919326 4.707862 7.7790437 5.417596 7.1416426 -3.2587125 1.6682396 18.241488 25.007765 10.9000635 7.081901 2.6072912 9.38232 3.1315072 -12.484981 -12.34366 -6.6208863 9.716612 15.918696 -14.653909 1.176964 -4.857581 19.695446 8.004883 4.057722 -1.6828719 22.76413 -3.5012383 8.926329 -17.225363 2.9512162 -5.6934166 10.812428 9.3427 |
15,530 | Ioxynil is a nitrile that is benzonitrile substituted by a hydroxy group at position 4 and iodo groups at positions 3 and 5. It has a role as a xenobiotic, an environmental contaminant and a herbicide. It is a nitrile and an iodophenol. | -1.2054349 -0.02035831 -0.29938158 -4.125768 -0.11128354 -3.5310376 -2.4779403 1.1420429 -0.81991327 -0.17158206 2.6326153 -3.2457826 0.34458894 4.3106737 1.9862957 -1.9301031 3.4963737 0.9520786 -8.2107315 4.3469725 -0.90501785 -3.7620986 -2.6045017 -3.3740966 1.4632366 0.28883585 -0.35579515 2.7151086 -0.044799678 -1.5110657 1.7238541 -0.90334094 1.7569962 1.0545706 1.0721962 1.2100002 1.0486602 1.236225 1.4728891 -1.6801422 -1.9597884 -2.4783854 -2.5072043 -3.4030805 2.3950772 0.5985988 4.8050523 -2.829885 -1.226564 2.9334965 5.3166637 1.8790617 1.5197954 4.800742 -2.4679122 1.813884 -0.70387787 -0.64992714 -2.005492 -1.6541184 -0.7553086 -1.8909397 -0.57363284 0.6118113 -0.5521463 2.2611327 1.721758 -0.486588 -2.7550108 5.1952887 2.5479364 -1.0481207 -2.9193697 -1.7418456 -5.638447 -1.6323688 -1.4355279 1.3542753 5.735523 4.199092 -1.095902 -0.6518026 -1.9644086 1.1992614 0.8798887 -1.4143393 1.6756197 -0.37787104 4.718293 1.4774904 -2.148487 -3.7533796 -2.38431 0.58325136 1.2042903 2.3703694 2.1603842 1.0412043 -3.3011396 2.9939444 4.347671 -2.8637922 -3.769384 -1.441265 -0.7153858 0.14507121 0.5343477 0.6116884 0.40389147 -0.078000575 -1.1969025 -0.7450086 -0.8440912 0.20720908 2.859734 -1.6439129 1.4220723 1.1852632 0.88213104 3.747462 2.7672663 -3.3584836 -2.125784 0.10879333 3.3324971 -1.7749895 2.6351416 1.3640994 -1.9695615 -0.012162223 2.8393066 -0.69475484 -5.885738 1.9357067 6.3912663 3.3368552 -1.1098211 -4.034374 3.3150926 2.834783 -1.9668083 -0.4266944 0.38569036 0.8587241 4.9428177 -6.0539823 -1.9942248 1.7524964 -3.7966282 0.04326225 2.7841144 -2.1072612 -5.8001504 1.7699033 -0.8743124 0.97766584 3.898711 0.73145497 -3.7059562 -0.9404648 0.47242415 0.32551348 -1.2129544 -0.66841525 4.1587777 -4.1861825 6.4742126 2.3431206 1.0900085 -2.780058 -1.3899245 0.5756392 5.529526 -4.757405 1.4540136 -1.6393632 3.9004815 -1.1701883 -5.0582485 0.37939832 2.7676795 -0.20054384 -1.4107724 -1.5394517 1.9142487 -1.4614516 -3.2067287 4.2594485 0.44266444 0.66169053 3.6584163 -0.83246386 -1.4042742 -0.3309492 -4.404416 -2.4585257 -0.34103772 -1.036124 1.2154903 -1.3884426 1.6405563 -5.959552 2.2777648 -0.09658469 -1.9288074 -2.1192467 -1.5606865 0.17216952 1.4322855 0.5031368 -1.0122567 6.030229 1.0474045 3.5324752 3.7463002 0.028299823 -2.7674143 4.5781007 0.39488605 0.40386152 3.2515373 -1.4904356 -3.2631538 0.54075605 -2.536899 0.101645246 3.9295893 -2.0973425 2.283951 -1.5177782 0.6727079 5.6923494 -0.28397164 -0.56689036 -0.7124232 0.13405474 -2.774717 0.6732048 -0.21479034 0.00011404604 2.0874631 -3.6750917 -2.2848227 -1.0003932 3.1897335 0.12197128 2.4545379 -0.6309097 -2.9253092 2.3150873 -0.6757319 4.5795608 5.3937473 0.92742443 -4.345438 -1.5779951 1.9419252 -5.507654 5.407443 -2.5326521 -2.5912788 -2.9219828 0.86873305 -0.65610796 -1.4374961 -0.08342597 3.3403106 2.8043761 2.510644 0.34231192 4.3064556 -0.979163 0.69835246 7.3745356 6.4578934 -2.5448127 1.6879871 4.2199516 -0.12515146 -0.1863725 -5.3155375 -3.8074062 -7.182521 1.9976027 4.0772285 -1.5952225 1.9910136 0.1306083 2.494259 0.26389885 2.8456883 0.18194915 3.9554012 -1.9413491 0.77887344 -3.8252487 0.5111299 1.8260001 4.6568775 2.4303408 |
25,246,035 | L-canaline zwitterion is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline. | 0.37615746 1.2727056 0.83615327 -2.1573384 -1.3209956 -2.6906908 0.26777482 1.40743 -0.9053082 1.2285886 2.825071 -2.9841323 0.15720284 -1.7470071 -1.204036 -2.2666879 -2.671021 -0.24968812 -2.0684948 0.9759822 -4.2365 -2.7150695 -2.7898731 -3.294428 -1.4286984 2.096766 0.51328385 1.515085 -0.089512065 -3.000464 -1.1519268 -2.875425 0.12190405 2.390988 3.0422652 0.48375052 -0.5966331 1.8937992 1.120201 2.5015686 -1.9456565 -2.7829504 0.016419908 -0.49916145 -2.5554018 1.2742794 0.59416115 0.48156667 -1.922412 1.9164937 3.8323855 -0.41262257 1.3624259 1.1458342 1.729521 -0.46634194 1.2531103 -1.3975563 -1.4452391 -0.21131714 -0.085612364 -1.059791 1.0425662 1.6993685 -1.5617374 2.2260373 1.206315 -0.9078536 0.6748454 0.083197415 0.43182686 2.0027864 -2.0489328 -0.55822194 -2.5137696 0.7029426 -2.0053217 0.79129744 -0.7136867 2.5165408 -2.3380604 -2.1006079 -0.31693596 1.1625233 1.0142951 -1.9135084 0.8251292 2.4410343 1.0844904 1.5074496 -0.7342657 0.5283754 -0.628649 -0.006562248 -2.2321792 0.71949494 0.75560045 -1.335874 -1.0170877 0.03687256 1.8687208 0.76684874 -1.3677131 -1.612037 -1.0370114 -1.0324068 0.9537802 -1.1859305 -0.5050772 1.8856616 -1.5061911 -0.76122606 -1.9595588 1.2309625 2.2609916 -0.22813147 1.1132016 -0.3323533 2.7313266 1.7097794 2.2755835 -0.3851113 -2.9431741 -0.5590943 -0.4523814 -3.1422577 3.1364155 3.8743532 -0.13577862 -0.41176212 3.765071 -1.0477659 -2.2122676 1.4820205 1.4913607 0.8873313 0.5931097 -0.6539135 4.5635405 -1.0747526 -0.35629812 0.17937687 1.1482031 3.3329031 3.662686 -2.240935 -0.16986434 2.9791958 -0.9098625 0.7143339 0.70218074 1.343688 -2.5052495 -0.8370578 -0.004206594 1.1472884 2.966963 1.6798031 1.3710586 0.09613451 -2.7803447 0.47781944 -0.8707449 -1.8533145 1.2177992 -4.192977 3.4593992 1.3873446 -3.0347633 2.6380816 0.40570337 2.0893934 0.31667873 -0.9849155 1.0837489 -1.4565921 3.5031972 1.4444503 -1.1328882 -4.6677685 2.519897 0.48777142 -2.026038 -0.15839656 0.7617717 0.5385765 -2.0005765 0.81280756 1.5689436 2.1624959 2.765313 4.66107 -0.2168624 -0.8604034 -2.6238267 1.1983327 0.13280481 1.0897123 1.3998072 0.05403623 -3.0176919 -0.18571368 1.2345796 1.7066683 0.59855914 -0.9641194 0.81979203 -0.05714685 0.18576649 2.2115912 -0.8548758 -0.5522687 -0.55802417 -0.9187683 1.2116129 0.55827475 -2.4571812 0.5918289 1.8345093 1.1227329 1.4018513 0.663467 -0.9743124 0.6362311 -4.737057 -0.62519467 -1.4759138 -1.1201344 -2.009641 2.3532848 -0.47947428 2.9041786 -1.5866783 -0.9098118 2.0693119 -0.49282992 2.6068857 0.016813874 0.18882829 0.989318 2.2512958 -0.42503813 -0.9803453 -0.8398145 0.5610289 -1.898925 -0.6632903 0.6933198 -2.8042686 1.1506383 2.0394266 0.8382629 1.371182 2.5119576 -0.59627724 0.89726496 1.48475 -4.196512 1.322667 -0.5544607 0.34912428 -0.9364081 0.4483407 -0.5526883 1.9608182 0.5113787 1.3588898 0.65008163 3.6650035 -0.654121 -2.0467768 0.8559839 1.9372326 1.6514995 3.762245 -0.7189279 1.1748753 -0.63132423 -1.2320758 -1.8070942 -0.77586025 -1.3201551 -2.624601 -0.7402088 3.5148504 -1.0226531 -0.8156236 0.7567297 1.505644 -0.039804973 4.060892 0.73725057 1.5192707 -2.0907512 0.88918126 -2.3944154 -0.44337612 0.30803296 2.076017 1.0104125 |
72,193,829 | (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z)-hexatriacontapentaenoyl-CoA. | 13.505405 26.705078 9.344035 -17.285076 6.882236 -29.357126 -11.381022 20.45756 -7.1508665 21.547874 31.877506 -22.722992 4.5312247 5.8600826 6.3435707 -15.898643 7.740171 9.996891 -44.01389 11.693261 -23.471643 -19.293488 -16.322784 -33.171074 -22.488434 18.186789 6.2291613 32.487057 -16.405771 -21.812353 -0.026509874 -9.602749 -1.6496303 21.268225 35.24958 18.07413 -0.021983013 35.573082 -2.239847 14.015056 -11.433711 -17.138105 -6.409767 -10.202104 -29.144222 4.1654344 5.4183965 2.7050045 -7.2751064 13.490858 33.59595 6.583926 23.462915 18.316662 22.613497 -17.153097 1.568768 -1.8410143 -6.9592004 -17.247295 4.4129653 -25.908783 6.8405147 31.368593 6.036175 0.8590169 7.327922 0.24374932 11.603226 -10.453125 4.04463 1.7961466 -24.598783 13.150335 -4.348528 6.677526 -20.604483 18.51632 11.311913 8.286005 -16.729568 -10.058062 2.0870416 21.694086 5.344073 -2.7855933 12.418135 9.019156 32.180225 -20.529163 0.26580393 7.233877 18.500427 -1.8639123 -9.571376 -3.025823 14.429097 -1.3499678 11.231682 14.076939 16.920958 13.713058 -17.676493 -1.7609462 -15.802789 6.8864274 2.9836433 -0.18973492 15.821443 33.05908 -24.980034 2.376667 -26.71409 -8.475412 15.2614975 1.4107713 -11.945221 9.376832 24.30695 27.653122 40.161922 -0.009150721 -23.983313 0.23938663 22.758013 -50.187668 38.94594 33.959564 -5.6763887 33.54577 28.491262 -14.196322 -22.024197 22.019184 34.35437 -4.790173 15.580366 1.0409864 42.30781 17.647066 -7.46539 -4.3960667 7.8781962 22.338284 39.61246 -44.76887 -11.604444 41.963123 -33.861446 1.0781797 15.200444 -0.67912316 -33.128498 5.19256 -11.716983 8.924731 18.779976 33.440517 43.25053 -13.004219 -27.402271 10.100605 -24.129768 -19.688828 23.781963 -8.306268 29.094397 27.842632 -22.897028 9.126046 9.499545 23.57551 7.905441 -3.3416915 -0.4319652 -5.137523 40.73967 13.225235 -14.004021 -18.622318 2.2398117 3.3534904 -12.726129 -3.2104864 22.140814 5.8090773 -7.350325 -4.793344 10.911981 11.974607 15.774297 29.923895 0.08103151 -4.6496906 -4.8241286 11.384353 8.189818 4.1920347 6.965824 2.733114 -13.631744 -9.134995 14.993173 17.60098 7.074547 -7.703079 4.0565515 -7.7628746 15.266446 9.276137 -5.6846695 4.909475 11.377491 -12.167718 2.7156744 4.753958 -7.1359105 -0.29743373 23.406076 -7.086099 -8.399838 5.316864 -17.821844 12.425829 -42.3855 -3.3010757 -14.421939 -3.7593725 -7.118976 8.978756 2.083136 15.723537 -9.684281 -13.623129 3.7612345 1.4845201 34.117096 -7.671416 -11.320032 -8.556621 3.702525 -4.8613257 2.8938715 -11.147214 13.521594 8.159075 3.2342815 -7.554951 -9.524124 17.379152 24.4139 7.0467906 4.4911346 3.4272277 2.2206113 0.7063627 17.287682 -27.316628 -17.761372 -12.655032 3.7000642 -15.2333 -6.8874264 -10.012361 12.631447 -2.463653 12.449189 -5.0782995 22.215008 -9.972351 -9.203914 0.7725011 13.84427 3.004377 17.568604 24.610018 -4.0051913 -13.706896 13.809774 -4.6738186 -7.451152 -2.0500307 -15.741345 -0.12046018 24.616661 3.055479 2.2275789 -12.293421 17.223263 7.599464 24.478233 4.4203973 20.635687 -5.7715716 11.06144 -19.997267 4.325383 9.750835 8.438114 11.855622 |
86,583,475 | 3-methylpalmitoyl-CoA is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-). | 6.832237 21.180122 4.506594 -10.149986 8.550523 -26.402288 -3.2290835 17.909319 2.4782953 14.279006 16.30385 -19.413897 -0.6071821 7.666495 4.534955 -9.916941 5.6070685 1.2251561 -37.108635 13.784849 -22.999704 -19.386229 -18.540882 -22.657799 -17.46661 10.302732 4.293366 22.374409 -10.227847 -16.240076 0.97799194 -2.3379164 2.3532453 18.571014 22.453932 10.618589 0.49435157 25.20067 -1.5052311 6.834407 -13.254535 -3.7626135 -5.623058 -8.94869 -24.583355 -0.88350236 5.969253 2.2408764 -1.5895991 14.125114 22.969067 1.4529257 14.267948 13.671955 20.170967 -9.173267 4.1653914 -1.4706836 -7.4291043 -14.877276 3.09608 -18.537497 13.079011 23.735718 -2.0270545 -0.096494064 5.4619727 1.2879703 6.4536667 3.1685638 -0.26393935 6.274852 -23.647972 12.454258 -1.7130501 3.1014028 -17.842876 12.889928 6.01569 7.407736 -12.448344 -9.309751 -0.7973952 13.181702 3.354704 -3.7578259 14.85461 7.406855 23.230597 -12.968848 -3.2794492 1.7006192 9.807022 2.887809 -5.3948703 -0.12623972 14.401791 -2.3066142 8.598745 7.5352335 12.701119 11.90389 -13.996538 -2.1630323 -5.570772 0.49692369 1.9989314 1.7567577 8.341672 26.74746 -20.315134 -1.4882524 -16.2789 -3.1870606 14.041717 -3.7331438 -2.9847426 4.526498 16.229984 18.518282 22.72895 1.5146047 -29.22329 -0.42624095 12.097456 -28.239508 32.168873 20.625538 -3.3528259 22.628832 19.83743 -2.974689 -20.36188 21.677795 29.418587 -1.4655303 9.69314 2.5178175 34.11317 14.980501 -5.908816 -4.698307 4.134384 18.714836 32.447292 -30.504795 -9.659265 31.14153 -27.740862 5.1069283 17.451754 -0.2833063 -27.322454 6.788354 -10.280723 7.1481557 22.855583 26.19554 30.857264 -11.859602 -18.33294 2.0235631 -25.385128 -14.185858 11.564016 -10.191489 33.27215 16.668652 -17.457031 1.1206847 8.661627 17.208466 11.143306 -5.4402285 -0.43005717 -7.28982 31.371641 12.28452 -9.995804 -12.378282 2.5521476 -1.9580405 -8.608294 -0.9309081 19.770111 4.6287 -3.0133374 -3.5376546 6.1725574 3.944442 16.909914 18.73065 1.2149074 -5.8221583 -5.047156 8.052105 2.526386 0.22905383 0.50615996 -0.98450786 -11.505888 -10.89863 14.299664 18.117062 3.495369 -1.0662512 3.1572206 -3.67084 12.242379 13.548683 2.3859398 3.4481792 2.7043965 -1.0399258 0.4830316 11.799446 -9.51282 8.06503 16.964703 -3.455836 -5.9672794 -5.9456325 -10.745976 10.643315 -26.329964 -8.782028 -9.186316 2.1326613 -2.1391673 2.726903 -0.15013947 13.294891 -10.29428 -7.7350907 0.4574399 2.2561731 23.465982 -3.3482363 -5.3444567 -4.360678 4.704899 -0.8308302 1.1940733 -6.493029 14.059298 0.20834327 2.4331617 -10.920651 -6.453563 1.7311952 17.07991 7.3457284 4.7598014 2.2838202 -2.3187513 6.5014744 7.0416894 -24.056244 -8.913256 -4.0840964 -2.6053975 -11.91241 -5.0705094 -4.792057 10.146994 -3.1780708 9.278492 -1.020786 12.929729 -7.7352214 -2.7191792 2.6632516 13.04497 -1.3488512 22.718534 10.619112 -5.600175 -14.944797 4.0879703 -0.63184756 -1.9279392 -6.9707584 -9.570027 0.21602778 16.991903 -7.7735386 0.49315557 -6.7969933 12.082596 -2.7061524 18.728645 -2.5559902 18.067175 -6.9221144 3.4916234 -22.81435 0.49330187 8.114816 8.631592 10.250213 |
24,892,746 | DTDP-4-amino-4,6-dideoxy-alpha-D-galactose is a dTDP-4-amino-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-amino-4,6-dideoxy-alpha-D-galactose(1-). | 3.6282206 13.670095 -1.849403 1.6649896 1.5625823 -17.713621 1.1519177 6.79305 12.663941 3.491174 3.7505925 -8.227858 -5.6816473 15.490953 2.7069216 -1.0270182 7.796917 -2.5685685 -26.70387 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507975 1.3711119 -1.4520869 10.379245 -1.4028007 -8.510112 0.4979612 1.0799845 4.606599 9.984448 17.29701 1.7734535 -0.26823032 9.3396225 -3.31797 -3.7696006 -7.868144 6.4409165 -0.6411195 -5.022463 -8.132763 0.58899486 2.5735466 2.0679095 1.7899635 9.171866 10.443576 -5.9008665 6.999284 4.340544 11.667727 -3.443856 -4.1889315 0.29537693 -8.55911 -3.9731462 2.433435 -3.5238428 4.4760113 9.788636 -6.538961 0.06774815 1.8554205 6.7815485 3.397737 -4.281392 2.403016 5.925959 -14.070833 4.5513935 0.9772914 -3.2517955 -15.691029 11.72969 4.440467 5.7694955 -7.3202662 -8.794958 0.22591119 4.4533477 -1.3754169 -2.9247959 11.356951 2.3034077 9.441469 -8.214957 -3.536693 -0.29740423 2.531376 2.0690634 -6.237257 0.59639424 9.875357 -1.1142516 3.7088444 -2.7593658 7.147436 0.25263613 -14.0427265 -1.2987455 9.207057 0.7911437 2.3604355 -3.0364146 1.5131037 10.109222 -9.760818 0.04711494 0.60730714 -1.0355194 14.989027 -6.412178 -0.7289295 0.5625508 10.198154 6.6056457 10.150727 1.0408683 -19.062714 -2.8919077 7.6118865 -17.506144 19.155722 7.4477167 -6.773498 11.381918 5.0942698 3.2113738 -15.992664 14.707041 23.978361 1.8702736 12.083164 0.7910446 13.709366 16.633 -1.079634 -2.6753178 -0.14375785 6.056929 21.244762 -5.5358315 -6.2748065 20.114807 -13.966058 2.1994612 11.580708 4.013468 -18.583118 0.29913533 -3.1193492 5.5416265 18.053299 11.645613 13.326559 -8.022627 -12.134131 0.27299255 -18.420298 -0.7420459 3.818687 -7.9072285 25.735565 8.099831 -10.831737 -3.867722 7.760149 8.590691 9.858464 -4.61979 -1.7377386 -2.756806 14.81878 8.7981825 4.0210505 4.301231 -6.9655056 1.4047081 -6.670042 -1.5833642 6.054446 -4.140967 1.8888516 -5.7406683 2.1348257 -4.015655 8.377592 6.9084473 3.0984075 0.012640618 -2.9352636 7.981192 1.3388608 -3.6608214 -3.8033395 1.435885 -3.2364867 -6.0703297 7.6893415 11.346262 8.014232 4.2068887 -0.905057 -3.6686378 4.206749 9.28339 5.1523423 1.4176958 -5.998411 3.031733 -3.168374 6.809816 0.91123694 5.073145 4.0550756 -5.520338 -5.229223 -9.265321 -3.0449917 5.6682663 -6.851368 -11.504069 -8.01316 -2.9461548 3.583664 -2.5676608 1.0879726 6.4757686 1.4724268 2.5767496 -5.5767646 -0.6763871 11.027379 -1.218719 -6.99225 -5.8151755 -0.2784932 -5.8908167 -5.0973516 -1.385755 7.480099 -1.3659072 2.1276584 -4.844418 -1.0468688 -2.9159844 5.5225573 5.095687 -0.6420493 4.389936 2.929636 9.49129 -0.2547118 -15.784439 -4.5460486 2.0132537 -6.130296 -2.845929 -3.3124318 0.39116058 1.2208507 -4.343168 5.6526337 0.9979274 3.8297 -0.83721817 2.2785158 2.7885747 3.614572 -5.921291 14.3538065 8.537073 0.9515277 -9.396608 2.0865493 3.8978539 2.3588772 -8.275833 -3.6559324 1.7217277 5.8494554 -12.311382 -4.146891 -4.768946 8.793001 0.10950683 0.49309433 -9.148478 16.28005 -5.628257 1.1216564 -11.658357 -4.5220933 0.2780683 3.1321602 5.6662445 |
71,668,312 | 1-myristoyl-2-oleoyl-sn-glycero-3-phosphatidylglycerol(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 myristoyl and oleoyl respectively; major species at pH 7.3. It is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) and a phosphatidylglycerol 32:1(1-). | 6.4361434 13.829216 5.881445 -13.062325 2.7319694 -12.250353 -6.085374 11.073469 -7.4759116 7.4579005 14.075286 -13.218762 2.4596224 -5.093834 -2.5336785 -7.78083 -0.18787995 10.759521 -19.918169 1.0859 -11.042992 -7.175197 -0.4509796 -21.818148 -7.6243997 11.45275 0.7312019 16.733603 -11.64287 -12.019819 1.5321366 -9.910736 -4.8580112 11.004886 15.933464 11.054689 -7.343745 25.176653 -3.7651298 10.963231 -5.6966753 -13.605279 -2.9336214 -8.349362 -18.834885 0.89898944 -2.6189072 6.998813 -2.6401272 11.383967 16.33159 7.0742908 11.743035 9.836215 10.783263 -13.667108 2.772151 -1.9935188 -2.6744893 -7.532735 -2.1228347 -20.261295 3.9214416 23.595121 9.190337 1.5292189 2.5041392 -4.1383047 10.177925 -3.0315118 0.043667316 0.124497324 -11.093755 10.686594 -5.0716743 2.020627 -6.298698 12.616364 4.1366453 4.9782147 -12.211293 -3.6990643 0.518967 11.582582 3.7066157 -0.8840669 9.236913 9.168236 24.289398 -11.936231 4.0230064 9.650653 10.731111 -2.665972 -1.1946079 -0.32959175 6.7699428 -1.4245933 11.313518 11.602032 11.981394 8.637305 -10.506207 -2.8534093 -17.138618 6.579934 2.7028217 0.6488857 6.2815933 17.61271 -9.049611 5.7700596 -16.609764 -3.1403878 4.5065074 1.545457 -6.9829035 6.318894 12.304834 15.06304 22.646437 5.6390605 -13.754605 -1.5168238 9.490335 -29.232605 16.78491 23.073069 1.7825243 15.17703 20.585861 -10.75901 -9.7843685 10.293336 16.735237 -4.284151 7.949037 5.960894 26.792444 2.6280425 -12.091953 0.18510711 -0.87962276 9.193455 23.295649 -29.585785 -6.7301574 22.970667 -16.886232 3.197896 6.8883853 1.6808381 -16.029001 3.9190795 -8.152845 7.564108 12.582544 22.389452 29.466429 -3.7017996 -20.987303 4.299018 -12.0160885 -13.719668 14.99688 -0.33555922 14.737213 16.126692 -12.728345 14.30779 10.2400255 17.738075 -1.3732336 0.80639875 -6.003329 -1.9264703 28.036674 11.048505 -18.555723 -22.4864 1.3508836 2.9423878 -10.285227 2.7752752 12.605937 7.98927 -2.3561249 2.0735588 10.051791 14.65301 4.3331833 26.095604 -3.2917552 -1.2477239 -1.1282706 2.3181148 5.2783732 11.672428 6.303985 3.1728508 -14.079353 -2.173334 7.8320146 9.15865 5.642127 -10.827399 1.1570969 0.035827667 1.768718 4.6999955 -7.800432 -2.2795353 8.034504 -15.731518 -1.7773187 -0.7846917 -10.672884 -3.1229885 20.841232 -6.189421 -7.1366887 11.369206 -10.139463 10.761214 -33.853508 2.7243676 -10.423137 2.1649683 -11.275967 11.855021 3.2654274 6.610043 -9.386339 -11.104032 3.653154 0.60253906 23.76448 -1.0687156 -10.715797 -1.1979538 -0.40995884 -3.9620094 6.744728 -7.303727 9.343292 5.6678605 2.3872766 -3.7171297 -5.6239347 15.20703 11.8929 -0.73742294 -1.5172248 1.3351554 3.9120634 -5.410956 11.732529 -15.939154 -11.767216 -6.2600513 4.9024315 -10.984836 0.5944129 -8.840448 12.982404 -1.2917955 1.360128 -9.990674 14.618063 -8.5168915 -8.173601 -4.7237673 3.5982022 1.9219303 6.5956125 24.754816 -7.0202975 -12.406808 13.741094 -5.365597 -6.8969355 -1.9571681 -7.835664 -3.673322 17.980927 6.382 3.7130396 -5.7387943 12.249019 8.642807 16.481747 3.9473946 13.821359 -3.7980354 8.925376 -13.970918 5.6600323 0.3878044 7.706906 11.200586 |
25,246,091 | All-trans-tridecaprenyl diphosphate(3-) is an all-trans-polyprenyl diphosphate(3-) arising from deprotonation of the diphosphate OH groups of all-trans-tridecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-tridecaprenyl diphosphate. | 5.3478947 10.667656 -4.630569 -26.198336 -11.092395 -9.636645 -9.550514 16.590551 -10.088696 23.793032 22.171656 -15.00151 18.297676 8.976573 10.605825 -23.14202 12.163268 3.7773652 -35.539913 -17.590084 -1.035217 -16.725462 -14.079322 -27.261335 -13.95218 -1.716182 8.033561 47.216198 -16.657888 -19.99982 -6.5627713 -1.8097477 7.409113 6.7754407 29.484459 14.3974695 -0.43091458 16.28763 -0.1070088 1.0384746 13.997275 -11.1178875 -0.62910414 -22.82559 -25.495594 12.401704 1.7570537 4.6178985 -5.5900297 11.03056 25.000366 -11.700344 26.766968 26.320465 18.418688 -10.975449 -9.4916725 -9.9985895 -6.2249713 -20.382893 16.369 -19.645475 2.7935624 31.960524 -10.169008 11.765479 9.273417 -11.2885685 25.852163 -2.0789635 14.858853 13.150035 -34.56567 7.120773 -9.960715 2.910843 -20.947926 7.2698455 12.698339 -14.443599 -18.111956 -1.4107144 -9.275712 10.837447 4.4440913 0.6322129 7.0715017 -4.544093 21.05178 -6.797591 -4.019501 11.61519 28.36362 2.547239 -3.2736247 -0.37381482 20.21032 -0.038604416 13.518387 -3.6755106 11.682804 0.22884324 -21.967258 -13.080368 -17.239777 12.426756 -2.1999602 -7.098385 19.444626 16.052982 -13.486771 6.8641386 -32.744667 -4.090724 -6.2698526 -9.184806 -14.165347 7.485471 18.29954 34.631744 30.375921 3.6540112 20.61227 12.945876 5.921807 -47.126347 27.541666 28.986074 -3.8477428 27.555904 18.71047 -7.0352163 -27.609236 17.752033 27.639996 -6.6806726 0.7157813 9.727349 54.38419 26.076275 -19.754065 0.5879141 -4.764231 21.786806 19.012764 -68.62545 -6.3961825 13.63145 -41.449642 6.22799 -15.141322 -0.050320804 -46.062172 16.873283 12.613409 -4.86219 18.540018 37.937817 47.762836 -17.928501 -42.497803 13.452409 -9.873387 -27.531923 10.311151 -4.7965508 4.858253 29.920288 -24.095833 8.310857 14.2080765 31.848095 -3.675706 10.228781 -18.522068 -11.399922 36.76546 26.123014 -13.062587 -19.025146 -0.24364768 2.5501554 -22.763739 -3.8426554 24.44666 8.91454 -13.183139 2.0156648 2.1949124 7.6281195 1.3390186 41.35162 12.94575 -11.231721 0.9030581 4.3014355 21.971062 1.9717358 4.241061 13.633948 -7.3850627 0.5266398 16.313091 17.846634 -2.215171 -6.4188066 7.82803 -10.282197 11.282596 4.5575824 -20.08186 10.217005 0.94794565 -27.639526 11.092733 -9.059324 8.994403 -2.9266307 28.20455 -5.1697674 -2.2490978 27.450586 -22.156357 14.0119705 -38.399384 16.09854 -10.9179325 7.103041 -2.4570553 8.104615 2.905057 8.85277 -13.346343 -18.712618 11.222336 3.6853745 14.782598 -18.892487 -12.677046 -24.171877 -3.3961997 11.997487 1.0285296 -13.692206 -3.6845 11.45325 -0.3909361 0.8529988 -9.36953 26.105858 10.042135 -3.3397558 2.8852663 3.52329 5.827594 -8.251409 16.321672 -19.727404 -9.991559 -9.226338 -3.95463 -31.047735 -12.090793 -0.61600566 4.5411835 19.731804 10.970377 9.542822 14.50174 -9.231941 -15.021558 -5.866044 16.058952 7.711069 2.99539 23.964247 -0.9979499 -0.8138318 13.389647 0.89396495 -28.270206 26.586195 -22.082739 -7.0581875 20.600248 -5.1255274 -3.324471 -7.631735 30.478989 22.815289 27.223282 12.681599 15.597465 6.959738 0.23984309 -17.398037 4.712401 15.75132 9.288812 8.039587 |
5,280,360 | Prostaglandin E2 is prostaglandin F2alpha in which the hydroxy group at position 9 has been oxidised to the corresponding ketone. Prostaglandin E2 is the most common and most biologically potent of mammalian prostaglandins. It has a role as an oxytocic, a human metabolite and a mouse metabolite. It is a conjugate acid of a prostaglandin E2(1-). | 2.7177987 8.863368 -1.4295304 -4.1505547 -1.4629797 -6.945542 -4.602126 2.5019803 -4.6941767 5.770996 5.5782986 -6.1271124 0.21553698 4.739222 0.6342676 -1.647928 5.9852533 2.7853615 -12.402697 4.7878366 -4.2481465 -6.9474983 -2.3074956 -8.82679 -5.3620934 6.0094194 3.0391948 11.53753 -2.803362 -5.504718 -0.17007463 -4.4592805 -0.8163512 7.5895967 11.619109 5.4980693 -1.3779378 7.8777094 -3.5524695 3.3622303 -1.844003 -4.402112 1.8610003 -0.3837458 -8.412796 0.41508386 0.031753317 1.8441559 -1.1756344 6.1631 6.684935 2.1080027 6.5644984 4.444618 2.629873 -2.2941592 0.27401164 0.9228575 0.18475148 -4.055045 0.65375364 -8.483698 0.19179541 10.733718 1.2318531 -1.7633512 2.2714202 1.7162328 2.8030229 -6.922791 2.4752107 1.7816566 -5.2920933 1.4776732 0.65614873 -0.01918535 -5.2252817 8.571574 3.0972216 1.8651474 -5.3219213 -2.578338 2.3437762 7.3136387 2.0514176 -3.0132911 0.06678194 -0.45464274 9.71781 -7.370357 2.001969 2.7090409 5.198949 -1.0975577 -1.9360058 1.6010064 -1.2910547 0.12802704 0.72198296 0.23217261 3.650496 -0.82909876 -6.7171364 -2.919342 -0.69539964 5.057149 -3.2201438 1.4700962 1.3641074 7.3734317 -6.7285757 -0.6156584 -6.995238 -3.266239 2.056785 -2.1949582 -4.032338 5.628546 5.787754 7.8249254 9.176176 2.455752 -2.616308 -0.82100916 6.6032476 -13.981252 8.920256 9.831005 -6.1639533 6.745468 8.487085 -2.8787935 -5.7507 2.4379761 9.547074 -1.9617615 4.0179667 2.3045008 11.273366 4.5818515 -2.1825984 0.2711885 1.1049438 6.655559 8.3120165 -10.30426 -4.3985486 8.238693 -7.152904 0.59014136 1.0536897 -1.4503989 -10.4098215 2.4963725 -2.4170277 0.5169051 5.230313 7.4321337 11.875652 -4.682734 -11.610037 4.522032 -2.9322915 -5.361048 3.6842065 -1.4723784 8.167511 7.4866858 -5.2714524 3.3581893 0.053739198 8.388849 0.8957896 1.1035268 -1.6978202 0.35226452 9.979932 5.7301383 -5.9854326 -3.9470396 0.88613856 1.001223 -8.733782 1.3785826 6.788154 1.9588603 -2.832653 -2.481112 4.809996 6.117244 3.8725486 9.789892 1.2140682 -2.1103709 0.8345619 5.5092564 5.579319 3.7384186 4.356979 1.7753625 -0.31867704 -0.49993333 2.9176953 2.9185736 3.363271 -2.6830142 0.6968835 -3.861337 2.2951012 -0.3042236 0.6589646 2.0656583 4.269759 -7.9497375 3.0651507 -0.5898512 -1.7952834 -5.4095526 3.390928 -4.1674366 -1.3286701 3.9857426 -3.9393318 5.817183 -12.124355 0.3800094 -6.948317 1.5621424 -4.646851 3.2420897 3.5666947 0.3582147 -0.4341501 -2.829102 1.1242018 -0.8837203 8.509537 -1.6005569 -6.34602 -5.702887 -2.8342168 -2.7441447 -0.21108475 -2.206837 3.600566 1.7205346 -1.3759532 -1.2201555 -4.0273724 4.236304 8.47366 1.2781252 -2.9407768 3.9004576 3.0374997 -3.1202466 9.594181 -4.5840206 -7.1995773 -2.6380522 1.6189454 -5.091749 -3.6774712 -2.7710824 1.2271231 1.5194995 6.4640274 -3.9958117 7.3633447 -2.4571097 -3.3993022 -1.1399167 0.11077112 1.9482447 2.7594614 9.026985 -1.486287 -1.9146172 4.099717 -4.9446445 -7.735262 2.2264493 -1.0136403 1.2743679 6.448571 1.1069974 -2.1562462 -2.4901667 8.240463 5.2336206 3.721137 -1.3298696 8.678158 -1.7515297 0.9050351 -6.6555443 4.023208 -1.0221268 3.5579553 3.6880124 |
454,092 | N-undecanoylglycine is an N-acylglycine with an acyl group that is undecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and an undecanoic acid. | 0.9918462 2.41241 0.45084143 -5.2081027 1.4220905 -3.3857498 -1.3028411 4.50957 -3.8134396 2.244766 2.8947232 -5.2681217 1.3851207 -3.678777 -1.2323356 -3.9244459 -0.04531667 2.24477 -5.9744973 0.98276025 -4.101542 -4.3108087 -0.44441164 -8.876687 -0.9941092 4.807949 2.240992 4.1719227 -4.1055017 -5.343172 -0.21899809 -3.522529 0.37747675 5.217745 2.92784 4.6804943 -2.186339 9.271305 -0.38745734 6.6882186 -2.9252615 -4.086876 -0.02297099 -1.1761749 -7.2067075 0.25064716 -1.2243186 1.7941865 -0.8290504 4.5688944 4.420507 2.669179 3.538919 4.708665 3.0829227 -3.5396798 2.182257 -0.80979407 0.47861975 -2.5483139 -0.4661938 -5.883827 2.4005725 6.888195 2.130031 0.7943823 0.48597398 -0.5049478 1.9597934 -0.35621703 0.63603896 0.12927975 -3.9823604 3.2166398 -1.6248344 -0.8376277 -1.3033694 2.1079724 0.666323 1.2038225 -4.601476 -3.336349 -0.9114058 4.9938216 2.2700047 -1.2808821 0.3847449 2.470788 6.387734 -3.109451 1.0963161 4.241367 2.7862856 1.6943024 0.95327705 -0.3128621 1.4622957 -1.1448252 2.1086693 3.352319 2.9087405 2.5790808 -3.750997 -1.0014105 -4.428342 2.4530432 -0.30849147 0.10250967 1.1291025 5.8505535 -3.6431684 2.5966418 -5.0820327 -0.968837 0.5867702 -1.1669397 0.1812275 3.2568066 2.0396016 5.9023046 6.0195603 1.4537175 -4.0002728 -1.0577211 2.1056006 -7.6320996 4.9266644 6.1960983 0.52699506 4.174403 7.2421207 -2.973036 -2.9790366 3.3915 4.6563544 -1.4594537 1.9028049 1.5637603 10.534575 0.3443508 -3.2598517 0.03939855 0.43822783 4.241489 6.913009 -9.775048 -3.3468986 6.35058 -5.0139794 1.4153587 2.3372207 -0.72852236 -4.2928615 2.0256097 -3.028056 1.5109589 5.553538 6.2844825 9.012477 -1.3018692 -8.277678 0.99496806 -4.013948 -4.6428804 4.341234 -1.5920037 5.214394 5.650861 -4.521681 3.635287 1.675686 4.780479 0.52299684 1.3902717 -1.1653491 -0.5849285 8.891078 4.7448807 -7.8716545 -8.053302 2.5994205 -0.12816377 -3.8064344 2.4005446 5.405525 3.3761349 -2.2728405 0.47501498 2.4559839 5.575249 3.0853968 7.3029633 -1.1217663 -0.89024913 -1.3898292 0.7145533 1.9601903 4.7686706 3.2287157 -0.103022285 -5.201619 -1.0711182 2.0378768 3.7180812 -1.0415752 -4.4403324 1.5591228 1.4488348 0.7571971 1.890514 -1.7668841 0.25430197 3.118097 -5.3820987 2.3924308 -0.3761487 -6.350966 -2.2941031 4.8447914 -1.4673758 -1.7320561 5.0797143 -4.2985806 3.8571315 -10.083965 1.6188979 -2.3239405 2.1440625 -5.044154 3.494376 -0.47679383 0.79375625 -5.2742696 -3.7558455 0.7243827 1.406671 6.366832 0.41755635 -2.4731362 0.9144131 0.58200943 -1.1594499 1.0554613 -0.5402682 1.984424 -0.29516596 1.9423002 -1.5992167 -3.3633847 3.624272 5.794676 -0.16089527 -1.4520465 1.1398611 -0.34121108 -1.9709032 5.331876 -3.8643467 -3.316907 -3.6985106 1.4150954 -5.307903 -1.0993726 -2.1947932 2.3751843 0.21870029 1.051726 -2.9162433 5.266046 -2.6982303 -3.3419266 -1.3689171 3.0628393 3.043446 1.3430393 4.2011814 -3.4747672 -2.144195 2.4097323 -2.2716818 -4.4242415 0.24065821 -0.14371726 -1.5114616 5.51936 1.5893518 1.210846 -0.0741529 4.5943527 1.6169193 7.648901 -0.28528053 4.696367 -0.10444979 1.128899 -6.2624645 3.4819193 -0.038569383 4.191526 4.061378 |
70,678,798 | Oceanalin A is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose. | 0.887431 9.708643 0.9349539 -8.911801 0.46831724 -17.374464 -5.0792923 4.3662558 -2.5405352 5.485969 8.985073 -19.03968 -2.1063426 9.549655 2.9539282 -2.3045318 3.3623583 3.1117454 -26.79284 9.317461 -11.965992 -12.330837 -5.5356784 -20.471943 -8.502831 13.155358 1.7357148 20.521101 -6.2583637 -7.7716713 3.7778382 -6.190321 2.4509583 13.856651 18.966003 6.5496516 -9.938219 17.624985 -3.56359 5.220902 -7.1630807 -8.854776 -2.9948156 -4.9526334 -10.523141 -2.9234598 -0.67198426 3.8207664 0.349859 19.721884 11.919147 1.803754 10.449428 6.7124825 9.652981 -5.1916103 -2.4191563 3.2844796 -1.5542855 -6.516291 -3.7465708 -16.531675 0.9827882 19.391603 3.5839403 -2.6710641 2.9675186 5.033946 1.874033 -7.9194217 2.1099908 3.680122 -9.882293 6.1420994 -1.9075513 -4.7822075 -12.550924 18.81514 6.428317 8.150024 -11.146781 -6.77125 -1.6609383 11.487589 6.716101 -4.724584 7.489024 0.9757447 25.544317 -11.651925 2.0790048 1.7958051 5.426521 -0.89818 0.054351546 1.213354 2.3794637 2.5085058 1.2209989 6.927836 11.886035 -0.5594479 -15.819009 -3.571274 -0.087449044 7.7330227 -1.1970909 1.0599732 5.058138 13.275947 -11.41012 4.535507 -10.405961 -2.8666227 12.425918 -9.241673 -3.6124969 6.2053046 13.081898 18.789532 19.300125 6.7150526 -15.7772665 -1.5855048 12.145556 -30.816538 19.829552 19.685343 -9.301996 11.6648245 15.328422 -6.9616146 -13.936681 9.779628 22.370358 0.35187098 6.3235083 1.2720801 23.784441 7.4306636 -14.290387 0.18821332 3.801943 11.150239 24.6623 -23.269754 -10.77057 17.930355 -17.119146 3.1299496 8.273942 -0.6409162 -20.177668 6.9224133 -6.4275413 7.6767883 17.029621 15.95145 23.091034 -7.7568965 -19.541803 4.464225 -11.190564 -11.89097 12.200973 -1.4452504 22.96542 16.12421 -7.524942 4.792209 2.7611368 16.071495 3.7164865 -2.023084 -4.1542354 -2.4301987 20.467436 13.50295 -17.973118 -14.096572 -0.27588552 1.4976244 -14.21084 -0.8390539 13.837481 1.7514528 -2.2016368 -2.3608203 9.127097 12.5003805 8.985056 17.109325 -0.3033851 -1.4115711 -4.0905557 6.966611 4.0015225 6.3304625 7.3953133 1.3776661 -2.3710957 -3.0861704 9.96299 9.198767 6.1481442 -9.466071 -1.9509813 -1.766577 2.162895 3.2841177 -2.2995849 0.5855253 1.4654654 -12.747053 0.66517 2.633269 -7.7834625 -0.4133462 10.223009 -8.786242 -0.67175746 -0.58283865 -7.636575 7.738192 -26.068642 -3.8291035 -8.937465 -0.37130123 -6.089464 9.848278 3.4456418 7.2915545 -3.0116746 -5.362299 -0.1404573 -0.26149487 16.342934 1.2474692 -10.678285 -5.164474 -3.655405 -9.53621 -0.2331509 -3.6917338 7.1268644 5.5448556 2.0081654 -6.8227468 -6.3885016 8.719413 9.594352 5.1188884 -2.1508708 8.3289 2.509411 1.6705723 9.919241 -19.625122 -10.012155 -3.1085424 -4.0324416 -10.8090725 -2.7405078 -1.5956187 1.5088685 -1.0980557 6.2909985 -4.1668253 13.524495 -1.9468852 -5.6663895 -6.409577 -1.4585617 7.5716896 12.619028 14.994656 -0.9829143 -4.302829 10.251524 -5.676943 -13.353342 -5.946161 -7.999312 1.2548361 18.80431 -3.1611896 -2.3663301 -2.7475846 17.145882 8.564688 8.907647 -0.61215365 18.411066 -3.307101 4.579165 -17.271856 6.841196 -4.6817985 7.8833833 9.166776 |
13,548,104 | (6S)-6-methyloctan-1-ol is an alkyl alcohol that is 6-methyloctane carrying a hydroxy group at position 1 (the S-stereoisomer). It has a role as a Daphnia pulex metabolite. It is an alkyl alcohol and a primary alcohol. | 0.7186693 0.9823275 1.0150962 -3.558843 0.0017620176 -1.4964774 -1.1933181 1.4221226 -2.6135015 1.8070545 1.9287823 -4.9071407 0.07703513 0.6475458 -0.724053 -1.9894043 -1.0057712 -0.0034841113 -3.2693462 0.45060837 -3.2305317 -1.7041724 -0.8131749 -4.624391 -1.6584693 1.8071982 0.3004116 4.3467565 -2.2882538 -2.4809136 0.77901864 -2.2505448 -1.848705 2.396183 3.945068 1.9896193 -2.293358 3.9726257 -1.3290956 2.080604 -0.6157695 -3.198064 -0.31684512 -1.1136531 -3.742052 -0.03181672 -0.4692928 1.7731202 0.8403964 3.9030173 1.6546183 0.63598 1.4353365 1.8771962 0.7823633 -2.188571 1.2117229 -0.16270074 -0.21697715 -1.7484075 -1.4594737 -4.424385 1.8174661 5.3454523 1.5589589 0.41808087 0.7453347 -0.30859858 0.2647699 -0.75020826 -0.7923171 -0.054177873 -2.5101693 1.1551054 -1.0164007 -0.27015343 -0.56064576 3.6467247 0.5131472 0.5721141 -2.260089 0.6232581 -0.36647934 2.4947 1.2551168 -0.65258336 1.9407876 0.3554856 5.796089 -1.5325778 0.4346636 1.6288233 1.2864403 -1.0926859 0.38855729 1.1639311 -0.24949135 1.3910385 0.75437766 2.3823862 1.3317403 1.6101558 -2.1256635 -0.3058961 -2.4642465 1.7282631 0.13078114 1.8660194 0.34406054 3.1212227 -2.230783 0.07023454 -3.435006 -1.201091 0.629466 -0.623557 -0.334373 2.29951 1.8128053 4.158292 3.9752102 1.9798819 -2.8841732 0.82447183 0.759355 -4.518171 3.3470955 4.0310516 -0.20879777 1.259481 4.9508224 -2.3374918 -3.0366492 2.1665952 2.230697 -0.44760257 1.0929381 1.2412279 5.8941464 -0.16301847 -3.6127818 0.7103552 -0.66164166 1.6269002 3.3991508 -5.6779475 -2.0176706 3.2686245 -2.7468748 1.382477 0.31582212 -0.66582304 -3.8028388 2.153042 -0.73591304 0.03760299 2.2438035 3.7263796 5.1358914 -0.378303 -3.415094 0.39043278 -2.2697585 -3.5425076 1.8478464 0.47608745 3.0881836 3.362706 -2.0336313 1.9464667 1.3139234 4.348466 -0.8505547 0.74444306 -2.1045012 -1.2082423 4.7204814 3.3763742 -4.8260293 -6.0927353 0.36628133 0.3777207 -1.91172 0.9188233 2.8185236 1.2299218 -0.42555347 1.0373919 1.660218 3.2404695 0.86720324 5.0938797 -1.4836555 -0.08153373 0.5532886 0.4225536 0.66105026 1.9617232 1.529366 1.0949669 -1.223015 -0.3209473 2.0595975 3.073794 0.27741683 -2.2605062 0.36297837 -0.37867472 0.55047905 0.83161986 -0.900602 -0.78362846 0.6451685 -2.8133407 -0.56325746 0.06049083 -1.8661058 -0.21978243 2.508315 -1.460546 -1.5729761 0.99605703 -2.1416082 2.2280774 -6.4861174 0.49554998 -2.264913 1.074101 -1.724009 2.27458 0.34140337 0.39188364 -1.5023171 -1.7648945 1.6279516 -0.03714704 3.7418478 0.017709734 -1.3106353 0.005674511 -1.30673 -0.08518101 2.0311131 -1.0635015 1.9595119 1.7060657 0.33571428 -1.3249229 -2.1141682 1.4479545 2.1867726 -0.12544057 0.17397852 0.90648246 0.6192155 -1.8300223 1.5872698 -1.8381995 -2.363811 -0.6121061 0.39893314 -1.5419172 -0.96413463 -0.9127335 2.949033 1.0069603 1.7328508 -1.2588526 3.2017887 -0.5854174 -0.73230284 -2.444798 0.16142088 0.055764653 2.2199924 2.8028467 -0.16544023 -0.54725826 2.6083794 -1.4581383 -2.6428778 0.215247 -0.8457631 0.38118583 3.9872296 0.5090523 -0.35033426 -0.50865173 2.614699 2.208519 3.0632627 1.62728 2.618483 -1.6960285 0.1376051 -4.415242 0.8567178 0.3358446 0.8524875 2.342445 |
72,196,309 | Isavuconazonium sulfate is an azaheterocycle sulfate salt that is a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is an azaheterocycle sulfate salt, a triazole antifungal drug and a conazole antifungal drug. It contains an isavuconazonium. | -2.6523526 13.807771 -7.0457973 -7.2683954 1.9529207 -13.686074 -17.64095 7.9573255 -7.5260487 9.276623 11.187356 -12.894594 2.4047186 16.228064 4.8271523 -9.308252 5.46233 1.6935725 -25.790098 12.276564 -14.184855 -4.792517 -4.8041215 -16.313967 -8.127836 -0.62891996 -1.507195 14.136239 -4.518857 -13.092031 1.1305597 0.6786279 3.9230397 14.209946 6.6974993 8.0191345 9.167298 8.605969 -0.23617765 -4.302025 -6.4024625 3.353645 3.8339672 -7.0574865 -12.614087 -5.383097 17.920118 -11.022339 -2.625579 4.084397 16.575258 3.0775669 13.305771 8.882674 -2.6506052 1.9416745 -0.48889235 -9.818231 -10.690325 -7.163267 -1.0791036 -6.1143246 3.7815654 11.693486 -6.9934907 6.0116587 1.1643499 -1.5873762 -1.619092 7.897523 -0.6588383 8.632737 -10.740493 0.10162903 -11.45132 -0.018729195 -11.212559 11.389397 18.121742 16.114754 4.9784803 -5.718542 1.9967241 6.115292 -2.2412405 -4.2461324 5.430094 2.977581 21.736195 -4.7821746 -11.864655 -17.763845 -1.5951282 1.0990624 1.5114423 4.814898 6.354505 -2.820016 -8.41546 5.741717 0.08642431 -7.8163996 -9.95509 -4.441384 1.1815647 3.4816995 0.14942385 -2.8877797 -0.486762 11.217392 -11.108046 -7.5837 -11.572096 -11.384482 10.073595 -6.135165 6.412807 9.610749 0.57845306 16.538996 12.139597 -9.665274 -12.189687 -0.94977546 13.9848795 -15.46898 22.497154 13.1674595 2.2472847 10.4249935 16.72077 -3.2609818 -20.895939 9.100355 20.217293 5.383038 -0.38154218 -9.6078415 9.816241 8.781558 -8.260874 2.3022857 3.8861265 6.958933 19.562603 -21.21408 -9.322263 10.65699 -19.581987 4.0494223 17.063107 -13.97761 -19.474596 6.1601996 -4.483254 -4.0884414 9.362569 5.756919 6.7097406 -14.895996 -1.9699584 -1.9426172 -14.463534 -4.537251 5.8100557 -11.6474695 27.906555 8.543199 -4.6138244 -2.380121 0.6265184 -2.1041622 20.181122 -1.495282 9.882585 -10.653858 13.888901 2.3373244 -13.512421 -2.6094782 15.328396 1.5290958 -6.3074017 -4.752698 14.3050585 1.4968588 -14.596781 9.318503 -0.85412353 1.2841231 26.55036 1.6199824 -1.4061297 -6.158253 -3.0855148 -9.633188 5.5020413 -1.0212587 0.022813745 -0.26333472 6.6325483 -17.433172 7.5951276 6.9036727 0.48883379 5.830455 -0.6164747 -2.8970256 16.84041 7.8240337 -2.6566558 16.983644 8.733335 8.753301 13.489274 11.216983 -6.19093 10.900227 -2.5326555 -2.8251512 6.7037544 -21.411413 -16.626385 -5.429252 -17.436836 0.09257901 10.265234 -4.539326 5.3977094 -3.068037 4.019131 22.95979 1.4815812 -6.709004 -0.5467328 4.941959 -0.94506973 3.772007 0.83445 -1.1410483 4.9314013 -12.2846 -8.269153 2.6963663 -0.68510014 -2.4301977 12.073584 1.0746946 -13.073527 2.5785651 7.5370564 12.951604 17.055319 1.531209 -11.367109 0.27320805 9.823178 -12.64413 2.232716 -13.466828 -3.0786903 -3.6029384 -10.92058 7.1484585 -8.959419 -3.646842 -1.4041133 4.7762203 3.9179497 7.5277314 3.9834015 -1.7356896 7.2917805 19.511118 29.950277 -10.859409 5.4408264 8.619859 -1.3267109 -3.348734 -15.778511 -12.140996 -13.148973 14.984463 10.969237 -5.0409417 7.502984 -7.801496 7.291541 -0.69941616 12.794071 2.7768812 19.669956 -10.502882 4.7835274 -18.119312 0.38859457 11.831862 8.246016 7.4503694 |
11,966,114 | 4,8,12-trimethyltridecanoyl-CoA is a multi-methyl-branched fatty acyl-CoA that is the S-(4,8,12-trimethyltridecanoyl) derivative of coenzyme A. It is a multi-methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a 4,8,12-trimethyltridecanoyl-CoA(4-). | 5.4724727 20.085564 2.7275467 -11.075162 5.8641205 -26.725687 -2.046397 17.056555 4.036598 13.620555 14.196592 -21.02353 -1.3148139 10.790911 4.5810404 -10.150133 5.5341387 -2.8589616 -35.247406 14.975985 -24.192198 -19.271826 -21.720587 -20.070559 -18.664028 7.904552 5.2566733 23.43753 -9.760719 -16.361147 0.40643302 -1.3731847 1.3472134 19.113363 23.434689 10.177235 1.9396532 19.707827 -2.9108074 5.438047 -11.276794 -1.7173017 -6.046971 -10.110108 -25.032059 -1.0040821 7.143356 2.3115556 -1.290795 14.139475 21.314564 -0.7539983 12.70489 13.06633 19.724764 -6.888122 4.660072 -1.1453134 -8.061898 -15.105966 2.4673305 -17.841381 15.274705 22.789314 -5.6811595 1.0863043 8.207378 2.5594563 5.788543 3.2730558 0.015816681 10.419928 -25.559734 9.815983 -2.7841232 2.3175256 -19.902464 13.001102 6.8675246 9.6057625 -11.520615 -7.2336316 -1.5360686 11.866954 3.322766 -5.1504874 15.226206 7.1060443 23.272799 -11.464136 -5.6896405 -1.1692328 8.099277 2.8109765 -6.0777564 2.5427203 12.810207 -0.81477344 5.0256886 5.8468595 10.90307 10.949089 -13.423717 -3.080985 -2.833428 -1.1099089 -1.2347054 1.4623799 6.3780646 25.423197 -20.315777 -6.178267 -16.554312 -2.404302 12.612048 -3.9454598 -2.3042746 4.2882504 14.502568 18.35805 19.994165 1.9398813 -27.045229 1.7392277 9.638314 -25.699554 32.597454 20.612244 -5.497817 19.94012 19.999044 -1.3457458 -21.490318 20.579586 27.350796 -1.5256634 6.5706472 2.7508845 34.10641 14.433249 -5.2776475 -5.393945 3.9944618 19.298494 29.277853 -29.86704 -8.321976 27.39491 -26.938848 4.600023 14.862935 -1.8140805 -29.073797 8.414356 -6.596972 3.226154 20.948132 24.244291 27.477922 -12.073644 -16.565136 2.1142662 -23.51177 -14.438758 7.941403 -11.399817 32.63552 14.272376 -17.344131 -1.9992931 6.461501 16.758472 10.229822 -5.005683 -0.86049867 -10.4030905 28.50921 13.580912 -9.2332535 -12.622429 4.2852926 -2.397411 -7.5849495 0.05862306 19.15606 4.6506343 -2.7801867 -1.7190887 4.553126 4.016047 17.133152 17.461939 1.4106025 -8.311185 -4.626617 6.4646087 2.8300025 -0.8779645 -1.0789471 -1.0528305 -9.206621 -9.342784 14.316277 19.439318 2.6619556 0.7985038 3.7961438 -3.947791 13.912805 13.8056555 4.504668 2.8102489 -2.0940096 1.0538625 -0.7273132 12.68668 -7.089915 9.517837 15.66996 -2.0712109 -5.349785 -8.491101 -10.433303 9.259752 -23.669777 -9.537762 -8.3041115 4.106428 -1.4663543 2.077392 0.9701588 13.189718 -10.130185 -8.193982 3.2938025 1.1215223 21.067993 -4.266921 -3.784359 -5.836838 3.0824406 2.383189 0.54820925 -6.307484 14.131388 -0.9450321 -0.09383948 -10.606306 -6.3442197 -1.2996926 16.432505 8.023307 5.9274726 3.0739002 -3.3443873 6.879894 6.2544074 -20.944563 -6.548675 -0.8885394 -2.5139673 -10.121355 -5.7913327 -1.596774 9.783716 -0.79694104 10.477416 2.5437376 11.022325 -7.9441586 -0.6298952 2.2568057 12.353679 -1.9547336 26.08907 7.047903 -2.0816617 -11.290595 1.1329892 0.17720972 -2.981106 -4.956741 -8.914548 2.208164 16.417017 -9.517364 -2.7999232 -6.8186502 11.871818 -3.7723114 17.996265 -1.8484492 18.013464 -9.666501 -0.012028813 -23.852732 -2.0297766 8.938297 7.094819 9.236462 |
69,620,814 | Sambubiose is a disaccharide consisting of beta-D-xylose and beta-D-glucose linked via a 1->2 glycosidic bond. It derives from a beta-D-glucose and a beta-D-xylose. | -0.5412664 5.4010124 2.1760375 -0.27351108 -0.42809093 -14.263747 0.54043615 -0.8846327 9.422855 3.5376513 -0.9516944 -3.9335046 -7.376264 6.816787 3.4703386 0.11451551 4.833053 -5.865085 -17.758335 8.219983 -4.079647 -10.964177 -8.237728 -3.4654133 -7.3755827 1.7988268 1.0241812 5.2671566 1.924616 -3.0225885 2.7396226 -0.99299157 3.0363228 6.6943026 13.325782 -0.776576 -3.6732485 6.5075946 0.31351572 -0.5037042 -9.952366 2.3502762 -0.67497087 1.514681 -1.569937 0.10014412 0.3966621 4.5018044 -1.9016186 15.414293 5.071225 -2.960472 7.086114 0.22778577 10.022839 1.1750827 -3.0089846 7.7778287 -2.6367712 -1.1115576 3.4116178 -6.3571534 0.16432613 4.996045 -3.8729384 -1.7793303 2.9170117 3.8652372 -1.1532451 -6.938502 0.2761818 3.2820728 -5.7455096 3.303668 1.6769507 -5.1550117 -11.56183 9.177495 0.14846957 0.9867764 -5.850927 -5.845757 -3.231464 1.7705348 2.8349092 -1.703927 6.72294 1.0605915 5.8220615 -3.0394995 -0.10691334 -1.6328975 -0.7975677 1.1505303 -1.8160192 -3.2019174 5.7278867 1.8389702 -0.18520994 -3.3552313 6.666837 -1.0396098 -9.955624 -0.81235784 9.087671 3.4371717 -0.9154456 1.8997761 1.2058558 2.5961123 -5.328588 4.320577 4.440252 -1.588664 12.001198 -7.6564336 -3.7024076 3.8020866 8.330018 5.4156423 6.807261 2.124624 -8.801074 -3.5976236 4.213074 -14.001407 10.092953 6.27787 -10.238257 5.289136 -1.43984 3.0918784 -8.590111 9.921663 15.629305 3.6192737 5.061247 -2.6810005 9.946517 10.015042 -5.330738 0.603624 3.3390121 2.511063 14.44714 -3.835068 -6.1777873 11.053884 -9.063747 1.5670917 6.676964 2.9518 -6.2646976 2.156281 -0.113364704 4.6722903 13.991564 6.6309323 13.311275 -3.6966124 -12.929308 0.5224597 -5.616837 -0.45595407 3.0260868 -1.6807263 20.49783 5.0868125 -7.162913 -1.3658766 5.88959 8.266325 5.833495 -2.1897256 -2.2215676 1.354154 8.050971 7.9763465 -2.394207 0.445884 -8.412935 1.2269812 -8.281725 -0.041509658 0.9733369 -2.6934462 4.478529 -7.17063 2.0555234 -1.3354115 4.8625035 3.8601265 1.958041 4.8742566 0.2977135 6.3661575 1.5044874 1.233397 1.5821555 1.157604 1.4895545 0.009336958 4.2301254 9.445969 4.5205545 -0.32026297 -1.6298763 0.15865268 0.031869065 6.067811 2.2066548 -1.6321404 -6.2709084 -2.5663922 -4.0241346 6.2205186 -0.2891422 0.01824031 2.7114751 -5.6156073 -1.0715356 -2.6662428 -0.511101 7.28597 -2.2033134 -7.75846 -6.5513763 1.8627273 3.6862774 1.2904811 1.3951467 1.3100618 2.691945 3.1052017 -2.3676858 0.59149367 7.776645 0.33174103 -9.196285 -4.4018717 -3.6738207 -2.2958236 -1.8177825 0.24722157 6.9155107 2.0941484 1.0049824 -4.1320863 -1.8529091 -2.3237858 2.428402 2.312421 -5.580207 4.798779 5.1460443 6.4511976 0.41060448 -11.204771 -4.998458 3.531617 -6.362908 -4.0652924 2.0251517 0.02151284 0.74466044 -3.2730854 5.1521344 2.7190123 6.5477266 0.13080628 0.9979303 0.5940475 -0.19151601 0.29277378 11.654605 10.529102 0.020474074 -5.2062483 3.9324453 4.8011904 1.024403 -3.184536 1.3031197 0.3425609 6.616689 -7.39277 -5.40241 -4.20241 8.56161 2.9970422 1.861571 -4.7428527 13.6336775 -0.8220173 2.6260965 -11.273514 -0.8736185 -3.797534 5.5342727 2.739456 |
5,982,226 | C3-indocyanine cation is the cationic form of a C3 cyanine dye having 1-ethyl-3,3-dimethylindoleinine units at each end. It has a role as a fluorochrome. It is a cyanine dye and an indolium ion. | 4.487749 7.226094 -2.4902623 -3.354 0.22049057 -5.063263 -10.126878 4.1616473 -7.1887326 6.588578 14.169212 -10.543883 2.5774167 12.651013 6.7712035 -7.6111393 8.480776 2.6028912 -10.240486 3.3845546 -2.7518003 -4.9393744 -2.350949 -4.8483067 -0.98458886 -0.20737132 0.36532265 11.563415 -4.686944 -12.036748 -1.5506376 -2.7492743 -2.411456 4.155394 4.264536 6.133621 3.1874604 2.9648046 -2.4077253 -0.6229752 -2.4443452 1.2148194 10.174587 -6.7429423 -4.005572 1.1527357 6.140956 -3.5430322 0.25612724 -2.1432843 8.118756 -0.9468001 4.964576 4.9747934 -7.462303 1.1989923 -4.509429 -2.6791325 -3.2796683 -1.9288398 4.589281 -1.6817204 -4.2329106 6.464804 -1.121779 0.9953817 -0.55819327 0.18622726 -3.8715975 -1.2783854 1.0605326 -4.4064693 -5.1185956 -1.6188717 0.35559967 -3.145914 -2.5505447 10.132166 8.263917 10.837442 6.3814073 -0.84945166 -0.51754016 8.516893 -3.5088518 -0.1242415 -2.314311 -5.8376603 10.90845 -3.8307116 1.4744223 -4.005416 0.6948352 -1.2584329 2.424642 6.3817267 -0.9939466 3.406054 -9.169601 2.2216406 -4.0099263 -7.942922 -4.6829433 3.4898305 -1.3895022 7.1513333 0.90422654 -6.31111 1.1657728 5.548553 -5.4828415 0.70112354 -8.318122 -9.655466 5.4353523 -1.456499 0.6610608 2.4851618 1.0443339 13.373813 6.7374125 -1.9206815 -0.92352825 2.0772936 11.598781 -14.075952 8.578759 4.5884895 3.2089763 6.597417 6.775169 -3.9660857 -8.63044 1.6773828 8.541021 3.9285836 -1.1325881 -2.7429848 5.0273438 10.0929785 -5.5677648 3.3570468 3.190306 0.9788866 11.169985 -9.2994795 -9.356452 5.0970516 -3.9664087 -1.3039838 5.5622587 -8.844603 -12.800929 2.6801329 1.0712672 -5.0220532 -2.5343256 2.5242047 7.2372217 -7.035415 0.09121612 2.8179176 -6.288109 -3.1199143 4.0923586 1.7538205 12.038508 6.831358 -5.468342 -2.733253 3.5727196 6.0120664 3.527873 2.5621464 0.48225406 -1.5495502 4.466936 2.065273 -7.8963504 0.7922039 5.9987283 2.4423447 -8.75985 -5.3890724 3.3928049 1.0718653 -13.546058 6.995396 -4.0152726 0.3633712 10.79425 1.9251722 -0.3501066 -3.3031385 1.8891653 -2.290281 6.042871 -1.8466461 2.8984923 1.911706 6.039643 -8.200856 0.9987711 3.4651814 0.21688247 2.8538272 3.6075394 -7.254956 7.9437304 0.56400794 -2.6805615 9.113435 3.5932903 -0.8866017 6.6756372 -2.1600094 -0.4320108 -0.9864893 -1.5134857 -2.3227563 5.5688486 -6.9737997 -9.286659 -4.3520055 -7.3292413 -0.44482267 3.491659 -3.5034692 5.788038 0.6545337 4.8655796 10.896969 5.564354 -4.717634 -0.93790996 -3.1809232 -1.4184685 -1.7396686 -3.6320176 -8.638217 -2.5607255 -6.4246306 -6.237073 1.5736154 -4.492247 1.7914951 6.3477597 2.9657018 -6.548337 3.5950356 3.2151809 9.684705 5.1510034 -4.5673237 -2.837785 -1.8667186 4.8926187 0.49206147 -3.1054287 -11.263612 0.8896404 -3.43067 -10.523207 2.294115 -6.0726333 -0.29807645 2.775149 2.2324536 4.613948 2.3908165 4.5886445 -6.74877 0.6914867 14.320088 6.0530543 -0.5836197 2.1916347 12.683828 1.1950066 -4.075588 -11.572839 -3.149353 -4.892596 7.147802 5.3957314 1.1844604 1.7953451 0.4073432 8.284576 4.849128 5.933179 4.8369894 10.289114 -0.81603634 2.7439642 -6.016194 1.0567461 2.760827 3.8262453 5.529242 |
2,733,505 | N(6)-acetimidoyl-L-lysine dihydrochloride is a hydrochloride salt prepared from N(6)-acetimidoyl-L-lysine and two equivalents of hydrogen chloride. A selective inhibitor of inducible nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It contains a N(6)-acetimidoyl-L-lysinium(2+). | -0.09262968 2.8771768 -3.890595 -2.0562108 -0.10565479 -3.153873 -2.1327584 2.1781976 -3.883123 2.7643373 2.3805335 -7.2599225 0.15105514 -1.655359 -1.233068 -2.1685445 0.17930105 -0.8277283 -7.5780334 2.1396673 -2.633472 -1.9187155 -2.150865 -4.3332424 -1.7759755 2.377421 -0.59797513 2.9771385 -3.2226067 -4.862817 -0.06376242 -0.3018648 1.5807155 3.958722 2.3339732 0.95747584 -3.2329504 3.783032 1.002434 3.4836311 -2.5370507 -0.06525418 -2.3452923 -0.39316428 -5.446735 -0.028029585 -0.82059276 -0.4202254 -2.1843917 2.8014338 1.7429823 0.48500347 0.123173594 1.7392586 2.8971403 0.03655356 -0.5775499 -0.8012972 -1.360593 -2.8991683 0.11098078 -3.9748664 4.0630093 5.4967213 -2.0127428 2.626438 2.3165405 2.2915027 -0.9288796 1.2170258 2.3114207 2.377249 -5.4226065 0.938411 -1.9468431 -0.9734415 -1.3857822 1.30596 1.2700725 4.6417375 -4.7339935 -2.1022208 -3.0257485 5.009622 1.7016933 -2.719286 0.7259361 1.7016057 5.153985 -0.45720875 -0.6830925 1.0646094 -0.9349569 1.7775332 -1.1424605 0.686268 0.021573246 -2.6116805 0.23264283 2.366367 3.0203023 1.6488371 -2.7871284 -1.4924754 -0.60782707 -0.43617618 1.2475413 0.81837755 -0.5897722 2.6762567 -2.360611 1.3143291 -3.9813998 0.14817803 1.7255744 -2.401608 2.0951838 1.6142234 1.4935594 4.313995 0.8671741 0.5359203 -3.0760791 0.17093353 -0.12934159 -2.9022865 4.5692673 5.9639344 0.35143417 1.4693595 5.6603594 -1.1484954 -1.9493425 3.1044714 2.6056335 -2.3603535 -0.9358522 1.225023 7.4443617 -0.2511852 -2.342749 -0.25346813 1.5042393 2.7134278 6.0601068 -6.17417 -3.900491 5.0861034 -4.9045086 1.0163625 2.0532334 -0.64520055 -2.29788 1.2815409 -0.9721749 1.8889713 5.0559387 4.432165 3.9601142 -0.6824608 -4.153498 0.10492961 -2.1067166 -3.2068772 2.1813242 -2.8959863 6.0850215 3.7013638 -1.4959861 -0.28455985 -1.2392528 2.9314947 1.1759225 0.8255274 -0.13193865 -1.8708658 7.2780256 3.7636533 -6.100881 -7.277485 2.5990584 -1.8948834 -4.2187133 -1.1694007 4.463579 3.5573077 -2.1735625 -0.6726213 3.3623316 2.9030063 5.5995836 5.0283513 1.0035827 -1.8071849 -2.7100136 1.6032431 1.2035437 1.6858107 2.3164911 -1.333531 -3.562858 -3.0236943 1.0436277 2.0967896 0.8607392 -2.2306912 1.8523154 0.6768821 2.6127088 1.9311225 -0.66501194 2.2168624 1.642401 -2.335742 2.2815866 1.2517669 -2.6044972 0.52255815 3.4663844 0.1993275 -0.62378687 -0.21262398 -2.1512318 1.6091676 -8.255646 1.6853364 -2.9408092 -1.4308329 -4.0462976 3.390543 -0.6495887 2.2927003 -4.148987 -1.9133601 0.4889383 2.7547343 2.593981 -0.0067359693 -0.39656147 -1.2608249 1.0836935 -1.3492432 -0.26802078 0.539222 -0.25585335 -1.9685032 1.215062 -1.2268904 -1.3051428 2.2748535 3.5809264 0.66333836 -0.48590785 3.5179203 -0.9353915 1.6802999 2.7063985 -4.6194534 -0.38666847 -0.69797724 0.18424438 -3.7495096 -0.9883636 -1.3075889 2.164934 0.32966378 1.9287657 1.1952347 2.9197571 -1.3148644 -4.5180516 -0.36297482 2.0230012 2.150182 2.0930538 0.39169466 -1.1823448 0.13045534 0.9503269 -0.81407124 -3.9255955 -2.811154 -0.27941868 -0.97533166 4.815154 -1.9428216 1.4208742 0.7069192 1.332337 -0.0865625 4.3394785 -2.1581302 2.9444165 -1.517029 0.067983374 -4.4823837 1.617147 0.87920725 2.6338508 2.5574586 |
23,657,871 | 7,10-bis(4-bromophenyl)-8,9-bis(4-octylphenyl)fluoranthene is an organobromine compound that is fluoranthene in which the hydrogens at positions 7 and 10 are substituted by 4-bromophenyl groups, while those at positions 8 and 9 are substituted by 4-octylphenyl groups. It derives from a hydride of a fluoranthene. | -2.9783492 11.787401 -4.9281936 -10.977444 7.8140655 -16.252687 -16.837973 12.699442 -15.135377 5.7355347 12.354289 -20.84964 3.611752 18.668585 8.584927 -6.7847147 4.6164317 7.712308 -23.290838 5.9065266 -14.217572 -4.3436837 3.312549 -24.952932 5.23437 3.3411841 -5.320628 21.496227 -9.293062 -9.009969 -3.2086523 -2.2399323 7.110394 6.5675483 1.4911857 12.765803 0.12205845 11.590356 0.23048021 1.9146535 -4.1984863 -3.520236 2.7626693 -14.3560705 -7.5366535 -7.0791745 19.853264 -7.4661283 -1.0765481 10.953933 17.830559 3.8888667 10.224961 13.279516 -5.4677963 -7.7332034 -8.038469 -16.966234 -10.038966 -2.045534 -7.7975063 -5.068381 -3.8657975 7.7127643 4.270873 7.555544 -5.581495 -1.604559 -4.275044 9.866442 2.1487713 -0.63509023 -3.227526 5.8275366 -5.064513 -3.2606301 -8.275963 19.873425 19.654093 17.125006 2.0524755 -8.117756 4.670799 1.4637038 -3.6394932 -2.8243177 6.245832 -6.8940086 22.808453 -9.766819 0.18041483 -11.916249 0.44110572 -4.166308 5.250552 2.8169117 -0.6199706 -0.99287933 -9.457632 7.9247165 -3.4686513 -6.8198214 -14.891928 -6.003853 5.479124 7.4014883 2.7557435 -8.1677475 6.0351315 8.654784 -10.99685 -5.474405 -14.469792 -7.944836 16.981 -10.091602 10.381279 3.0765467 10.112689 19.214106 12.13823 0.81726485 -16.772665 -2.9719098 22.131926 -20.363873 10.512919 19.43563 -0.7516695 6.003702 20.01442 -2.665352 -19.170763 3.1698492 18.546318 9.597972 -4.344754 -10.724647 9.746462 12.03902 -11.238333 0.054177 -1.3055809 11.449442 26.748987 -20.100245 -6.773623 7.587134 -22.67038 7.4005194 25.460907 -15.979883 -34.68829 6.7216616 -11.186254 1.2795624 10.02457 6.4288273 4.66051 -16.67064 -4.7372026 -0.08953779 -10.16375 -10.779314 21.34446 -4.8952074 21.888395 12.8377495 -6.152122 -3.0352683 1.3262073 3.9464188 13.488141 -4.5506163 6.647898 -9.482907 16.538523 -3.4320352 -20.236122 -5.091875 20.2302 0.3807786 -13.648878 -7.262355 13.50684 2.497195 -18.795263 8.045411 -0.0934786 5.7375007 15.518102 0.8833507 -4.941957 -3.5251248 -17.328945 -5.69222 6.402479 3.6940112 1.4233298 -0.9949422 0.8538083 -26.398504 5.3879676 3.8054886 4.1376 0.07175605 -2.2469 -5.372555 15.353348 4.82134 -10.483316 22.36869 8.750886 -1.315413 12.047893 3.2536807 -8.249393 7.6874113 3.4909232 -11.714335 4.2402654 -20.942766 -18.33384 -3.9135432 -27.14091 4.1820493 14.717756 -11.031293 3.824706 -7.1108103 7.087598 23.60834 4.548945 -9.398519 -7.556575 -1.3750255 1.6285708 0.6535113 3.8783462 0.21687196 -0.30519664 -18.546053 -7.0508823 0.35607368 0.43397415 -6.454589 13.782394 -1.1434665 -12.830575 9.979303 6.1495376 13.0921135 12.661521 -1.2291465 -7.965397 -2.7599566 14.2772665 -15.763034 -1.7653369 -21.850193 -1.1087544 -9.844374 -16.10281 5.7448807 -13.892264 -0.17999516 -3.3059006 -4.831109 7.4660006 10.869199 3.9857752 -7.402926 2.342302 24.722706 27.234737 -3.284757 6.27435 10.71088 6.6329317 -5.477077 -23.530502 -25.02157 -16.373524 15.941498 12.778443 -6.280382 13.51002 -4.4996853 18.035292 2.898941 4.5088315 6.9895215 19.922514 -7.423565 9.508177 -12.327064 10.40628 2.2510645 4.843194 16.240873 |
54,691,350 | Descarbamoylnovobiocin is a hydroxycoumarin that is novobiocin lacking the carbamoyl group from position 3 on the hexose ring. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin, a hexoside and a monosaccharide derivative. It is a conjugate acid of a descarbamoylnovobiocin(1-). | -2.1763508 5.653418 -3.3779378 -6.056933 -2.821361 -10.993145 -5.396656 3.7017908 2.7810166 3.7107747 10.730761 -10.097254 -0.84621304 16.452492 9.887897 -4.2363176 12.628464 -3.0917969 -23.882254 6.2714734 -4.1647873 -14.653158 -2.935885 -8.494741 -2.2781947 -1.6070564 1.5762402 17.221798 -3.3516598 -7.9891443 0.76947004 -2.860702 5.896762 8.018036 8.771298 7.27121 0.2227481 7.1402793 1.0225028 -2.3469718 -2.2671351 4.7177753 0.4030212 -12.939329 -0.40820226 -3.8839142 8.145045 -3.1196015 2.6493416 14.762379 10.435943 -3.4735959 9.682515 8.448058 4.8376784 3.0581703 -7.968592 -2.7051537 -5.99896 -3.6500843 2.6960287 -5.521024 -0.8942828 8.085001 -6.1398726 0.5318596 4.5780625 4.3002486 0.1717845 1.7643529 2.3711467 0.14912497 -9.062192 1.9818041 -2.2724302 -4.44353 -12.18858 13.658993 10.430731 10.258398 -4.541384 -7.3098655 -2.2210917 3.9847698 2.1940646 -3.0012472 0.6163902 -4.6739445 13.304016 -4.116618 -3.198969 -5.2845736 0.7795861 2.0975103 2.157669 2.7004528 6.464263 3.004037 -5.36028 -3.1544795 2.7600298 -11.343592 -13.189113 -4.10662 8.04782 4.4730287 -0.115158066 -7.718251 3.69459 1.1829431 -8.163111 0.61000973 -5.703424 -2.4270742 11.528622 -9.351308 1.6182836 1.8553723 6.3768773 13.517374 8.033056 0.599877 -4.1754866 -2.5462604 11.86863 -17.851479 13.64253 8.13711 -8.42431 9.150267 5.879307 3.4285736 -16.263288 9.887401 19.047441 6.28418 -2.4395556 -3.950049 13.677687 17.672684 -7.6314116 -4.987941 -4.190421 7.6241145 16.698069 -16.070757 -5.8193707 6.4105773 -14.98705 -0.26717484 8.514059 -2.5212152 -21.716528 6.421136 -0.90418136 1.2745702 11.811627 6.2293644 9.448006 -13.08951 -11.982458 1.6392531 -4.9756713 -8.520755 9.903721 -4.132134 19.556957 11.720279 -10.953467 -5.4654183 4.1711197 9.569823 8.612705 -0.4231459 -1.3500018 -2.9724495 9.741937 8.700033 -6.863572 -0.1347264 3.419854 -2.040071 -13.069877 -2.3382962 5.4990664 -1.5291256 -10.404234 4.1618786 0.87338537 1.922793 9.428069 2.0569022 2.207771 0.6450678 -3.2716434 -0.69295913 7.3775425 -2.5805008 0.1528071 -0.5339993 1.100908 -9.226565 4.5247755 10.2987385 -1.7357631 0.53961617 2.158322 -2.3719573 7.9549537 5.375574 -4.13916 7.571951 -2.0510116 -5.286768 4.3221073 2.8213198 -1.5510097 5.606212 2.1225019 -4.1946144 2.8958716 -6.992696 -9.942507 2.2977493 -9.835551 -2.1248505 6.3713746 -1.4265897 4.2863603 -2.7253885 5.0958233 11.56048 1.6645811 -4.3444567 -3.5830195 0.32743162 1.5736008 -0.702182 -5.650173 -7.4597235 1.378661 -3.6760082 -7.0380445 -1.439966 1.9992137 -1.2562841 5.09176 -0.070422605 -6.266884 1.6889553 2.52118 7.3146453 2.867387 0.93867904 -3.8031206 1.6296954 5.3494205 -9.812333 1.1573313 -6.7291636 -4.1556396 -8.06168 -5.982146 5.741716 -7.901741 1.1672082 0.4945821 4.402589 3.8713613 3.3358173 4.7331395 -5.189048 2.0001833 14.660617 14.842071 -1.0318906 3.7830288 7.6085625 4.118139 1.4276502 -15.826315 -5.513863 -7.702494 8.92345 9.305588 -8.427924 0.44537085 -0.3617172 13.613035 2.7890184 6.6098375 -0.8787226 17.717014 -3.3797908 0.64967436 -13.610466 2.5193107 -1.3990545 4.303274 7.092096 |
122,391,287 | 13(R)-HPODE(1-) is a 13-HPODE(1-) that is the conjugate base of 13(R)-HPODE, obtained by deprotonation of the carboxylic acid function. Major microspecies at pH 7.3. It is a conjugate base of a (13R)-HPODE. It is an enantiomer of a 13(S)-HPODE(1-). | 4.5225153 5.383796 1.9324024 -6.538425 -0.6718036 -6.9555674 -3.2522533 4.197974 -6.308742 5.2487264 7.8428173 -7.264075 2.8968823 1.0103612 0.15793163 -5.2367215 1.6481123 4.268075 -9.72025 2.2919197 -5.30062 -4.3250294 -1.8790957 -10.502659 -3.8457491 6.5475626 3.6328952 10.848488 -5.5413084 -6.0059195 -2.0209355 -5.0686603 -1.852238 5.792751 9.037169 5.961124 -2.1487193 8.987903 -1.0317442 6.6732473 -0.8122883 -7.2666855 0.3271416 -0.9520076 -8.03716 1.9364797 -1.7439629 1.284471 -1.9938893 2.7626579 6.438881 3.7574775 4.903701 5.410366 2.7413816 -4.5704026 0.099759 -0.65848166 1.1778721 -3.537091 -0.053367317 -8.05431 -0.71770567 9.230617 3.9261527 -0.297534 0.99791425 -0.5296831 4.7703853 -6.0609794 3.7467482 -0.4569146 -5.9092684 2.9127944 -2.5616908 0.752722 -4.3179865 5.7715864 1.1562755 2.9527543 -4.979255 -2.1111803 0.36808455 7.4493566 1.6875517 -1.2450672 -0.74863577 1.973398 8.298534 -4.14255 2.5363038 4.7891674 5.3245726 -1.2774011 -1.1726395 0.40620378 0.27893773 -0.28339678 2.2042155 3.8330305 4.343955 2.1456141 -5.116775 -2.126216 -6.766435 5.505104 -0.95442593 0.19518957 3.8558595 7.6313763 -5.7488303 2.0020077 -9.158221 -2.6839156 0.08097628 0.43425107 -3.1146436 3.5096848 5.293752 8.571735 12.014748 1.0756564 -1.564878 0.28663135 4.674636 -14.673178 7.083957 9.689255 -1.8480757 5.7829385 9.219421 -5.891209 -3.6318743 2.5924523 6.0297303 -4.0330863 2.673156 1.7879833 12.056434 1.1617866 -4.655186 1.1462699 2.738124 5.613179 8.8959875 -12.643306 -3.9606235 7.5744214 -5.4728312 0.05165393 0.25206897 -0.59507716 -7.454874 2.0509763 -1.908067 1.5056527 2.2974184 8.620394 12.2923765 -0.49371055 -10.046426 5.0962315 -2.1235893 -6.3051834 6.542383 -0.5979338 4.032004 8.633601 -4.1191235 5.5640864 1.4920678 8.734381 -2.0831282 2.442122 -2.4988737 0.95167065 12.314003 4.4263067 -7.486165 -8.842708 3.2537951 1.6809182 -6.28909 0.1293393 5.7156773 3.81976 -4.6361017 -0.24083364 4.1754518 7.428534 3.8181934 11.757247 -0.31722954 -2.3891597 0.026744336 4.3228273 4.5464535 4.492079 5.429315 0.68674356 -3.3514504 0.6753202 2.9053288 2.1869643 2.7987742 -5.3377275 1.0991759 -2.3456125 2.626237 -0.63717914 -3.1744955 0.7928721 4.197401 -8.255987 2.4742537 -2.9441342 -3.5916214 -4.460011 6.375582 -2.6919582 -2.2110188 6.2731295 -4.230345 4.4286814 -14.373783 1.9057938 -5.26983 0.85433155 -4.918427 5.7142534 2.3886495 2.098602 -2.381756 -4.397587 2.7436385 -1.2320071 8.585283 -3.0123525 -5.0935564 -3.9022477 -1.3531885 -1.9776728 1.4194607 -3.62556 1.8247528 3.965648 -0.28923753 -1.1545587 -3.8651297 6.445312 6.821427 1.0590456 -1.1573402 2.193838 1.9517871 -3.2966363 7.4927573 -3.2305298 -6.7172313 -4.054305 3.628755 -5.9675097 -1.168117 -3.1077805 3.9426236 2.4796689 4.7341604 -3.7766955 7.269831 -3.0265534 -5.076529 -2.3347974 2.682865 3.282561 0.6205125 9.426751 -0.5897461 -0.06292817 4.601835 -4.504564 -6.3612227 2.5274172 -4.0251966 -1.0213546 7.844626 4.281158 0.953272 -1.6994411 6.7530036 4.722364 7.616766 3.1392891 4.674215 -1.0651455 1.4904515 -4.083666 2.3495502 1.4283662 4.885931 3.4768393 |
44,561 | Trisodium phosphonoformate is the trisodium salt of phosphonoformic acid. It is used as an antiviral agent in the treatment of cytomegalovirus retinitis (CMV retinitis, an inflamation of the retina that can lead to blindness) and as an alternative to ganciclovir for AIDS patients who require concurrent antiretroviral therapy but are unable to tolerate ganciclovir due to haematological toxicity. It has a role as an antiviral drug. It is an organic sodium salt and a one-carbon compound. It contains a phosphonatoformate. | 1.3702089 1.527541 1.8244301 -0.9106081 -2.8063796 -2.8427296 1.3349491 2.0840616 0.24787119 1.780954 4.0011153 -0.72474754 -0.55154383 -0.44292006 -0.055659357 -2.9884465 -1.2341866 0.09841266 -3.1965218 1.6911173 -4.2092295 -3.140679 -2.4539528 -0.5828074 -2.5358272 0.36562803 -0.49295792 0.45257938 -0.84688836 -2.8078687 -2.2593234 -2.4936268 1.1518652 1.4843295 2.7133799 1.305276 0.85336614 0.6975014 0.18207137 3.2778091 -2.8214834 -0.67607343 -0.6729837 -0.5478538 -0.9562246 3.0981708 2.2635245 -0.7514161 -2.9070175 -1.9495482 5.757013 -1.2095256 2.3090513 2.169867 3.0560098 0.31572795 0.36208785 -1.2587954 -2.2797859 -0.21540031 1.9130713 -0.33254606 0.08861415 -0.7330489 -0.39416623 1.8329893 1.9184358 0.12481332 0.88590205 -1.6255991 1.5033407 1.2307332 -4.459033 -0.86722213 -1.8648498 -0.7975999 -2.611754 -1.0957729 0.4362673 0.12398084 -0.77105826 -3.6580637 -2.1424778 -0.9052122 -0.32702708 -1.3507165 0.47730213 3.2537014 0.38342756 1.691703 -0.17702265 -0.82440823 -1.166895 -0.29465532 -2.330637 2.309009 4.378796 -0.93521893 0.4253036 -0.62982935 2.6173627 -0.25995222 -1.7519735 -1.5404553 -2.4231572 -2.1005068 -0.8993295 -0.18238252 1.8515524 2.0702748 -3.20743 -0.5535031 0.3925266 0.26724344 2.5167894 2.3559904 -0.22732227 -3.3965974 0.92149854 0.15170856 3.911768 -2.5789897 -4.0661016 -0.400059 -0.4303164 -1.8557189 2.9402351 3.2320843 0.43533114 0.9123174 0.72511446 0.24531367 -2.2115464 0.20502627 2.094061 0.5736293 3.7547972 -1.5321686 3.0052054 -0.052103635 0.48982704 0.032235127 -0.08401736 2.0478199 4.0416703 -1.6676055 -0.37423554 3.3822453 1.3708024 -0.5043164 1.4547006 0.397078 -3.9979703 -2.382285 0.969666 0.7654661 3.1505945 0.4686641 0.27803352 0.7098104 -0.99853814 1.828142 -1.9223193 -0.60803294 0.97444737 -4.3888564 3.1609108 1.3242654 -3.3311453 1.0431672 1.7575712 1.3545443 0.44938654 -0.57077485 1.0166354 -0.8397241 2.8784485 1.9055264 3.6902945 -1.3211987 0.052884 0.30201116 -2.3822954 -0.30657047 -1.8469503 -0.72515905 -1.4064604 0.99956566 1.8135041 0.07143938 1.7900174 4.339975 1.2644058 0.4604616 -3.4506476 0.6810704 2.9755642 -0.44765955 -1.6912493 -0.9398743 -3.5161517 -1.2565889 2.628313 4.6131277 -0.09665316 0.34478894 1.1978362 0.93087965 3.1991653 3.2172816 -1.5883588 0.46148098 -0.7395903 0.78764117 1.6743419 -1.5859224 -1.0925611 1.0519181 2.503754 2.1867368 0.32539174 -2.2334774 -1.624416 2.400689 -1.9710743 -2.8500078 0.9520526 -1.044778 -0.58648795 -0.77258474 0.01668074 2.6692817 -0.8258586 2.1675932 0.8106834 -1.4804925 1.57961 -1.7165506 0.06030011 -0.43840554 3.0597448 -1.6424352 -2.5941422 -1.4736173 2.830616 -0.25455666 0.56375295 2.3283446 -0.7420215 -0.24482435 1.6130466 0.8375899 1.2852948 1.3611339 -0.35960495 0.7234264 -0.19178917 -2.0338411 1.4441059 0.16656905 1.3332411 0.016677089 1.8037493 0.17985849 0.27527523 -0.62775177 -0.31882104 0.29990914 2.3741057 -0.5903417 1.3670629 1.7753701 4.133289 2.2884688 2.9758003 0.932704 3.379866 -1.355303 -1.2697041 0.91855425 1.5413871 -2.7195506 -2.8912 -1.0921386 3.3386667 -1.9591821 -0.009469643 -1.067647 -0.40947068 0.85159534 5.6757073 -0.043142214 2.0469775 -2.8714633 0.022556424 -1.4156781 -2.3187518 1.8867067 4.1965375 -0.3882335 |
28,647 | Didesethylflurazepam is a primary amino compound resulting from the dealkylation of both ethyl groups of the anti-insomnia drug flurazepam. It is the major metabolite of flurazepam. It has a role as a GABAA receptor agonist, an anticonvulsant, an anxiolytic drug, a sedative and a drug metabolite. It is a 1,4-benzodiazepinone, a member of monofluorobenzenes, an organochlorine compound and a primary amino compound. | -1.1982994 7.372911 -4.5454707 -1.1767273 3.0201907 -5.595148 -11.337121 3.205179 -3.9823074 1.3392003 4.4094167 -6.2321787 -1.1274862 7.4557943 -0.35213554 -0.7699159 3.3496938 3.1829581 -9.369136 4.6242647 -5.5862827 -0.91812843 -1.75793 -6.483321 0.4355947 -0.19183213 -2.3126335 5.665572 -1.2250818 -4.860403 -1.6202064 -0.21492743 3.6315541 4.15858 -0.71678615 4.495401 3.0115197 1.6226277 -0.7053157 -1.405729 -2.248019 -0.2600749 3.5349512 -4.1509256 -3.330965 -2.6282544 6.686671 -5.023498 0.177795 0.14349085 4.8085446 0.8281916 4.34256 3.044932 -5.1658554 0.2815286 -1.9335526 -6.4629903 -5.239623 -1.9803908 -0.89460045 1.894712 -0.14883977 2.1286476 -1.677935 1.7678767 0.08099307 2.1287332 -3.5695229 5.7488203 1.7045107 2.6810913 0.058086038 -1.2665918 -1.5452057 -3.4119656 -1.1061695 7.8928156 11.380936 8.75359 3.1352406 -3.7588282 1.4497463 2.8467364 -1.3560929 -2.034131 2.4959908 -0.50086427 11.778351 -4.2457542 -2.713191 -6.3675566 -1.296784 0.12311731 -1.7042547 3.4663548 -2.6018398 -1.3239475 -5.5608425 3.6571069 -2.1441195 -4.2227116 -5.77811 -1.560391 3.2494907 2.3805108 1.1294057 -2.09751 -0.5260796 4.4144545 -2.9832385 -4.2672176 -3.8404784 -4.1312947 6.73621 -5.162016 1.5510485 2.033782 0.81217563 6.2092767 2.4910836 -3.2303846 -7.6733007 -0.5148837 6.916484 -5.5646453 7.9591312 6.1403294 1.4622674 3.7067542 7.168519 -2.1862683 -9.311151 3.933659 10.531711 4.637229 -0.5908955 -3.001707 2.4965076 6.581345 -2.051656 0.49136013 1.3815535 4.1574116 8.445575 -7.579161 -5.956781 5.740221 -7.184368 1.3110315 9.516564 -5.3474803 -9.012325 1.548606 -2.0107498 -1.7434533 6.7388506 0.9829629 -0.51314855 -6.4399786 -0.050423257 -1.4882545 -9.116366 -2.2145457 3.6788561 -5.125701 12.628223 2.467585 -2.3296654 -2.5518672 -1.2601264 -3.5585008 9.128143 -2.7864769 5.7961454 -5.330036 4.2739935 -0.40488067 -6.1849504 2.2649019 8.041924 0.7613977 -5.3617744 -4.540669 6.3025737 0.85684747 -7.018712 5.1382065 -1.54546 0.11983482 10.789569 -0.7667148 -0.44239372 -3.2167087 -6.294025 -2.4728785 2.1097984 -1.9446805 -0.93577594 0.04461832 3.96501 -10.551466 1.4927024 1.5629802 1.4076408 3.641056 -0.9124709 -4.4127297 5.4948254 1.2230465 -2.202238 9.688316 4.919072 3.6360188 7.437852 1.365467 -2.5788295 0.08170082 -5.3501134 -1.9085371 5.288441 -11.498547 -6.1886435 -3.5013433 -8.504974 -1.2348707 6.1739845 -6.3825693 3.63007 -4.4675064 2.732454 9.635411 4.2701416 -2.2743397 -1.6069012 2.1528387 -0.2644404 2.817632 2.0101278 -0.26166373 0.1390943 -9.126927 -6.8627973 4.473993 -0.67207545 -4.4487286 7.969006 2.4847033 -5.6714263 1.6235958 5.458242 6.888358 6.1513085 -2.6138132 -5.575821 -2.250928 5.0824294 -5.91941 1.3649367 -8.253182 -0.042721674 -2.6014926 -6.3259935 4.791842 -6.885693 -3.0610447 -0.89783436 0.30510116 1.7829367 4.069857 2.2214386 -1.1878257 1.4712675 9.204009 12.643488 -3.6833913 2.314608 3.0629423 -2.9235187 -2.1330142 -8.846395 -8.444208 -4.5410333 5.509218 3.8019762 -2.942234 2.6578643 -1.4228485 3.8961475 -0.50045854 1.7023332 2.2596805 8.238495 -4.481019 4.893502 -5.57217 3.0875144 3.0884757 1.0018733 4.59439 |
70,678,926 | N,N-diacetyllegionaminate is a carbohydrate acid derivative anion that is the conjugate base of N,N-diacetyllegionaminic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N,N-diacetyllegionaminic acid. | -1.6824621 3.9312184 1.3061559 -4.7960854 -5.6051035 -10.3296 0.44107145 -0.59434927 2.4160666 3.0420885 4.1418257 -2.2375515 -2.7612486 -1.2651987 0.09222284 -0.8830311 2.630513 -4.2604427 -9.8273535 5.381711 -4.7400684 -12.1309 -7.0639696 -2.845306 -3.7558374 1.0150573 4.961958 5.430108 -0.03767266 -5.7532725 2.2005699 -5.7768745 0.34450197 6.2264752 7.092342 3.7396789 -2.1100035 4.656551 0.041333064 3.8918238 -4.129504 4.503362 1.9660058 -0.8469872 -3.0204928 -0.029572504 0.101934716 3.60769 -3.9511533 8.09865 6.903022 -1.5421506 4.1185546 3.7816007 6.2815914 2.6958563 1.2888052 7.704021 -1.2983693 -2.061895 5.103992 -4.3241353 3.3526673 6.3510113 -6.17165 0.9931935 6.9249954 2.7036388 0.51957524 -2.6267536 0.48193064 3.8147953 -10.295597 -1.4724658 -0.97450113 -1.9747657 -7.947021 3.0198474 2.041225 4.0360537 -8.458672 -5.0346212 -3.2591782 4.670449 5.342917 -5.691825 2.4257593 1.2836585 6.290778 0.5365456 -0.5115849 0.06477953 -1.4665033 5.500575 -3.0940003 4.1157966 4.5135236 0.4186858 -3.7114356 -2.2598262 6.074302 -2.4875433 -6.6761026 -3.1279233 3.80204 -1.2427694 -5.7468767 -0.5585867 -0.9091007 5.945897 -4.6908226 -1.3322443 -1.7425575 0.8161152 8.642746 -4.2554502 -0.9212734 4.8361855 4.5714436 4.8827367 1.0743136 1.2486224 -4.0699434 -1.3993037 5.421844 -8.161148 8.962511 8.654041 -4.890084 4.742879 2.0372972 5.3344193 -12.66135 8.978048 10.26746 -0.874045 0.20183626 -0.9401519 14.587441 6.096594 -1.1291374 -2.8908901 -1.2833657 5.5708575 8.261004 -10.643955 -3.4517155 7.591423 -3.969118 -1.6911836 -1.5037019 2.8992877 -7.6778975 3.8109515 3.771515 -0.041090127 8.986329 4.860935 8.469442 -4.06117 -10.443458 -1.0263454 -5.193279 -3.062471 0.5478078 -3.9591932 12.129397 4.8839645 -8.871675 -0.3290168 1.7321109 6.58773 4.4990764 0.22757158 -2.8973513 -1.3210064 10.971961 11.943066 -3.6798675 -5.0431557 -1.8760188 -1.0968037 -6.8698864 4.9419823 1.662251 0.74880886 -2.7254243 0.72939044 3.14473 2.4144552 6.2544546 4.695248 3.2381837 -1.6001213 1.1427028 2.4982452 6.5342555 2.178164 2.721081 0.42670456 -1.7763083 0.7071358 2.6310194 8.014439 0.9995419 -0.6431492 5.4458375 0.4119591 2.6389034 3.8319967 3.576504 -2.091511 -2.847425 -1.1468778 1.9008875 4.3919497 -3.6411877 -1.7347835 2.90914 1.8813281 1.2578429 2.2288783 -4.101352 5.496939 -6.0185633 -1.8341421 -2.9319353 5.560778 -3.2277818 5.675778 -0.37618333 1.8374459 -2.9094803 -0.66017187 3.149832 0.1952334 2.0910027 -0.34406483 -6.6265836 -5.3050222 1.6410499 2.694327 -1.7244391 -2.0505452 3.941689 -2.5946379 -0.92190695 -0.6635727 -4.5172553 -1.3515763 5.78734 1.6422784 -1.8754649 5.0510597 -0.078327194 2.1096315 2.965106 -3.2062354 0.727417 1.550124 -2.058013 -4.250902 -0.45140022 -0.045340497 0.21286428 -0.46309638 3.2633932 3.4838514 7.6327524 -4.369076 1.1962056 -0.15897267 -0.0059705693 4.096018 7.0184717 3.5166812 -0.36207044 -0.709301 -0.057006925 2.6276915 -4.161861 2.1182437 2.2083616 2.6845527 5.244775 -4.639261 -4.392926 1.1504833 5.7271633 1.1699537 9.774605 -6.3647547 10.880522 -4.759149 -3.1568415 -12.765641 -2.3876896 -1.9032351 6.5565176 3.584533 |
51,041,097 | 11alpha-hydroxyasiatic acid is a pentacyclic triterpenoid that is the 11alpha-hydroxy derivative of asiatic acid. Isolated from the methanolic extract of the leaves of Symplocos lancifolia, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from an asiatic acid. It derives from a hydride of an ursane. | 3.8066494 4.799336 0.39638928 -3.2938867 -6.9151125 -9.120984 -3.5246587 -3.1048808 7.5871687 10.345429 7.043233 -7.7883506 -6.3540807 15.279068 5.1064477 2.9576542 17.029493 -5.0758185 -16.083958 8.35306 -5.850103 -20.142504 -11.307563 0.41097295 -10.329569 4.9561934 -0.2569874 16.325384 0.2824729 -9.279654 3.6351004 0.3343836 -1.8122625 7.669328 16.709097 -0.62682354 -3.0320842 9.339903 -7.0693445 0.77397823 -10.98911 6.560677 16.780449 -5.004163 -2.3155062 -2.541108 0.16683403 1.0286727 -3.7240684 9.69307 8.647451 -8.745737 7.0072336 -0.717287 5.7628355 12.143378 -3.0629766 13.874465 -1.9345514 -0.118052796 9.952647 -9.577419 -3.2551444 18.403603 -6.5259104 -4.7148657 3.606881 6.886646 2.067984 -7.935519 -7.216196 2.1293344 -13.206153 -1.5688946 6.2548656 -6.9419007 -3.3229165 15.065742 4.327033 7.3779187 -6.269075 -3.1173174 -1.1262058 8.982552 4.401866 -7.0595393 6.256716 -5.5371737 13.888267 -3.1644273 5.002927 -1.1857138 -4.7263336 3.553124 -2.1459763 6.575567 1.2266793 6.220257 -7.5548525 -5.534426 5.3652034 -11.7663145 -9.856614 2.0324156 8.94269 7.8705072 -7.7026715 -10.574906 -4.768329 11.096953 -10.451063 7.403037 4.692497 -2.8826072 14.209997 -10.144981 0.5988816 0.19864836 9.169327 10.861845 4.668709 5.9311166 -7.8274765 -4.22412 12.405712 -16.915178 13.339748 5.2017965 -7.5942273 10.587383 0.82933915 4.0723495 -16.050425 5.980235 17.817844 7.48276 5.3663225 1.6889783 17.709799 12.191001 -9.039643 1.4547765 1.6218675 4.408175 6.152443 -11.218253 -11.160418 8.7746 -7.293278 0.41827643 -4.2690706 -0.7281347 -11.614598 4.819067 6.2976003 0.07284428 11.6721115 7.1181626 13.412991 -6.8841543 -9.025292 2.840541 -7.154455 -2.9162796 -12.5303545 0.32280153 18.208593 4.953428 -11.344625 -3.9216921 5.9907103 11.102213 2.4865355 1.5553224 -4.995129 -4.005032 2.7642503 10.785952 -4.1991324 2.2897356 -8.290537 4.026124 -12.749357 -0.19897239 6.7963057 -2.5090976 -7.161015 1.6205828 2.7561922 0.70258516 12.192562 7.552543 5.5770535 -5.796075 7.106772 2.1478953 10.25113 -1.2663491 3.3397584 4.066238 3.5300806 3.4824803 7.3914967 13.485649 5.0118685 4.2497416 7.598317 -1.0885042 4.5406814 8.438017 2.4719448 -1.2867712 -8.791451 -9.336866 2.5577352 3.3174942 -0.32403713 -2.8032286 3.1011255 1.20575 4.1375146 -6.4832087 -6.344442 3.1636128 -2.1299324 -13.223823 -6.8007555 5.729865 3.0647228 7.143462 0.5662445 2.2865965 4.589321 -3.963868 0.40385294 2.7773268 5.881248 0.027268365 -7.8846216 -13.4900055 -7.1435595 0.8871687 -7.718974 3.8419251 -3.5894978 -3.2012246 -1.8243359 6.0844526 -4.672456 -9.442214 3.716851 1.8425959 -6.745021 4.803844 3.6014376 10.668966 5.965189 -7.9535403 1.427079 2.9145372 -13.478414 0.7199501 -6.635929 -0.44932696 -4.4448853 -5.948502 5.5725 -1.7248021 7.359767 -4.6941156 1.0111496 -0.87441814 -4.5007734 11.191334 9.799616 2.568142 -3.7771664 1.2507005 -2.631451 -4.298487 -12.203684 -4.2133174 0.43550295 1.3807118 0.6621841 -9.807272 -13.925654 -1.118389 13.2617655 6.209103 5.701118 -6.8120174 20.222038 4.416903 -6.955935 -19.670044 1.5644932 -6.484565 5.390466 9.178184 |
3,593,277 | 2-oxobutanoate is a 2-oxo monocarboxylic acid anion that is the conjugate base of 2-oxobutanoic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2-oxo monocarboxylic acid anion and a short-chain fatty acid anion. It derives from a butyrate. It is a conjugate base of a 2-oxobutanoic acid. | 1.0772927 1.4132763 0.84573436 -1.5874587 -1.9168597 -2.2095473 0.3020775 1.1787682 -1.7259495 1.8303273 1.7725757 -1.7928828 0.46198297 -1.7692053 -0.96719044 -1.7639123 -0.0061094835 -0.024025813 -1.4859757 0.95981854 -1.5728782 -3.00693 -0.87414604 -2.0540612 -0.9787483 0.59226394 1.4174793 1.6402798 -0.93787366 -2.8102257 -1.3878969 -2.475189 -0.36240917 1.6068939 1.0052197 1.7419047 -0.18059108 2.020877 0.6368066 3.9761982 -1.5548049 0.66394174 0.7011528 -0.27680406 -1.4183266 1.1512411 0.049443826 0.07876314 -1.3723258 0.6758449 3.115045 0.43328 0.8184213 1.9345357 1.6264117 0.30129188 0.8741781 -1.1303582 -0.33782047 -0.23946366 0.9207978 -1.4220784 0.24656412 1.1618158 -1.0153059 1.5213431 1.382272 -0.09239878 1.0149082 -0.0291574 0.99979293 1.1834608 -2.6147943 -0.63147634 -0.9204423 -1.2088416 -1.688268 -0.4645784 -0.058575436 0.5061514 -1.5972457 -2.4024394 -0.6604477 0.9979743 1.5626961 -1.0424979 -0.3769319 1.3001267 0.57080925 0.37394372 0.04322251 1.4416759 -0.10266703 1.8746637 -0.9333867 1.2401569 1.5368357 -0.8382165 -0.9232942 -1.0552299 1.1497571 -0.85502696 -1.2911706 -1.2864064 -1.7647877 -0.7249929 -0.90154177 -1.2132655 -0.09307106 2.362907 -0.37319487 -0.7248093 -2.338583 0.1986589 1.1713952 0.5628072 1.4194506 1.2488297 0.6991453 0.87381727 1.03953 -1.0512474 -0.8353624 -0.9039247 0.045327574 -1.3753158 2.3597548 2.6262598 0.6470074 1.0955719 2.2893534 0.014741652 -3.0706227 1.9965981 1.2347349 0.9542986 0.664482 0.16997431 3.9572003 0.5127162 -0.0064329654 -0.09331252 -1.371713 1.7179148 2.732308 -3.3623981 -0.3015568 1.5837892 0.82158506 0.8354456 -0.55565137 0.23760709 -2.122251 -0.88688165 0.7279911 0.2790366 2.7389479 0.87164056 2.0039778 -0.46287733 -3.5045834 0.8070216 -0.65790635 -1.8976235 0.2886869 -2.5149488 2.8180325 1.7042264 -3.0528822 0.8679651 0.55491614 1.9613721 1.1951059 0.90505475 0.11191319 -0.257853 2.4022565 2.9288864 -0.029534193 -2.5950208 1.7951322 -0.1448339 -2.0525045 0.9095995 0.36000282 -0.47485512 -2.514985 1.2584558 0.21204409 0.6211797 1.8336201 2.4672632 1.2514536 -0.27978852 -1.4033071 0.28681368 2.0792043 0.99258953 -0.01558785 -0.4332559 -2.8489633 -0.887931 0.24133763 2.2877674 -0.78336436 -0.7170977 1.8516139 0.6562296 1.5799578 2.0384276 -0.09856497 -0.11189543 1.010123 -0.47644418 2.3716645 -0.4300465 -2.472285 -1.709629 1.3263932 0.37680602 0.28644875 1.9572868 -2.233182 1.3761138 -3.3185432 0.6838789 0.104947194 1.2034665 -1.4470123 0.23106669 1.0320809 1.3744367 -1.6602979 -1.3494643 0.8863807 0.30623806 1.6351866 -1.3709421 -1.081355 -0.70061904 1.3167136 0.58979493 -0.37402737 -0.049585395 0.6659183 -2.2514412 0.33630314 0.9571159 -1.4040184 -0.05943638 2.215336 1.0913997 -0.83177936 0.39107245 -0.5011305 0.006640125 1.3957206 -0.55689955 0.51529634 -1.4844801 0.55424523 -2.1326008 -0.49049917 -1.2698123 -0.40852267 0.8158718 0.29505923 0.05775523 1.5646 -1.2712263 -0.5821953 0.51722956 1.9457673 2.2363572 1.0616827 -0.5939166 0.090698436 -0.98102593 -0.80667186 -0.3259025 -1.332123 0.70447594 -0.06446755 -0.6529457 0.94408995 -0.1467069 1.047929 -0.10930815 0.16535923 0.11321944 3.79043 0.088461444 1.2973552 -1.1499205 0.077068105 -2.2036486 0.084273174 -0.042409375 1.9222867 1.5563401 |
91,528 | 3,4-dihydroxyphenylethyleneglycol is a tetrol composed of ethyleneglycol having a 3,4-dihydroxyphenyl group at the 1-position. It has a role as a metabolite and a mouse metabolite. It is a member of catechols and a tetrol. | -2.2051396 2.5895255 0.1485496 -2.921518 0.045455657 -4.509073 -2.5482836 1.0438099 -1.6314404 1.0910686 4.4961567 -4.46301 0.22707134 4.1310725 3.188051 1.2349589 1.4040407 -0.11663492 -6.97141 2.8057628 -2.8801296 -3.837376 0.016372144 -3.8210618 0.6039909 0.11249557 0.34286717 4.1802387 -1.3938909 -1.8358748 0.2237173 -2.1387167 0.85590994 2.1441817 1.2349426 3.0174668 -0.24597028 2.1703653 -0.6535487 -0.37769556 -2.1079342 -0.15671909 0.18701576 -2.6880105 -0.114700735 -0.6930392 3.88715 -0.3974292 0.20556916 5.903262 3.229779 1.0284027 1.4850569 0.6338413 -0.7490235 0.7794875 -2.289489 -0.019832937 -0.9362069 -1.1403772 -1.9987539 -2.2917266 1.006583 1.8865509 -0.256087 -0.84592736 1.1772376 -0.026042243 -1.4688966 2.2654538 1.6121833 1.549016 -0.29880998 0.9986186 -2.049485 -1.9029549 -2.9047892 4.747008 3.3422716 3.485409 -0.12959978 -2.0815678 0.22587161 -0.36894768 0.7959821 -1.6593262 1.5817484 -0.3204431 6.4422045 -0.86332023 -0.5034313 -4.0318484 -0.5080252 0.7580814 1.4132864 2.0741775 0.25638267 0.8358402 -3.8148198 0.29103184 1.6439291 -2.6908464 -4.6931357 -2.4790006 2.6900642 0.19088954 -2.0008817 0.30367562 1.0687411 -0.97160006 -2.6114757 -2.7931337 -1.7940897 -0.6260028 4.2559605 -2.6084049 0.07177317 -0.06957159 0.4785668 3.2803144 1.4236448 0.96697265 -4.546068 -1.1238532 3.3752768 -3.1150162 2.0319014 3.998863 -2.423136 0.71954083 1.4691116 1.026008 -4.548215 -0.24208936 4.7869215 2.1925526 -2.015015 -2.1409142 4.1572213 1.9208435 -3.3211505 -0.42332843 -0.028023167 2.6476486 6.4203415 -5.128812 -0.97956264 1.2912284 -3.8226576 1.634279 4.1902475 -1.6476233 -7.676527 2.0164356 -1.1499668 1.8636227 3.9612725 1.9014002 0.49326634 -3.6780784 -1.1466823 -0.21196133 -0.65415967 -2.4975843 3.5767672 -0.83198637 6.8296857 1.528511 -0.68802446 -1.3822842 -0.4638099 1.4378884 3.1582758 -1.4398003 -0.061381985 -0.45998907 3.7630632 1.3996899 -3.3288083 -0.073678896 1.6363006 -1.857737 -5.2561264 -0.5865252 2.3147483 -0.5096272 -1.9676919 1.2582663 0.11066455 1.421474 3.1109192 1.166502 0.058098536 -0.34520683 -3.2870336 0.7820137 2.952229 -0.18823142 -0.43672448 -0.9567482 0.7867346 -3.829495 2.6009967 2.262495 0.64605016 -1.3937502 -1.1320081 -1.1735759 2.5585134 1.3591754 0.47170654 2.6721263 -0.4464799 -0.3280996 0.6450368 0.724727 -2.0831864 2.609763 1.0105501 -2.7780464 1.305969 -2.778433 -1.8743494 0.71493256 -4.960212 -0.8884822 2.1545644 0.37552485 -0.33091587 -1.0744472 2.4484177 4.308387 0.7723372 -1.2925783 -1.2270021 -0.65842754 -0.5858104 1.0394104 -1.273207 -1.9910033 0.18967104 -2.3128333 -0.9887278 -0.7412246 2.8999364 -0.4246701 -0.6987381 -0.48354423 -1.4868205 2.0424256 1.6250892 4.0468745 0.9276651 1.2721534 -1.5107689 -1.4474049 1.3945221 -3.7243383 -0.010537453 -1.0630699 -0.31792405 -2.845091 -1.6161649 1.2785648 -2.5712595 0.27257586 1.2992363 0.59011185 2.0102816 1.0718488 1.7409573 -1.0841784 -1.9009687 3.8153706 5.7306237 0.32916686 1.5181111 1.1672108 1.4672824 -0.0029336065 -4.1695085 -3.1722033 -2.144913 2.6233485 4.6310225 -3.010455 0.9150584 0.5429534 4.406262 0.895283 0.9465839 0.11303978 4.1550016 -2.1008825 0.44201976 -4.098333 0.7659149 -1.2644658 2.2306051 1.7832077 |
5,280,535 | Trans-p-coumaryl alcohol is 4-Hydroxycinnamyl alcohol with E-configuration of the propenyl double bond. It is one of the main monolignols. It has a role as a monolignol. It is a phenylpropanoid, a member of phenols and a 4-hydroxycinnamyl alcohol. It derives from an (E)-cinnamyl alcohol. | 0.0075785816 3.3361812 0.07808323 -2.6418884 0.7685654 -4.8564095 -3.8684077 1.2550304 -3.3038025 2.5172477 5.5405283 -4.056345 2.1307383 4.02277 2.911178 -0.77476895 1.7765993 1.3251339 -5.222214 2.6402965 -1.604291 -1.6174725 -0.0008355668 -4.7023535 -0.2561376 -0.032580018 1.0698594 5.3268065 -1.8650138 -2.016425 -0.15017821 -1.5749708 0.87459743 1.1329032 2.4624195 2.2428854 1.6651003 1.4403733 0.24166007 -0.1627154 -0.6889545 -0.07753916 0.98702127 -2.2071147 -0.5342801 -0.588174 3.3371658 -0.67391044 -0.27511263 1.7944758 3.2165606 1.2018514 0.89940786 0.95316344 -1.5820798 -0.8376601 -3.0631523 -1.1118001 -0.4363317 -0.69570345 -1.429834 -0.3429855 -0.821784 1.285032 0.25464267 0.55254906 -0.519869 -0.7554171 -0.34676725 -1.0589579 1.3805541 0.49788648 -0.54803425 0.87389547 -1.1840639 -1.6826851 -3.4208522 4.9372067 3.2334359 2.9281807 1.4704611 -1.3725011 0.30199218 0.16564065 -0.6085036 -0.5803298 -0.3025096 -1.5788512 4.644998 -2.2897782 0.26990658 -3.3731742 1.3074999 -0.32513982 0.26230848 -0.53657097 0.09412564 0.38107872 -4.1915298 0.5086772 0.37460044 -1.763817 -3.1929495 -1.0172366 1.0937978 1.8710375 -0.2099345 -1.7224827 2.03337 0.313745 -1.5980699 -1.5690325 -2.5032394 -2.7938945 3.29802 -1.8947127 0.70114493 1.5492742 0.7577434 3.797051 2.2133403 -0.28213337 -1.276046 -0.5454378 4.7673655 -4.734465 1.9782866 4.3099556 -1.0169382 1.5815192 1.662293 -0.26562545 -3.6835554 -0.47156924 3.2974858 1.9162232 -0.6433845 -2.8811615 2.5051246 2.794272 -1.2385695 1.1900781 1.0484083 1.8429219 5.643622 -5.118667 -1.6455137 1.9908412 -3.612174 0.7268824 3.8176951 -2.3822794 -6.265521 1.428501 -0.9512642 0.75475764 0.97516596 1.082913 2.4631944 -3.599087 -1.6052595 0.43581736 -0.33136836 -1.8501998 4.213342 0.15365697 4.8802037 2.963013 -1.4788141 -1.2878056 0.032012198 1.8083612 2.6481135 -0.19401726 0.3770538 -0.6506399 3.217442 -0.45513523 -3.1761963 0.81016755 2.594386 -0.89859366 -4.468092 -1.4303501 1.7299376 -0.36063242 -2.8236659 -0.3527616 -1.2209961 0.46387747 3.7487876 0.4710484 0.3845175 -0.40110722 -1.5255367 1.2013103 3.690553 -0.39059758 0.77695006 0.28854254 1.6006007 -3.635316 1.2698269 1.1467605 1.1755004 -0.9308397 0.003378694 -2.4407637 3.6321945 0.50542545 -0.4931781 3.2743123 2.0156817 -1.337241 2.1095543 -0.025275394 -0.39816436 0.12121707 0.5793961 -2.5326235 0.9120394 -2.3878167 -4.149327 -0.523013 -3.8470454 0.78393734 1.2943338 -0.50134164 0.011962846 -0.6554319 2.2502944 4.425884 1.3663847 -1.2594008 -1.8964541 -1.0736494 -1.175315 0.06167665 -1.6415995 -1.955897 -0.76431763 -2.1405442 -0.6899891 -0.4860661 0.5784909 0.4425978 -0.48648828 0.18426253 -1.937074 2.9092183 1.344585 3.5818937 0.44989008 0.028954118 -0.836012 -1.619161 2.5666664 -2.305165 -1.8592962 -3.1916273 -0.39653596 -2.9858012 -3.2789905 0.48991176 -3.1276112 -0.102471545 1.2727654 0.27165964 1.3469629 1.2013365 0.13020825 -1.0442317 -0.5220117 3.6483622 3.176249 0.8344665 1.6013955 3.1500113 1.3878425 -0.39582413 -4.1023774 -1.725348 -2.5217576 3.1320987 2.4281352 -1.0359247 2.0871785 -0.44058454 3.2511399 2.2261164 0.17850623 0.8037922 3.1092193 -0.2245655 1.4175314 -2.1765895 1.4706564 -0.31817338 1.705827 2.1357358 |
86,289,417 | Sodium[alpha-Kdo-(2->8)-alpha-Kdo-OAll II(1),I(7)-lactone] is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone. | 2.0560737 9.447214 1.7877767 -3.7525456 -7.9984446 -12.4921665 -3.2572746 0.5019405 7.466879 6.0208483 4.792105 -2.9669743 -5.821381 7.699753 0.8796006 0.558498 10.212862 -2.7328658 -19.071936 9.498674 -5.169896 -16.083279 -12.987984 -3.3279502 -8.751471 2.3403058 3.0460413 9.8368 1.5554248 -5.5861464 4.311518 -7.9183903 1.3398211 8.662969 16.154764 -0.0846935 -2.0646758 9.425669 -2.7850587 -0.14019917 -10.784487 4.5764985 6.408333 -0.36089292 -2.2519376 -2.7994833 0.28071064 3.2245739 -7.200928 12.00188 9.894633 -4.31173 8.378923 3.513709 6.1665573 6.260685 -2.1724567 11.419388 -2.3624482 -0.33986965 7.7996893 -7.274119 -1.2506785 14.6193 -4.5787544 -3.6085517 7.634322 3.7256036 3.4257894 -7.76259 -0.56935716 2.258631 -8.213292 1.7337687 3.5197353 -2.1068685 -9.492455 12.091102 3.3639 5.56143 -8.768184 -7.088973 -0.54131234 4.425102 3.9280899 -5.48862 5.4100466 1.1549817 9.958902 -2.1733449 1.0674077 -0.14451885 -2.6093342 2.5631042 -4.4174047 2.700307 6.636525 -0.6002462 -3.2204232 -4.947832 8.729548 -4.355931 -12.147376 -3.1855743 6.589431 4.593678 -2.593035 -0.5098204 0.019289732 5.318566 -5.5937467 1.9070472 3.4645867 -1.0958073 14.584196 -6.789977 -6.984956 1.818246 11.476385 6.525465 5.416325 1.9556279 -10.675466 -5.0778837 8.258627 -16.04288 9.9721 9.7765665 -9.495156 6.9419203 -1.470191 3.8990357 -16.03375 9.839538 20.771265 1.1217391 4.9848537 -0.9877468 15.110308 10.67469 -3.1050768 -1.8992368 2.5171356 6.2945647 12.873321 -9.47738 -6.7338924 13.047367 -8.370438 -0.10865611 1.2225182 5.5570426 -11.785232 3.2684462 5.2385974 3.5375745 15.278899 10.045219 12.33922 -5.4444547 -13.635229 -1.0203278 -7.438191 -2.5881357 0.054514147 -3.2103837 21.771343 5.558266 -10.532648 -1.3609413 4.304564 6.528889 6.583539 -5.0810657 -4.20934 1.5930256 12.961146 10.527222 -1.5532657 2.3528779 -6.9461565 -0.7740245 -11.478136 3.1869316 4.2500534 -0.22889444 -0.12889796 -3.1459367 5.7438707 -0.57654047 9.355276 7.108533 2.7116551 2.6252913 0.55335075 7.408291 9.061003 1.0623323 4.887985 1.5667152 -0.7601639 1.7817163 5.5972114 12.802286 5.071746 -1.8131982 3.100738 -4.839428 2.2887874 6.6234503 4.271661 -0.9967948 -6.6311007 -5.330986 0.33471438 3.698773 -0.73970467 -3.3978512 5.5104437 -1.7746729 2.0524862 -1.841793 -4.0257545 10.814434 -9.744082 -6.738678 -6.256955 3.3372936 0.4630014 3.4719489 2.4720364 1.668571 5.436616 0.85599494 1.7833363 -1.53268 8.111408 2.0532432 -11.15118 -10.5159235 -0.36441052 -4.434092 -6.164302 -0.7731509 7.9352946 -1.5584588 0.34299514 -1.2201737 -5.6066823 -3.0133636 8.102655 4.716917 -4.193293 5.87584 5.172743 5.515546 4.9652166 -11.499348 -3.8303688 1.5890083 -7.6863213 -4.2346673 2.146696 -0.4516549 -1.0346395 -4.699424 6.1687183 0.42177862 9.562114 -1.4111558 1.2655104 1.6400292 -1.1323014 4.5402374 14.570584 10.189684 2.4409454 -0.49968028 0.057527304 2.5432913 -6.256228 -2.9868355 -2.7048063 3.6522717 7.0619144 -8.334493 -11.657747 -4.1396704 10.305476 2.915089 7.638424 -8.110388 21.339195 -1.3866427 0.17448632 -16.444498 0.034235217 -6.033346 7.3098655 7.684287 |
443,199 | 4-CDP-2-C-methyl-D-erythritol is a nucleotide-alditol, an alditol 4-phosphate and a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 4-CDP-2-C-methyl-D-erythritol(2-). | 2.8339393 13.227208 1.5100275 0.2691837 1.0131001 -17.559776 -1.0633702 7.1198688 7.5239096 7.805008 6.9063616 -8.066594 -3.7573264 10.7809 2.2635431 -2.8316746 7.467294 -0.92429864 -22.648096 9.517709 -8.60248 -10.273092 -9.804506 -6.2677407 -10.706188 1.8571172 -0.80898887 10.578268 -3.3761024 -7.5101156 -0.17271627 1.054471 3.0366085 8.945481 13.434165 3.0480974 2.751401 7.3118763 -0.63743 -2.9251547 -6.671365 4.2996273 -2.1159163 -5.141885 -9.867392 0.7159891 5.1588526 1.7984213 -0.9217487 7.3475113 10.854008 -1.1683978 6.8535113 3.8815877 10.143311 -0.09829947 -2.4434116 -0.63637036 -6.533187 -6.9063997 4.3977456 -7.9922795 7.0876737 9.211625 -4.0908327 -1.4459357 3.840159 1.8800505 3.8613698 -0.54256946 1.9230756 6.37956 -12.502331 6.3773584 -0.44757134 1.0764928 -10.997117 9.876257 2.3206553 3.3232665 -3.7317078 -6.53692 0.33359033 2.3013453 -0.5223337 -1.8583922 11.216567 6.199652 9.893906 -5.705875 -2.5818813 -5.2757664 4.1519766 0.8258464 -3.7608917 1.3212696 8.986851 -0.07266229 2.8494596 0.38249847 6.563994 4.3991227 -10.040437 -1.9633656 2.9288914 -1.0437391 2.1430013 2.8456068 4.574483 11.233218 -9.014782 -3.748762 -4.9325643 -3.6921937 12.142576 -2.5147593 -3.3460844 -0.1939824 8.812991 6.341291 9.373835 -0.055260897 -16.979221 -1.162807 5.4886103 -12.393387 16.267742 11.111704 -4.032668 13.765517 4.095835 2.8437254 -12.223491 10.059706 19.504469 0.85107553 7.230449 2.5659244 14.497266 9.350684 -3.4758892 -2.263636 2.6466033 7.1324363 20.22502 -10.365559 -4.8741784 17.789238 -13.175871 4.2750554 11.257563 -0.7509986 -16.94856 2.0077193 -3.2208452 7.685769 13.5215845 12.984526 13.9096985 -6.773915 -7.6076403 -0.761548 -15.078866 -4.605035 2.952686 -5.2973766 24.757841 6.4721637 -7.6123476 -1.7610565 7.315733 7.18368 9.101168 -5.0193553 -0.6396792 -3.6973138 15.7950535 6.4921465 1.4629523 2.239236 -3.131796 -1.9124513 -6.1366267 -1.5894871 6.7518563 -1.4974654 2.8894062 -3.9725208 2.4924955 -3.965379 9.419744 5.1492944 3.2376072 -0.8252409 -0.97414696 8.992259 2.4873261 -4.0362687 -3.8213696 -0.41853693 -4.669312 -5.719092 7.343266 9.625485 5.4785967 2.8146167 -0.7778349 -4.322829 6.2651567 6.951433 4.8492484 2.2601275 -3.0886862 4.092511 -2.5398054 7.6966276 -1.7382361 7.135529 8.726273 -3.2791417 -2.6617303 -11.481585 -3.2232852 4.770648 -9.469872 -9.125496 -6.6196165 0.061752427 3.3906827 -1.8339432 3.019586 7.9188066 -0.14901958 1.8125237 -3.7169058 -1.4492953 10.540319 -1.1334062 -5.692658 -6.1519184 2.24845 -2.9959502 -2.3772469 -3.189271 7.996963 0.066793084 -0.5635961 -5.5786586 -1.2256712 0.0549853 6.6501546 7.3845453 3.325316 4.0030065 1.5177813 7.0065284 -1.181544 -13.842605 -5.291495 1.3663015 -3.4398649 -1.8380957 -1.690086 0.06848707 3.885319 -4.837425 5.448858 1.1887044 4.0976667 -1.6624621 0.87105983 4.320515 3.747773 -4.7673755 16.553139 9.732557 -0.21486825 -9.168026 0.9754213 3.8637037 2.631039 -7.088745 -6.9132175 -0.2084988 7.948246 -9.576185 -2.036727 -6.076983 6.986644 0.66950476 4.6595764 -5.4931774 14.446503 -6.606552 1.957362 -10.690138 -4.86619 3.7523298 5.233947 4.9372554 |
444,514 | Beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide consisting of three N-acetyl-beta-D-glucosamine residues linked (1->4). It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -6.270971 7.3500943 4.59784 -2.1028857 0.44776586 -25.899948 3.8373861 -0.52470887 14.89659 7.3733096 0.9886497 -6.1518397 -11.157231 3.9515939 6.108741 -4.003056 6.881258 -13.499817 -29.288773 14.493179 -7.7470646 -21.919405 -15.937486 -7.3887396 -9.691214 1.8873844 5.8610215 8.696121 1.5898132 -9.71644 3.985127 -3.9896526 4.095867 12.204072 20.205128 2.2802792 -7.462683 14.007684 4.7929873 1.3889965 -12.616491 7.263296 -1.7041495 1.3608642 -5.0875916 -0.54802406 -1.0461199 10.566351 -2.225005 28.231283 10.677513 -4.326276 14.435925 4.56982 21.189505 -0.968824 -4.516172 14.650695 -4.584239 -4.367596 7.662632 -9.232455 3.7966225 6.6337194 -10.215046 1.9971887 8.289307 4.5699472 -0.33936593 -8.588723 1.830901 6.2866154 -17.593494 4.2596827 -1.7898973 -9.2486925 -24.600523 12.992855 0.5520086 3.1608703 -15.538341 -10.4155445 -9.031134 4.9655533 9.09431 -5.039903 11.5343895 3.8323426 12.512867 -3.2630563 -2.642399 1.4936895 0.015348002 8.541343 -4.0070734 -5.0349283 12.753333 3.0806148 -0.75412905 -4.9932795 13.92677 -1.1238981 -19.215912 -1.6459613 10.58777 3.7491577 -4.5838814 0.94837755 2.344728 9.516876 -11.406252 7.37309 2.4325564 -1.806773 18.971933 -13.236372 -4.753277 9.181145 12.826778 11.929529 11.173791 4.6476955 -13.75431 -5.1553655 11.386959 -24.82961 23.781881 12.143556 -15.638457 12.279439 1.2017213 8.497388 -20.107094 24.977621 27.118698 4.497164 4.947624 -4.961537 25.639997 18.757215 -9.938901 -1.3782219 4.091104 8.185016 29.805758 -13.844015 -9.62129 23.274382 -17.26628 1.8204367 9.551149 5.5596447 -14.249258 7.175879 2.0053332 5.0761523 25.009209 14.07166 28.39261 -6.0799713 -26.815256 0.21338822 -13.966288 -1.8793707 8.291299 -4.4829397 35.65953 11.987811 -17.75736 0.64577407 10.6282215 15.441735 12.309622 -1.6062977 -4.690121 -1.2742645 21.348911 20.79185 -5.5884967 -5.0204153 -12.844158 2.6807358 -13.106943 1.7739702 1.4135057 -3.8503032 1.7241447 -9.545866 5.6290684 -0.010229528 10.445013 6.85458 4.46434 8.042936 1.0009344 9.229003 3.6413548 2.012769 3.6401238 3.627215 -0.7878038 -3.5222015 6.937516 18.605 5.5717864 -1.4875537 -0.36890912 1.0032902 -0.2804703 9.7986145 2.4295988 -3.7356634 -8.233299 -4.507193 -5.8380218 12.213837 -4.626198 -0.81292504 7.125577 -6.087595 -2.0231173 2.5991416 -3.9620628 13.578974 -6.674466 -11.105003 -12.439836 6.5515146 3.442409 9.134453 -1.4813728 3.2119408 0.9411475 0.57583666 -2.1199796 2.9761949 11.939474 -1.7463837 -19.250362 -8.486016 -2.3205214 0.65605086 0.21963969 -5.696284 10.216393 2.4032001 2.9106412 -8.889127 -4.9644003 -2.0994942 5.747272 4.964024 -7.6500645 7.54744 6.4537253 9.686442 1.3087219 -18.612453 -7.3077435 4.197679 -7.428356 -10.097547 2.4939628 -3.016976 2.4825156 -4.8090897 8.807644 9.888339 15.802198 -4.9060225 1.6327987 0.23403683 3.527643 3.1658902 19.636753 17.512703 -3.6670794 -8.713012 10.621641 9.849197 -2.2978203 -1.3104377 5.1228533 1.3523774 13.590066 -12.705485 -6.784684 -3.220781 16.350994 4.2124667 11.036396 -9.877376 23.53715 -3.3032153 5.4418344 -23.080496 -4.2794056 -3.9230125 12.367699 5.9872556 |
21,725,522 | 3-acetyl-11-methoxy-1-tigloylazadirachtinin is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid. | 4.801777 6.475749 2.547134 -5.441608 -12.8720875 -15.977301 -9.759394 -5.660525 9.071372 9.948777 12.550636 -3.653864 -0.53035915 11.633077 4.69998 -3.9267402 20.004656 -4.6291275 -23.891207 10.58461 0.81127715 -20.404116 -15.13267 -0.6463395 -15.727813 -4.2720313 -0.72874945 19.737295 -0.047917936 -10.809253 4.5183992 -5.3794503 -1.3226979 13.184885 19.157299 -2.937553 -4.3710966 15.07238 2.0012832 -4.5240874 -7.45466 13.599212 12.238287 -9.168835 0.21296799 -12.232502 -2.5065472 -0.24443963 -3.1971471 11.085857 15.592778 -13.612391 8.909007 3.4838192 9.099517 13.918625 -10.165183 7.9325037 -6.1271567 -3.233424 11.089149 -11.483703 -7.590724 28.475065 -9.122304 -2.279411 9.204712 6.0202184 8.570443 -3.417149 -9.072523 5.297966 -16.5303 3.204758 4.2932134 -1.9347917 -16.866396 21.244276 2.8067167 14.938331 -11.144372 -3.3311696 -1.0568657 16.19565 4.0767417 -13.544748 2.5270774 -6.587686 19.229725 -4.4967055 2.5088754 2.994128 -3.9207447 5.886881 -8.156913 4.3099327 7.428855 3.429574 -3.5217316 -8.8605385 8.516079 -13.894432 -13.190218 -2.3259335 11.703018 9.679226 0.21165791 -21.176504 -6.0448484 14.414866 -5.3021803 5.264174 -0.48771405 -3.0073493 18.898617 -6.5717745 -2.7269957 1.4849437 12.400967 8.721378 2.5974822 4.0551853 -6.0733514 -2.5789156 14.163483 -28.326817 21.273848 6.2656975 -5.1997414 14.3114805 1.1634809 3.8985755 -18.876036 18.186522 22.945194 6.906554 4.0836587 4.646429 20.502825 17.087355 -3.8023827 -1.4477565 -3.7522266 2.2716808 11.907825 -16.745205 -12.115531 11.704783 -9.686311 -3.6613533 -4.223864 3.5402198 -13.731017 6.5603304 6.0763264 4.231381 9.941783 10.908774 17.019993 -10.440528 -20.051495 1.2592388 -3.6563115 -7.9268107 -7.1543894 -1.6013294 30.921339 15.804677 -25.367373 -2.1514547 8.576322 16.818014 3.0506055 4.595334 -7.5141454 -2.9160197 8.956797 15.029891 -2.8303423 0.16792083 -8.49245 3.7317708 -18.526323 -0.058463812 3.3828778 -0.9377171 -15.909851 3.9509304 5.1047587 1.6269068 10.729484 5.514884 3.1506557 -3.4226413 10.270663 -0.09476748 19.73245 -1.5684857 6.7889185 8.396002 -1.4205638 4.0498576 3.8640406 19.687874 5.9644637 0.657819 12.593154 2.075393 7.127525 12.230066 0.2538269 -6.206666 -8.308606 -17.650198 2.9312625 6.7284403 -0.817194 -0.64367056 6.8278623 7.268479 5.737882 -7.1559315 -5.239551 6.3400726 -7.7477503 -8.639884 -5.830526 5.6209145 4.8807473 10.094234 7.468718 6.5454187 2.3705714 -2.4714828 2.111636 5.202898 3.4871144 0.2153975 -15.92916 -13.151967 -2.2599063 2.3896737 -11.099363 1.4512799 -4.5801907 -9.149884 -2.1229482 -0.32877287 -11.876041 -12.251181 3.681165 1.2270579 -4.5213118 0.6996542 4.8433347 12.373119 0.20371029 -9.123054 1.67116 2.8312135 -12.558301 -3.608072 -2.9606326 -0.7441019 -2.5015016 -7.8701863 -0.54979855 1.3353554 8.579105 -4.467594 0.326775 -8.318297 1.2741861 14.799626 14.2373905 0.96002567 -0.2652802 4.83564 -3.453639 -0.6201627 -19.210016 -3.8269722 -6.9114456 9.154628 3.8465657 -9.616339 -11.557703 -2.3217814 13.082318 4.3133965 14.328846 -4.7455378 27.154715 1.247844 -4.477605 -23.129877 3.9595857 -6.265023 5.981698 15.604262 |
19,161 | Bumadizone is a carbohydrazide obtained by formal condensation of one of the carboxy groups from butylmalonic acid with the hydrazino group of 1,2-diphenylhydrazine. Used (as its calcium semihydrate) for treatment of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug and an antipyretic. It is a monocarboxylic acid and a carbohydrazide. It derives from a malonic acid. It is a conjugate acid of a bumadizone(1-). | -1.3799696 6.5571 -1.0487125 -5.0815825 1.3846557 -8.585141 -6.085113 4.346261 -9.879009 4.826966 5.8230696 -5.81719 2.0131674 0.5958743 2.7451324 -4.46153 0.53940064 0.6844659 -8.084032 4.445024 -7.2546463 -2.059378 0.31964812 -8.4199295 0.3137006 0.6922989 -0.11381829 5.300752 -1.6902436 -8.703958 -2.7782016 -2.846268 -0.4925962 4.1140404 0.6685741 5.9095244 1.6863097 6.1478167 0.09085028 4.773196 -4.9118543 0.54381484 2.628275 -2.7927487 -6.0884256 -0.95194423 5.287069 -2.326194 -2.9260354 3.6962848 8.620623 2.0393047 3.3174915 3.320815 -0.6642251 -2.3136172 -0.27128437 -4.2291775 -5.2939095 0.42660242 -0.3294706 -2.009887 2.077079 4.9759154 -1.7333102 5.875139 -0.30559188 -1.599306 -0.91174185 2.0149772 -0.20100388 3.8330178 -5.309252 2.270064 -3.3248599 -1.0685679 -2.661639 3.9126258 3.4297736 5.9933295 -0.20850155 -2.6876235 0.64580274 3.0571966 -1.0099701 -3.9995065 2.3998642 -0.6086752 7.6232476 0.5399804 0.85724384 -4.3285794 -0.8217832 3.2342684 0.26266247 2.5955834 -1.7183557 -1.3551323 -5.519465 0.16207516 -2.5547366 -1.0074323 -4.505246 -3.3534808 -0.41687685 0.9756463 -1.2995601 -3.5657485 0.3066193 3.371015 -4.0658545 -5.414158 -7.646999 -2.7882254 3.2142525 -3.1633468 4.164194 5.502451 0.25332752 6.564982 2.8613687 -0.63239485 -4.7432094 -2.21525 7.878309 -7.9273853 6.1464186 8.26057 1.5228355 0.649436 9.935017 -0.50213253 -8.794292 4.365204 5.3347826 2.423409 -3.3561459 -6.0591083 4.323367 1.075719 -3.5889184 0.5880835 0.31931597 4.2568398 11.621026 -8.462067 -0.7953133 1.8337164 -4.706724 2.4003336 8.461439 -7.4956617 -11.59882 3.0899613 -1.0768672 -1.9572552 4.208763 -0.532085 4.0638204 -6.6846576 -4.0594635 -0.4961583 -5.1349077 -3.6848626 4.015798 -2.9167662 11.832278 5.869298 -4.994783 -1.244733 -0.53344077 0.20233364 5.4536786 2.3471825 3.86907 -5.378619 8.90885 2.9321032 -11.1293 -6.052476 9.692974 0.06621143 -7.226347 1.6537406 5.3729568 2.8433528 -8.712582 4.1181064 -1.0612198 2.156056 8.165881 1.5758016 -0.42910582 -3.9589195 -4.715536 -2.9066277 5.6305256 2.8067575 -0.028516944 -0.21202278 -1.5701082 -9.603508 1.8436142 3.9636998 0.6147091 -0.8093847 3.3231344 -0.4902542 6.0366845 4.5754304 -1.170008 6.9037395 3.5845752 0.49818978 6.6018124 0.54506487 -6.236363 0.78161776 2.239619 -3.6603384 0.7341364 -4.2958965 -7.3724213 -0.8377344 -11.119872 2.1198783 3.7123902 0.4146972 -1.8266239 0.06416539 2.1837933 8.197482 -0.85455304 -2.4812646 -0.4303295 1.1337668 -1.2100161 -0.87652516 -0.37787336 -1.0648012 -0.37489998 -2.3507144 -1.9915257 -0.36001593 -1.5278733 -3.6461635 2.826544 -1.5427125 -7.659023 3.4629092 4.488239 5.790185 3.187891 0.47202015 -4.028669 -1.0130973 5.669983 -3.1747959 -0.19054443 -4.8309126 0.033751562 -3.0008984 -4.371345 0.7463555 -3.3524637 -0.18073988 -1.1374433 0.3167578 3.4818685 3.2930732 0.58128303 -2.6745467 3.6292377 7.3419724 9.500298 -3.5961676 0.36726168 3.472923 1.5234122 -2.3951566 -8.591571 -6.312454 -2.86048 6.0780406 4.9578357 0.30818725 6.9629555 -2.819999 4.309767 -0.16502145 5.601568 1.3300581 5.7953234 -4.1191616 1.4842832 -5.7701435 1.8420349 1.0647585 2.9642556 4.5158396 |
90,659,818 | QSPSYPDREYSDEDRQIKQMLHQECPRL-NH2 is a synthetic 28-amino acid polypeptide consisting of glutaminyl, seryl, prolyl, seryl, tyrosyl, prolyl, alpha-aspartyl, arginyl, alpha-glutamyl, tyrosyl, seryl, alpha-aspartyl, alpha-glutamyl, alpha-aspartyl, arginyl, glutaminyl, isoleucyl, lysyl, glutaminyl, methionyl, leucyl, histidyl, glutaminyl, alpha-glutamyl, cysteinyl, prolyl, arginyl and leucinamide residues joined in sequence. A synthetic version of the peptide epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an epitope. It is a polypeptide and a peptidyl amide. | 0.4552831 48.04204 3.900288 -91.84849 6.249052 -96.916145 -24.749153 40.183556 -49.596638 21.639961 45.61705 -79.77879 0.60945725 -32.633183 -13.491995 -49.349346 4.083706 -9.160671 -70.27012 41.78052 -74.438644 -44.583748 -42.83047 -76.623344 -28.95592 29.783693 55.664616 51.07848 -43.173817 -72.369125 2.2727542 -36.793137 -1.5927745 68.82021 33.622925 35.920357 -10.5016365 46.277462 5.941817 87.218 -33.777714 -10.208996 -11.382322 -3.3341208 -100.28518 -9.167562 2.43189 24.457808 -30.010237 66.7973 55.177753 28.595371 8.970549 43.999943 48.167866 -10.350509 41.695038 11.742744 -14.195921 -25.202919 3.5698729 -37.479828 66.001785 33.912586 -57.704353 38.60917 45.919434 28.793936 0.17517796 12.712859 9.616492 58.23907 -76.032104 4.256946 -40.258877 -7.7164 -48.5003 -6.6447787 21.111624 70.4386 -83.12 -54.668243 -41.36983 67.66798 58.125957 -40.665703 7.2415504 46.052105 63.90159 -1.1699017 -8.6691265 7.858758 -17.9503 50.043983 -10.488564 13.139885 0.68304545 -16.475481 -45.770836 27.084063 22.857504 16.88642 -54.220547 -42.66872 9.70517 -31.51473 -29.087978 -4.3625793 -9.555143 77.809746 -65.56042 -40.937687 -58.309433 23.9834 31.364552 -35.204243 27.581717 52.187023 23.854319 67.52975 36.172295 -9.335544 -47.858635 -4.0857215 47.572575 -80.68396 104.82292 102.29114 -2.526844 38.17496 109.218346 6.2627306 -71.66143 82.06034 64.306595 -24.461023 -25.898273 -12.723343 122.01339 6.5220847 -15.06462 -40.345955 31.103792 69.59275 89.462204 -100.85897 -21.550661 60.52325 -77.19257 2.8307476 29.48507 -2.3766842 -41.881077 23.801712 -17.132458 -10.051114 71.32023 41.34658 77.60839 -41.639416 -102.81469 -4.896277 -46.597336 -68.37359 30.422928 -73.804726 116.27698 40.201015 -52.608746 1.6840565 -34.988663 46.34471 29.397617 10.901688 -0.46260324 -38.915417 105.92243 98.78278 -109.45735 -120.67292 70.98306 -20.355312 -45.980732 40.29471 64.27964 27.9309 -28.874565 13.485868 36.357395 66.91687 91.69948 67.030235 18.708551 -43.165123 -45.07777 14.24483 39.012955 32.22385 23.192753 -12.090801 -38.31086 -56.654312 22.5338 59.061363 -10.68061 -25.25171 54.59747 41.634377 45.65851 55.66772 14.617569 12.657005 13.763281 -21.497074 38.507687 38.559082 -75.61798 -8.274492 32.3644 5.1181893 19.707447 20.413584 -54.05434 24.139223 -95.28461 10.334541 -22.316032 19.881506 -66.82685 50.436222 -5.1479726 12.756692 -83.00418 -32.076176 30.738266 37.34028 55.403927 1.0535712 -9.002054 10.695781 46.27624 5.800874 -18.5493 -14.961342 19.905684 -43.253036 3.3328252 -7.2128444 -49.416115 33.608116 90.72736 36.521034 -2.454984 43.354862 -34.842327 13.611991 81.76666 -44.4346 21.453325 -26.470411 16.437574 -65.24341 -21.352253 0.09453358 12.77471 9.516347 30.699078 46.714737 73.18306 -32.384468 -28.982582 3.8407433 34.272736 52.055023 77.9584 -23.527102 -14.208501 4.2479253 -33.789078 -16.21053 -56.477142 -0.2865057 -9.288474 22.157528 68.74413 -8.08385 6.3377666 6.960771 39.140476 -26.332287 101.21753 -16.365992 55.878956 -33.42872 -18.677454 -74.49921 20.743467 0.9349576 52.915974 38.161167 |
122,391,325 | S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione(1-) is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione; major species at pH 7.3. It is a conjugate base of a S-(1,4-dihydroxy-3-methylnaphthalen-2-yl)glutathione. | -0.013316691 5.2327237 0.7859888 -9.189517 -0.709787 -11.183877 -3.3034756 6.2236505 -4.098781 3.107105 8.824393 -8.373893 1.7445194 2.2238157 1.5138506 -6.1889477 1.9958603 0.029171586 -11.061285 5.3362584 -10.322508 -9.418045 -4.5808296 -11.2203455 0.18567754 4.390077 5.973992 8.795269 -4.950225 -8.918386 -4.195322 -7.6274056 3.3407216 8.882038 3.0696385 7.418663 0.09576357 7.1282825 2.3259325 9.820343 -3.6594036 -3.7165928 0.79638493 -3.2869604 -7.2272263 1.0413766 6.4377623 -1.5273192 -2.857678 7.231789 10.865056 1.1939647 5.5537133 8.734442 3.6649451 -0.80901265 1.7819905 -3.5752838 -4.1779537 -1.7156926 -0.8930611 -3.7916834 2.736984 3.9354503 -5.453248 3.815889 2.514836 2.6284525 -1.2723886 2.6784368 3.415448 4.35065 -6.8350325 -0.9369763 -6.8709564 -2.6813252 -7.0480433 2.149911 4.055867 9.206479 -5.6756506 -8.618665 -2.472192 3.5570118 2.6439714 -3.5559251 -0.36405367 3.7484114 4.934435 0.9902859 -2.4587035 -0.9279037 -1.0032337 4.6423016 -1.9605843 2.6616032 1.7255774 -0.71044827 -7.522021 0.90554976 1.7857534 -1.99056 -8.316998 -5.18167 0.3821146 -2.2366135 -1.4963936 -3.9907317 1.1357356 2.8156874 -6.917398 -5.0040717 -7.738239 0.8471377 5.636217 -4.561342 3.40782 0.77220047 3.8501544 8.751707 6.7870674 -1.708602 -7.6732545 -3.5427306 7.6753597 -9.636452 10.712993 9.661617 -2.1749487 3.124285 10.931473 1.0479212 -9.739216 4.858754 9.338577 1.8586667 -3.0440881 -5.317993 12.276335 4.4781604 -2.5799346 -3.313772 1.3278832 11.976615 13.265557 -10.811711 -0.3197658 5.3117175 -7.8724074 1.4030644 7.4743094 -1.6899242 -14.950116 1.7433653 -1.8372513 -0.083673105 8.780128 3.9137666 4.4450216 -7.438967 -11.365953 2.8881915 -4.279894 -8.718415 6.2115107 -10.949566 13.396327 7.074381 -7.7029176 -0.73891944 -3.6962266 3.0915797 5.6632113 -0.7783896 2.268682 -4.4155774 11.545095 6.327988 -8.486394 -8.987611 11.869161 -1.6779594 -7.9497766 1.9523777 5.630282 0.008704923 -8.801524 3.5357301 1.8846227 6.629785 11.556901 7.3498106 0.078752056 -4.659685 -10.419561 0.47824532 3.2171364 1.195746 1.2071676 -3.8113673 -5.452468 -8.719262 4.041422 7.1387706 -2.924956 -2.1412237 4.6314893 1.4700341 8.597093 5.1259613 -1.9404787 5.5125566 0.6421301 -0.51555395 6.227886 1.8219019 -9.224488 0.6194639 2.3245857 -0.620406 2.082675 -0.113321714 -6.836213 1.413051 -12.947777 -0.556775 5.1211143 -0.57905513 -5.243506 0.13529603 2.1845255 8.116579 -5.698325 -4.769641 2.0303252 1.4738345 3.5414572 -1.6118885 1.422158 0.73328495 6.3164616 -2.9450903 -3.9000032 -2.9228199 3.2031903 -5.2146754 2.2388768 0.9280166 -6.9840603 4.8040166 8.549501 6.258094 2.38468 2.3406994 -5.580954 -1.2340982 10.166201 -8.3970585 3.5214696 -6.418478 3.4787571 -8.768063 -4.225601 1.9015911 -2.5439436 2.7881846 3.019739 3.9970298 9.153432 0.48232415 0.4219547 0.6286473 7.907876 13.414828 12.5437 -4.640695 4.171108 4.4084673 -3.18571 -4.106374 -9.870582 -4.4069557 -6.5295963 3.6608837 9.74283 -2.2521808 3.522541 0.92560434 7.598669 -1.8571837 13.824284 2.3526962 8.422787 -4.4734097 0.30561432 -8.856506 2.5026195 1.2342025 7.531701 3.144061 |
1,566,596 | N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)quinazolin-4-amine is a member of the class of quinazolines that is quinazoline which is substituted by a 4-methylphenyl group and a bis(2-methoxyethyl)nitrilo group at positions 2 and 4, respectively. It is a member of quinazolines, a member of toluenes, a diether and a tertiary amino compound. | -1.8305565 6.873097 -2.9196615 -4.4245815 2.442339 -4.022886 -8.53032 3.4068696 -5.2820253 5.2705255 7.2270236 -8.004395 1.3031954 11.05608 4.000179 -4.494988 2.8121507 0.7473687 -11.165674 5.093928 -4.6656528 -1.0981661 -0.5968485 -8.742614 -2.031765 1.2634352 -2.3188446 8.842087 -2.1165438 -5.516071 0.7041868 1.1765358 0.80602896 7.126227 2.212857 4.434667 0.12902956 7.3504434 0.12940727 -2.9951766 -1.3867738 2.3375843 -0.15128419 -5.9917555 -2.541194 -3.0896764 8.343991 -5.423297 0.84041244 4.7403708 7.008726 -2.2453415 4.3338003 4.293873 -0.91582584 -1.7087153 -1.5766311 -6.357016 -6.481185 -2.0327904 -2.8096423 -0.8078593 -0.41243583 4.9399266 -0.33705527 0.36459753 -2.0387778 -1.5291319 -1.9388165 3.8651369 -1.1099783 0.5728253 -4.2995353 1.7829334 -3.1823022 0.6185484 -4.053915 8.673396 7.7565484 7.087171 0.8106542 -3.6869054 1.5891206 -1.0618867 -2.6010997 0.25730458 1.6849573 0.34771818 10.767633 -3.5285072 -4.0484796 -5.139457 0.816123 -0.54512155 0.7705555 2.1449745 0.27046198 -0.8268894 -1.4470619 2.715447 -2.6957376 -5.532918 -5.0729914 -2.0702314 1.4963881 2.3429873 2.697702 -6.3048844 0.82279813 5.7384033 -5.793505 -3.0547235 -9.426703 -5.0678663 8.466222 -4.115386 4.5023465 4.005717 -0.005502805 7.779382 5.0361757 -0.37146968 -7.462657 -0.8851725 10.317958 -11.085938 10.202108 4.8766146 0.036450002 4.9732337 9.330701 -1.5110072 -10.421463 4.6039505 8.915356 5.2389727 -1.6885011 -3.7149901 4.915037 5.984141 -6.675463 0.4456489 -3.6189442 2.839234 9.077977 -8.080817 -2.4082441 4.4021 -9.26547 3.2151244 9.994762 -4.837995 -13.1107025 2.8665829 -4.5800633 -0.7107632 4.4337196 1.78649 5.2965193 -10.288656 -2.74188 -2.075517 -8.156697 -3.7977815 7.9535995 -2.8805356 11.703698 7.5009036 -3.7184856 1.5170414 4.1558924 -1.0399625 7.4094357 -0.18953994 3.4473348 -5.667981 6.608572 1.4010189 -7.9508643 -1.6217667 6.9149175 0.39678168 -4.828066 -1.8551455 5.123517 -0.20396596 -7.255833 6.842953 -2.2251253 0.11605349 8.965808 -1.0731816 -2.8833683 -1.8694942 -3.1936626 -4.378578 0.54318666 -0.42789173 -0.24871725 -0.1616247 2.0022552 -8.963271 1.0075136 3.4953556 1.3433474 1.4943447 -0.22610441 0.29506147 6.41009 4.2924747 -4.079055 8.76982 5.6351686 2.672225 5.522051 4.4395523 -3.2297997 6.2895565 -0.6863186 -2.885001 2.240979 -12.781602 -7.536796 -1.9922937 -11.023157 -1.0421404 9.070469 -4.414833 3.4260492 -4.555457 2.2867785 10.630701 0.30115086 -5.9499083 -1.8648722 3.396205 -0.75447416 0.14452371 1.4306893 0.84937656 1.6848539 -4.396791 -2.8324072 -0.9909355 -1.4626187 -2.725569 6.2342167 0.26770958 -4.2949734 3.017533 1.311788 3.5492887 8.083753 -0.4638175 -4.4945617 -0.83679783 3.7920737 -6.6452065 0.54950655 -8.546673 -0.031286865 -2.39738 -7.452533 5.4805107 -3.0671046 1.1155324 -3.9534602 0.26315355 0.6872226 5.505819 1.0154254 -1.4629381 4.174444 6.306858 14.600425 -4.2694244 2.8703012 1.594882 2.5400486 -1.6969467 -6.813019 -9.262798 -5.615256 6.6427145 4.265757 -1.4831916 8.138412 -2.0217016 3.8981714 -1.7273811 0.6949324 2.095346 8.737119 -4.13761 4.377977 -6.5420694 1.7612774 3.9877238 0.73104846 5.26116 |
7,015,693 | L-seryl-L-tyrosine 2-naphthylamide is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-seryl-L-tyrosine 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. | -3.1610858 6.2628922 -0.4618109 -8.626676 2.6604419 -11.9651985 -6.36303 5.27402 -7.341875 2.4437597 7.785602 -8.43692 2.1650329 3.583239 3.342318 -3.5211604 0.962818 0.5749374 -11.88712 5.9393415 -8.930052 -4.6283326 -0.6712973 -9.189772 1.7621999 0.2769983 0.9672822 6.6134157 -4.767953 -7.4766717 -0.8896726 -4.234345 3.116559 3.9133327 -0.70140123 6.1751876 2.1420023 3.8895538 0.8260833 5.067718 -4.111504 2.383196 1.6957456 -4.7684813 -5.958079 -2.8984413 8.100808 -1.424136 -3.8685188 7.3779006 8.904618 2.881127 2.2752213 3.966781 -0.49865308 -1.8294895 -1.4410933 -3.2790847 -4.954462 -0.67406285 -2.3371425 -1.0641894 3.5645561 1.7236207 -4.7883234 4.5939374 1.647389 0.84020627 -2.6872513 3.742518 0.5287479 5.8051353 -4.0054445 2.040967 -5.0031223 -0.6180258 -5.4642563 4.509137 5.4430227 9.480315 -2.2907164 -5.4594493 -0.36764956 1.2560103 1.4861968 -2.3978906 2.73382 0.56080985 9.137526 -1.6175177 -1.3924913 -7.536689 -3.1277547 3.6792123 1.5204087 1.7291309 0.6013435 0.07088506 -10.945727 1.7271461 -1.5085596 -1.6556048 -6.432157 -4.931549 4.065184 -1.905911 -0.6849413 -4.730557 1.9414749 2.8907387 -6.8747625 -7.276588 -6.5278535 -1.2738401 7.6378474 -4.8683376 5.576351 3.0781476 1.8036089 7.938588 1.7109532 -2.1210914 -7.915895 -1.9307381 11.479582 -8.673901 6.9333243 12.235951 0.12720361 1.2244984 9.819439 2.5289187 -9.30343 3.8870056 9.095122 2.4135952 -5.708515 -7.0684834 6.132457 3.6322227 -2.1098058 -1.9302266 2.104256 6.7330437 15.175255 -10.606181 -1.9389218 3.8922813 -10.024112 2.032378 12.619106 -6.062551 -12.970373 3.35069 -3.4891982 0.5552276 5.9913898 1.3420897 3.0923505 -9.631514 -4.3741117 -2.2413168 -5.334727 -5.9618907 7.817788 -6.1928024 15.819996 4.0609 -4.3040805 -4.146 -2.2334015 0.5790515 7.139077 -1.2872527 3.6502748 -5.702091 11.285725 3.2476983 -12.352067 -6.0369797 11.526243 -2.136473 -8.483539 1.1963406 7.229267 2.861571 -7.476852 2.3136568 -1.1041133 3.034107 11.854346 -0.38640442 0.59444886 -4.9081993 -7.4877005 -1.0111738 4.7720904 1.8920122 -0.732894 -3.4818995 -0.9370842 -13.996689 3.0728698 4.0055337 0.72943366 0.10354467 3.0157833 -0.5362606 9.075109 5.5676875 0.0948693 8.223777 1.6164587 1.693006 5.2137194 4.2157564 -7.201624 4.098555 1.3452326 -3.4116588 3.11323 -7.0441713 -9.42384 -1.6808587 -10.930865 2.2605515 5.27483 -1.0948541 -2.6996045 -0.5896756 1.734436 11.545394 -1.6248183 -4.7710114 -2.5552385 1.3923211 -0.8346875 1.214076 1.6566823 -1.2338052 3.1242056 -4.3152747 -2.9049547 -1.4146776 1.0341308 -4.1492314 2.2839775 -1.1783173 -6.9530883 5.2832904 4.943589 9.50248 3.6141343 0.64912903 -7.07977 0.2080479 7.966879 -5.6481495 1.961005 -6.4819484 -1.3293873 -6.0021644 -5.1561255 4.57986 -5.7037005 -1.1523051 0.15857303 4.3031635 4.455402 2.6372638 1.1902959 -0.96276367 1.7352588 10.162922 14.38424 -5.383437 2.8182979 6.799509 -0.12372443 0.16263902 -9.803672 -8.542609 -4.918053 9.696201 7.9608808 -3.5324502 5.621454 -0.012864299 7.5068398 -1.8861696 7.1816535 -0.098611884 8.877275 -4.028683 1.0491235 -7.0452857 2.541132 -0.14727306 3.2769115 5.128485 |
86,289,945 | 4-(5-O-phosphonato-beta-D-ribofuranosyl)phenol(2-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 4-(5-O-phospho-beta-D-ribofuranosyl)phenol; major species at pH 7.3. It derives from a D-ribofuranose 5-phosphate(2-). It is a conjugate base of a 4-(5-O-phospho-beta-D-ribofuranosyl)phenol. | 1.4847271 7.047163 1.512934 -1.1641517 1.8940334 -11.798974 -1.3158088 3.6934576 2.0522547 3.2956824 4.256743 -5.310252 -2.2148821 5.9098487 3.371923 -2.359396 1.8814756 -1.271278 -12.275523 5.6413817 -5.7679014 -7.3822317 -5.2943215 -4.8294816 -4.3538127 1.8794231 -0.026821915 4.978715 -1.4255311 -3.5558221 -0.7740899 -1.49359 2.8244324 4.3395224 6.357715 1.8435397 0.9920108 4.458268 -0.45579696 -0.6704775 -6.564146 2.8590424 0.0729751 -2.726552 -2.6836236 -0.068752676 4.91846 -0.75742567 -1.4511278 5.9912753 7.4300036 -1.2492232 5.1077123 1.9038895 5.5769496 -1.0001727 -3.9895346 -1.2406095 -4.8986797 -1.4770973 1.2544314 -2.8944812 -0.052283503 2.809252 -0.42730296 0.36465114 1.8018291 1.2416624 0.29223502 -2.1296842 0.9347134 3.355126 -3.5339787 2.592284 -0.025350988 -2.4788523 -8.7580805 6.390599 2.4116318 2.111503 -0.4764973 -5.6564665 -1.7283843 -1.8008672 -0.51160437 -1.1595474 5.7734213 0.81547195 6.144747 -1.8253546 -1.0425693 -3.5934236 0.41351315 0.029941123 -1.8888601 0.47031492 6.1634784 0.47397947 -1.3268409 -1.3544006 3.348331 -1.0786513 -7.7950053 -1.4948882 3.669254 0.8026539 0.36324728 -2.6719632 4.06001 2.1605833 -5.4822855 -0.87157595 -0.07943967 -1.2235796 9.761133 -3.4392335 0.2849999 -1.6570234 4.735308 4.0942316 5.93346 0.051223837 -9.756078 -1.4525865 5.7532554 -9.816179 7.3594694 7.054806 -2.9309146 4.5449834 2.1288836 2.0412498 -6.9977074 4.7003136 10.708503 3.658336 4.059485 -2.7377732 6.162991 6.013427 -1.1407235 -0.28231815 0.5964799 4.146797 12.261834 -5.6067233 -1.4763534 7.5790796 -7.3274417 2.0074084 8.197483 -0.12233861 -10.31532 -0.18155588 -1.010612 3.6866379 8.088243 4.3533444 5.6139216 -4.9986815 -5.8884764 1.253669 -4.85184 -2.276063 4.5381403 -3.2702694 13.495131 3.662117 -6.599045 -2.701965 2.982944 4.718699 6.303319 -2.484699 0.062589 -1.708013 6.6541615 3.397188 0.59544206 1.23389 -1.0442116 1.1091139 -7.2043967 -2.4841354 1.5960639 -1.7503376 0.21394987 -3.4566457 0.3611166 -0.2383689 4.6100707 2.4978065 0.900738 1.5635207 -4.4843173 1.6911795 3.2607822 -0.8898574 -2.8290274 -0.41338795 -1.5432098 -5.833468 4.0832615 6.6526756 3.882985 0.82474613 -0.96269786 -0.27635813 4.858073 5.7553544 0.1652001 1.0448046 -2.7681644 -1.4187596 -1.3266615 2.7350557 -0.5504222 2.7622309 4.004921 -3.3727608 -0.56259227 -6.3863816 -3.4130316 1.9571022 -4.2182927 -5.4867816 -0.41870904 -1.1931506 0.8400723 -1.1929551 1.6220646 6.0741577 1.9467053 0.8767024 -2.464934 -0.6764731 3.4849384 -1.0352768 -2.536853 -3.301488 -0.16887477 -2.8549464 -2.2422936 -1.1516635 4.993252 -0.2574505 0.63438255 -1.6286037 -0.7138116 0.21536416 2.1525426 4.1885896 -0.29580548 1.3513045 0.2697336 3.6864674 0.67020696 -8.118678 -3.0595808 -1.3847328 -2.633518 -2.2367015 -0.41230696 1.0513434 -1.5699921 -2.4087024 0.7738168 1.1109982 2.4742608 1.5032973 1.3224701 1.0428767 2.7063463 1.016397 10.13746 3.9532132 2.7674577 -2.677584 2.652962 3.0637133 -0.7475762 -6.525312 -4.132639 2.2765222 4.6470118 -6.089833 0.6350215 -3.546492 5.72272 0.91252524 2.6105664 -0.5586071 7.74883 -1.7460704 2.8064702 -5.627441 -1.1305766 -0.7053565 3.3174305 4.392403 |
5,281,078 | Mycophenolate mofetil is a carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases. It has a role as an immunosuppressive agent, a prodrug, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, an ether, a carboxylic ester and a tertiary amino compound. It derives from a mycophenolic acid and a 2-(morpholin-4-yl)ethanol. | 3.0322552 6.3879776 -3.1770005 -5.6038213 -3.011573 -2.9835851 -8.683364 4.1249394 -0.70810413 2.3392694 8.905613 -8.523383 -1.1942525 14.251762 2.0109923 -3.2390559 11.134913 2.2040186 -11.734452 3.8712761 -2.5750406 -4.7978244 -6.8343997 -8.396197 -3.1521492 -2.1918411 0.788525 16.013758 -4.4258776 -2.9416726 2.6346102 -2.6616898 3.20091 6.5472183 6.7458854 4.172273 1.2494092 7.18156 -1.6339751 -4.0307403 -1.6997778 -2.067673 2.650034 -7.43017 -2.3586414 -2.8687 5.9545093 -5.5193367 1.8018668 5.0474987 7.2542267 -2.9733696 6.2974005 6.144267 -0.36803737 2.1344643 -3.9679866 -3.1566994 -4.4691944 -3.0656984 2.4636917 -6.515403 -3.2944202 10.088042 -0.8621316 0.11612782 2.924481 1.670163 4.1680927 3.372092 2.6221871 -1.9450544 -4.1500235 -0.3311193 -1.7527252 -2.861804 -5.7640357 15.305862 9.627251 6.7607617 -6.5527983 -6.3729987 -0.2145887 4.6071887 3.0330887 -4.5418477 0.3656946 -1.8104569 15.428142 -5.519104 -3.4011197 -0.3247646 1.5742732 -1.2147181 -4.286411 4.172535 0.60501975 0.19171284 -0.582548 1.6420386 2.6704903 -9.562495 -10.479534 -5.9982553 0.17102699 5.1331778 0.04699055 -4.6667175 2.37769 3.2327952 -4.2280326 0.48287523 -5.772182 -0.45717734 7.3689256 -5.4578977 -3.608764 0.12267817 5.2904987 9.7184925 5.826446 1.7823441 -2.7397048 0.465979 6.2198997 -13.980711 11.316037 6.280265 -2.3197396 7.6610255 5.2531204 -0.5090258 -12.704497 6.5678635 13.810771 3.670402 1.9617469 2.5371666 10.78116 9.435818 -5.2636876 -1.2587279 -1.9281455 6.92939 6.515219 -11.148378 -4.505134 6.354717 -9.736765 0.8761798 2.9575682 -0.86524427 -12.356368 2.728387 -2.477356 1.3520166 7.727511 6.251853 8.673322 -6.315495 -11.382562 1.3243443 -6.2194 -7.3704286 4.5999346 -5.615483 10.974443 9.6455 -4.5426908 -0.6734436 1.0608609 4.50142 4.9346747 -1.5442342 -3.0550823 -1.7215303 6.483722 6.732273 -6.8234363 -0.6022459 3.5993776 0.51178634 -8.671504 -2.0190907 5.584758 -0.051818907 -3.627887 4.659481 1.9806497 4.3745365 5.963645 5.1207633 3.3096573 0.10681319 -4.0953403 -0.9553483 3.3680222 -2.0149522 1.633209 2.268445 -0.086159125 -3.2939122 2.8975186 6.1084986 0.8677595 1.1365963 1.8536973 -2.1190274 2.385935 4.4278674 -2.1089587 2.401989 1.2347203 -5.5594573 4.6476088 -1.0506129 1.9407903 -2.765761 0.12604135 1.2949013 3.9437702 -2.6459389 -7.983223 -0.16536355 -9.570547 -1.9781553 3.2684898 -2.2940392 0.7382348 -2.5820932 2.062801 2.841764 1.3811364 -3.8388922 2.171468 3.2947326 1.5760384 0.21070018 -2.0771847 -3.722257 1.1360269 -6.368485 -7.340048 -2.0384426 -0.32435384 -1.9959263 4.962845 2.1343 -5.4138184 1.7257527 6.0587473 3.837159 6.914044 -0.5490531 -2.9243057 -1.8217521 6.239769 -8.209488 -0.976861 -7.9152746 -0.8820884 -8.433324 -4.0647874 3.647514 -3.7477808 1.4673936 -2.1200638 0.5841274 2.8917372 3.4432297 -1.2652887 -2.0225506 4.3552756 7.78408 10.776386 -0.48560807 -0.73666114 1.1297845 -2.5162761 -2.634416 -15.139155 -1.2419015 -9.312261 4.200541 7.315003 -5.0767746 0.8958381 -2.3315256 8.140364 1.0064157 4.674477 1.5905296 11.910396 -2.0043106 3.4130228 -10.067137 1.6836689 -0.82189083 0.68856114 6.765137 |
439,647 | N-tosyl-L-phenylalanyl chloromethyl ketone is the N-tosyl derivative of L-phenylalanyl chloromethyl ketone. It has a role as an alkylating agent and a serine proteinase inhibitor. It is a sulfonamide and an alpha-chloroketone. It contains a L-phenylalanyl group. | -1.4306855 5.2631516 -2.0540206 -5.0310473 2.0314043 -8.1453085 -7.275314 3.9221394 -6.2235003 2.8994508 7.771003 -6.213507 1.4011923 4.2310514 3.1506817 -3.7963588 0.22302818 0.42966327 -9.136741 4.427428 -7.3599763 -2.793054 -0.90144527 -6.3445826 0.49295256 -0.38855514 0.3868475 6.901735 -4.436341 -5.6051497 -2.960899 -3.0143507 1.6077284 4.5037956 -1.5988531 6.5146894 2.3246422 3.4601552 -0.34327766 2.4010818 -3.2367775 0.67390627 4.1268845 -2.5647957 -5.4709773 -2.951166 7.908647 -4.2754216 -3.4502025 4.963186 6.42379 2.2148633 3.936901 3.5303543 -0.76962006 0.58456254 -2.9946089 -3.4382465 -5.6541295 -0.30526128 0.051708326 0.02422987 1.2955897 1.8050023 -3.8028882 4.251493 0.21447116 1.1242715 -0.42276874 3.1304047 0.96504724 3.4386506 -2.0004776 1.1036736 -2.8642824 -1.3988862 -3.8239498 4.7047367 6.399936 8.957787 1.4858717 -3.0729647 1.4197869 1.3738202 -1.81915 -2.6829002 1.3540101 0.59882647 8.1223955 -0.29744595 -0.7088032 -5.3694043 -1.8843575 2.791508 -0.39517272 2.650103 1.9371464 -0.7604282 -8.067598 1.709369 -3.4290524 -1.4517341 -6.6169176 -2.4342296 3.040793 -0.4405135 -1.2629404 -5.2057786 1.7439556 3.4739704 -6.013879 -5.658141 -4.1251535 -3.0211642 3.7613282 -2.3133388 5.7650666 3.3599982 -1.7948266 7.261399 1.6526357 -1.6959426 -5.4358726 -3.3161974 7.940212 -6.306178 6.3377995 5.388874 2.081661 1.7557759 8.878975 0.05025159 -6.818755 5.269336 4.439969 1.6744182 -1.3422219 -5.3742504 3.1910508 2.8192773 -2.5279613 -0.61206794 -0.36334154 2.710253 10.826623 -8.270488 -2.00319 3.0277035 -6.063752 0.5659189 9.138441 -6.4787893 -7.4000382 0.31960487 -1.071658 -0.6812233 4.023525 -0.33337057 1.3410964 -5.701912 -2.652334 -0.9857513 -6.270803 -3.2313805 4.477876 -3.5764048 10.691133 3.941757 -5.2623963 -2.9293046 0.2862047 -0.6040718 6.0503907 0.07359252 2.1084998 -4.8216324 8.2083845 2.5398524 -8.157305 -4.632978 9.028505 2.90011 -5.5062647 0.62728673 4.3007545 3.9031646 -6.736381 4.3916683 -1.0113753 1.5770224 8.716964 1.253551 0.60198396 -3.2883255 -4.4743443 -3.568188 3.7056913 0.9622585 -0.9748147 -1.9333774 -1.9602575 -12.115222 2.6345797 4.4352536 1.4207948 1.674379 1.9506431 0.01600191 7.3223405 5.7524014 -2.597555 6.9159555 2.0763166 1.6325799 4.607592 1.8344929 -5.3085184 1.6589539 -0.9365861 -2.962721 0.8378912 -7.229024 -8.399429 -1.1870506 -7.667057 -0.04974693 6.699554 -1.5013742 0.76490843 -0.8174319 2.3018765 10.481607 0.3113308 -2.164556 -0.5879696 1.6209278 -0.37990236 0.37703943 -0.47747865 0.706497 0.7026477 -2.807669 -2.8020291 0.49301055 -2.4253752 -4.0994983 5.2336006 -1.1516565 -6.364254 2.1466591 1.1014024 7.0865645 4.140447 -1.1956446 -6.777206 -1.3848453 4.531543 -2.0615823 1.2670887 -5.37864 1.1526775 -3.0969195 -2.9653087 3.6723344 -4.29855 -2.497356 -1.4949974 2.2384925 1.108527 4.022711 1.2284285 -2.2905183 1.5164003 7.9755917 12.009042 -6.2245493 2.517498 4.9038887 0.68623513 -0.78845674 -8.3077135 -7.5100803 -4.466352 8.580616 6.515017 -2.728165 5.9300222 -0.2759155 5.817156 -0.6696794 6.234666 0.7207757 6.4431367 -4.165212 0.9025073 -3.935206 1.5580876 2.872884 2.01181 4.031288 |
92,930 | 4-nitrophenyl beta-D-glucoside is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-D-glucoside and a C-nitro compound. It derives from a 4-nitrophenol. | -0.44093403 7.734213 2.4481912 -1.965831 1.5813391 -13.747679 -3.3079996 2.0584438 3.8381667 2.9402494 4.268693 -5.9642906 -3.5600042 5.766757 3.4436815 -1.6760014 1.0459617 -3.2835517 -14.048141 7.0994744 -5.726973 -8.356559 -4.6523614 -6.02836 -5.2212105 0.3842535 -0.07270147 4.82698 -0.68801105 -3.9331264 -0.5844451 -1.1817756 3.0603633 4.0035596 6.926649 2.6461058 -1.73275 6.15766 1.4419422 0.8779011 -6.6085353 1.1705447 -0.41534638 -0.29580545 -1.1228651 0.15592936 3.849233 0.83128846 -2.0770817 8.553296 7.101839 -1.4289763 5.244022 1.8766168 5.6591306 -0.9619477 -2.015472 1.3832726 -4.736794 -0.010695651 1.5579588 -2.4770303 -0.6338884 0.9859563 -1.6874497 1.5836637 2.2744043 2.3092952 -1.3863664 -2.5205984 0.6907737 1.2659504 -2.2613883 3.7161105 -0.93288124 -5.104177 -8.04205 7.4242125 3.6704736 1.5632946 -2.1253502 -7.0658407 -2.6600015 0.03792665 2.2594757 -2.7995195 3.5643816 1.1912845 5.4656506 -1.356411 -0.6082315 -3.1661875 -0.5371993 1.7918166 -0.15981926 -1.7644917 5.0973535 -0.0032050163 -2.905389 -1.1582112 1.8773737 -0.43013 -7.426226 -1.1963865 3.9744003 2.2216 0.09622543 -2.4559839 3.2797952 1.8609259 -6.268496 0.5205069 0.90182275 -1.6384348 8.204348 -5.671344 -3.0105774 1.5878706 4.860396 5.338514 5.872207 0.7410202 -8.317255 -5.127758 6.331465 -10.053093 8.216477 6.3059516 -5.877623 3.2065177 -0.530261 -0.16817382 -7.185945 6.7806225 9.797622 4.6551194 2.7094383 -5.944777 7.4626045 6.5709805 -2.299204 0.10905129 1.7272204 3.8451304 15.06618 -4.7345204 -3.3181484 9.466744 -6.4710155 1.7995523 8.435663 -1.1572851 -8.025772 0.11539656 -0.21930072 3.5977788 9.130557 3.8758442 7.6153426 -3.5378897 -8.324467 0.6608591 -5.69502 -0.8527543 4.955202 -2.3143723 16.504316 5.3731604 -6.748167 -3.0136123 4.648969 4.6746945 6.4919124 -4.0278673 2.0934424 -0.7834505 9.531422 5.2394376 -3.9425316 1.0157157 -2.1178682 0.90599597 -8.044252 -1.4890773 1.3024187 -0.8330203 -2.0166707 -2.3312402 0.069808275 -1.1813565 6.5101094 2.5308814 0.15877831 1.3061796 -5.262616 2.4714677 2.516867 0.1079659 -0.40946826 0.098241456 -1.0789671 -5.182769 4.1548643 6.851558 3.073358 -0.5309555 -1.3107343 -0.6638594 2.8527699 6.0924506 -1.0245305 2.3077552 -3.6557083 0.443455 -0.34910578 2.6593466 -1.8024156 0.8316606 1.7006323 -4.784211 0.43228382 -4.716744 -3.3952405 1.6107562 -3.2669666 -4.634544 2.4930751 -1.7624348 3.4995031 -1.5041372 0.6595828 5.9317474 2.8182375 0.5889645 -1.9474065 0.014626186 2.0173874 1.0282459 -4.1234508 -2.0519476 -0.5026354 -4.287674 -2.4163108 0.020326992 4.096027 -0.13742276 3.555141 -2.619964 -3.695553 1.6686261 0.8459103 5.6045446 0.7409824 0.2489014 -0.45711046 2.3601298 2.1306605 -9.302611 -2.589969 -2.6083558 -2.9143028 -3.8688855 0.36620247 2.0347464 -2.4593735 -3.1347897 1.876132 2.9058342 4.610684 2.0090919 2.0100975 0.7564258 2.3197846 4.982805 12.557697 4.3751507 3.5132406 -1.3032643 4.358576 2.1108449 -3.4780533 -5.6607842 -2.396275 2.2980967 6.219046 -4.9607773 -0.6051743 -2.9805713 6.885295 1.7605917 4.2142134 0.046343923 10.315089 -2.5485883 5.2749066 -6.143495 -0.36452147 -2.0463593 4.6210375 3.5954647 |
439,476 | 6-hydroxypseudooxynicotine is the 6-hydroxy derivative of pseudooxynicotine. It is a monohydroxypyridine, a secondary amino compound and an aromatic ketone. It derives from a pseudooxynicotine. It is a conjugate base of a 6-hydroxypseudooxynicotinium(1+). | -2.2210138 3.0318654 -1.0274252 -1.3894336 1.6305232 -4.1512785 -2.2499697 3.522775 -1.3166003 0.89185804 1.9947938 -2.8324242 1.9738226 1.1027095 0.8897502 -1.2588749 1.0926969 2.050823 -5.669972 2.6263645 -2.9849696 -2.9442508 -1.2854192 -5.293993 -0.08127798 0.6095942 0.81504923 4.287119 -2.757896 -4.558765 -1.0803568 -3.0819256 1.5756863 3.1226888 1.1895605 4.176745 1.1680683 4.0208883 -0.7315963 2.3145347 -0.76174253 0.1290536 -0.084297314 -1.887099 -3.4650288 -1.5817131 2.6550353 0.51809365 -0.8505918 3.538006 4.050776 1.0981703 2.6563065 2.4549942 0.35263807 -3.4056711 -0.23103371 -3.1338403 -1.1448488 -0.5636165 -1.2192267 -0.63797605 1.5100167 1.4179865 -1.2633848 1.0410256 -0.11254971 0.4188644 0.62077683 0.9614248 0.40623242 2.3012655 -1.8592254 1.2924383 -1.467711 -0.6199677 -3.613132 1.1039882 2.5850198 4.699409 -0.30085096 -2.107919 0.34431753 2.7368927 -0.6837009 -1.554557 1.7677687 -0.08713688 3.7586827 -1.2263753 -1.2886161 0.20728722 0.7348795 2.6085625 0.2805298 0.58191687 0.539009 -0.85615 -2.9067094 -0.0069792345 -1.5119513 0.070221126 -3.6237164 -1.8533385 0.966926 -0.21405083 0.79831547 -2.9836211 0.4331265 3.8136866 -1.2481107 -3.7841153 -4.21351 -0.6759803 3.5037818 -1.9159466 3.5451481 1.6958126 0.2903616 4.557434 2.2220201 -0.8225418 -3.098247 -0.9433827 3.4783654 -4.197891 4.8698363 3.4755285 1.4580824 4.573294 5.645651 -0.95446104 -4.6926026 3.1299558 3.9517965 0.21687129 -1.1074687 -2.0002403 4.8916917 4.8776217 -1.6188555 -1.2134658 0.4891331 3.4801462 5.9295177 -5.225261 -1.1370579 3.281249 -5.023937 1.8121283 3.3543468 -0.38464248 -6.7054415 0.946747 -0.61332095 -0.9880308 4.3087935 0.5996892 3.4965909 -4.1677027 -2.5908396 0.6548573 -2.930552 -3.565036 4.092138 -3.188938 4.2835774 3.4826636 -3.5781965 -1.1206701 -0.72939503 0.38633075 2.9729912 -0.6964178 0.95879745 -1.6393685 3.5884569 2.3237443 -3.7280083 -3.0411935 4.8635793 -1.3867613 -2.3701725 0.21160714 3.951565 -0.15417372 -3.4486766 1.9995177 -0.14989318 1.2473364 5.351935 1.6865329 -0.70758885 -0.54592884 -3.1548653 0.16898507 2.903618 1.1125809 -0.10271502 -1.2803727 -1.9294875 -5.7656736 2.587212 2.4425387 -0.63204056 0.21701649 1.676729 -0.09612568 3.004414 2.4842124 -0.80721754 3.3135672 2.0759914 -1.5300958 3.4471889 0.74609977 -3.12841 1.0605955 0.3601103 -1.8062351 1.1643566 -1.4021647 -4.1560397 -0.2827409 -6.3107305 0.5580993 1.1573962 -0.075278744 0.012922183 -0.6900786 -0.5086989 3.6014304 -1.5905247 -1.766807 -0.29216793 0.03458631 1.3951937 0.033094868 0.53119636 -0.044352546 1.3932135 -1.5497501 -1.295491 -0.8869461 0.35873967 -2.1873386 2.027487 0.4636243 -2.2546396 2.9252672 3.9683664 3.136701 1.1864431 0.106785625 -4.135314 -0.024184197 3.040956 -4.5761223 0.16381383 -2.8637767 0.29641867 -2.5459175 -2.920001 -0.5689286 -2.2198696 0.0048250854 0.96359193 0.47327653 2.279713 -0.10844125 0.47312418 -1.0810895 1.221401 4.7286696 4.5432415 -1.3082392 1.5463865 0.80898046 -0.16251844 -0.7828148 -3.8191607 -3.0677288 -2.8039162 2.3586545 3.6153598 -2.0650215 1.35314 0.5415044 3.590794 -0.9126396 3.8604262 0.6007803 3.99627 -1.6961495 0.46701586 -3.2209527 1.5813197 -0.19527817 1.6666918 3.3596237 |
134,812,694 | 4-(N-acetyl-beta-D-glucosaminyl)-D-ribitol 1-phosphate is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate. | -2.5666027 9.963448 3.20894 -2.7551425 -1.1065614 -16.45336 0.10882242 1.94578 5.422845 3.6283967 4.7179437 -6.750586 -5.6935205 4.5672894 1.6788102 -0.5811746 2.5157945 -5.3896394 -19.76871 9.949345 -8.163217 -12.70144 -8.942797 -5.6561637 -7.4364767 2.5812285 2.5875466 6.3882394 -0.550878 -7.452361 2.3151383 -3.2790575 0.50291765 7.3971944 12.432574 3.8973706 -3.480386 8.993975 -0.83406955 0.23267591 -7.4397025 2.402648 -3.2218401 -2.50704 -5.6912923 0.7010982 1.1007242 5.2534423 -1.8174032 13.232087 8.548289 -0.86252266 6.9263306 3.1091135 11.084908 -1.2331477 0.2932264 7.3008156 -4.318076 -4.994781 2.7749894 -7.8142204 6.4381585 8.297024 -4.7820473 0.86983526 5.555149 1.2681832 0.68359053 -2.747073 0.74607706 6.4529276 -10.116524 3.0896494 -2.0124989 -2.4135792 -12.106811 7.699754 0.4004455 3.300287 -7.553817 -6.089181 -3.6664634 2.6939223 3.655078 -4.49708 8.857294 4.2729864 10.969449 -2.0443275 -1.9865009 -2.4357738 1.2305635 2.864537 -1.0849621 1.9061731 6.996733 1.6476438 -0.022573978 -1.0329076 9.319594 1.8068897 -10.52789 -4.1026793 2.532824 -1.7036779 -3.1978073 3.588228 1.8650254 5.45668 -6.7366843 -1.4755642 -1.9727995 -1.1045372 10.140424 -5.9841995 -4.9529405 4.123474 6.816054 6.4021087 7.353203 3.8916252 -12.741531 -1.2047184 5.3132668 -11.98659 13.25532 10.814077 -8.068971 6.9490013 2.880767 5.5591135 -11.147711 11.816423 16.428366 0.08475678 3.1434195 -2.0522156 17.193735 7.692672 -5.4256 -0.7248782 1.3630371 5.928013 18.054066 -11.45602 -4.120004 13.59881 -9.204195 2.3180034 6.5613923 2.6031766 -12.464664 3.8557231 1.2984601 4.5588193 13.626203 10.315191 16.235918 -4.6830406 -13.121697 0.09118453 -8.963926 -3.1911707 4.5673285 -2.429909 20.211752 4.232423 -7.94496 2.5742695 5.595452 10.486648 7.033838 -3.2977135 -4.2646894 -0.6675003 15.992879 12.048049 -3.1916125 -5.5256763 -6.3607807 -0.3785964 -8.353972 2.5168643 4.324405 -0.5434031 3.2791595 -3.973328 4.4543138 1.254535 6.436345 7.174842 3.0160196 0.41729712 0.83791643 5.8006845 3.6667128 1.9106019 -0.595199 -0.25832787 -2.42382 -0.27056578 6.9641623 8.905099 5.7705126 -0.046277504 -1.7679489 0.27648258 1.6527064 5.5266323 4.113303 -2.4750814 -4.4540787 -0.855746 -3.6262696 6.350502 -3.8296583 2.217478 8.545222 -3.799663 -3.1609652 0.37456018 -1.4129997 8.278603 -6.2776985 -5.806101 -7.148279 4.7901783 -1.4168957 5.2438564 0.5242285 3.5235739 -1.6098042 1.0048501 0.30434436 -2.495497 7.0578575 -0.48052654 -10.626712 -5.1109333 -0.8163546 -0.3446745 0.90281683 -4.312283 10.052781 1.7606649 -2.555944 -5.056681 -1.6536459 0.7978516 4.7003 3.3308063 -1.922794 4.4556084 3.0242598 2.627469 1.2732565 -10.678638 -4.0600157 4.0310063 -1.9596448 -5.3844624 1.7947481 -1.2766572 3.142899 -1.9824605 5.9348598 2.1562297 7.7239056 -5.706765 1.6875062 0.9164062 -0.4595055 -2.599456 13.302862 13.241977 -2.5725105 -8.601165 4.605265 4.2379837 0.4517957 -1.4076564 -0.014832855 1.3904867 10.334065 -6.65302 -3.0508587 -1.125321 9.182811 2.1296299 6.1918535 -6.326876 13.372201 -6.59711 1.6916416 -12.426429 -5.4528327 -0.2807688 7.5529695 5.1619263 |
5,363,269 | Ethyl oleate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid. | 3.5002108 4.426608 1.8483425 -6.2393103 0.49641502 -3.1564448 -3.8064399 4.381156 -5.6880913 4.5498257 6.555697 -6.5263367 3.1159623 -2.0259986 -1.4446039 -4.1926 1.0789497 5.6465325 -8.306257 -0.46421522 -2.977161 -1.837891 1.0401345 -10.445996 -2.951015 5.191013 0.25757563 8.436765 -5.6180277 -5.4115133 0.8201139 -4.6204643 -1.8251088 5.240857 7.5837345 5.0119853 -3.5793977 11.513691 -1.0676626 6.098433 -1.0269706 -6.974336 -0.7228552 -2.8405182 -8.400362 0.3379889 -1.9894792 2.816094 -0.9606712 5.2154813 6.6063595 3.415047 5.287075 5.476584 3.3398633 -6.5619273 0.80596745 -1.9336348 0.1775617 -2.67656 -1.4803941 -9.42509 -0.29669446 11.974169 5.444072 1.1996429 -0.28917038 -1.5967374 4.4095974 -2.4721797 0.12241429 -2.212608 -4.6368923 4.7779274 -1.6708277 1.0781732 -1.7477133 6.382972 1.9518596 1.1832714 -5.7146664 -0.50350016 0.6635864 7.1793404 1.5697696 0.072984114 2.0594707 2.2953331 11.3084955 -6.5613427 2.4419003 5.9623547 5.992987 -0.883619 0.4165634 -1.0305313 2.0143027 0.073362775 5.6887307 5.6706266 3.8747768 3.0622132 -4.3894987 -0.45005113 -8.707127 5.2047653 1.952843 -0.1416746 2.9981885 8.329049 -3.9391942 4.173055 -8.605062 -2.1454575 -0.2368577 0.56508017 -2.408397 4.311108 5.581317 8.024256 10.7583885 2.263274 -3.007229 -0.5656785 4.5610294 -14.465236 6.5009513 9.869757 1.154211 7.3530903 10.671347 -6.5785446 -3.9426935 4.3316054 6.6142063 -1.9564413 3.8567715 3.2032807 11.526689 1.5419585 -5.799668 1.5508884 -0.48711666 3.6030478 9.124945 -14.345006 -4.494118 9.035212 -7.8025475 1.4671823 1.1860018 -0.1685872 -7.159009 2.7899215 -4.103601 2.9674988 4.295396 9.309516 13.938173 -1.6846579 -10.6209135 2.8409717 -4.936823 -6.326692 7.024893 0.81655735 4.9641414 9.598211 -5.3886285 6.643023 4.3042383 8.183193 -1.566583 2.5231602 -2.1959157 -0.35980767 12.122858 4.647896 -10.299273 -10.074831 1.4140753 1.8395444 -4.19453 1.2461859 6.581241 3.7955484 -2.6722758 0.5875066 3.8918614 7.380326 1.0456519 11.7227125 -1.7417866 -0.89681697 0.8097342 1.3308191 2.5234413 5.7259994 4.710177 2.4498749 -5.3972845 -0.45183825 2.5778737 2.8642206 1.1173807 -6.1504498 0.8531227 -0.031594686 0.70363885 1.0936134 -4.8170724 0.018438347 5.694859 -9.0269785 1.6177917 -1.5135276 -4.9612393 -3.2722163 8.030752 -2.6965952 -3.2955809 6.7276053 -5.72432 4.647036 -16.709059 3.305838 -4.932147 0.20176241 -5.3232265 5.3535185 1.9526205 1.7130673 -3.6940224 -5.381804 1.0312967 1.7011266 10.600493 -0.9638031 -4.234032 -0.97990954 -1.5048741 -1.8563441 3.504416 -1.7210747 1.355046 2.9680781 2.485056 -1.6036605 -3.8260472 7.9870195 5.826204 -1.0752302 -1.1830113 0.50446147 2.150193 -3.4160779 6.1364193 -5.773762 -6.0571775 -4.47019 2.1346247 -4.6432085 -2.599551 -4.4275436 4.931392 0.39093494 0.9340024 -5.338357 6.941231 -2.3234358 -4.4150815 -4.0715303 1.9666953 2.581594 0.08764982 9.959989 -3.3097181 -2.7506955 7.298514 -4.186233 -5.675971 0.54005224 -3.4242563 -1.1074415 7.4753585 5.234608 2.4071178 -3.2448611 5.8273063 6.211454 7.3001013 2.9440212 5.5191803 -0.20156547 4.1783667 -5.139988 4.8680434 0.21719329 2.2349675 4.5857186 |
6,438,639 | 1,2-dioleoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-). | 6.578489 14.60691 3.989153 -13.570868 2.3286517 -13.42517 -6.208328 11.978923 -9.121316 8.505226 14.928446 -14.978921 5.1687264 -4.6566677 -2.8355138 -8.389215 1.411993 12.483506 -22.966425 2.3416092 -10.271509 -7.42867 -0.7881023 -23.697866 -8.491139 12.684442 0.55615777 19.012785 -12.885069 -13.554433 1.3160217 -9.145805 -2.758433 12.625103 18.359962 12.2508745 -7.533769 26.225452 -2.6825552 12.508773 -4.563854 -14.055418 -4.036198 -8.607393 -21.983713 2.070884 -3.0772462 6.94436 -3.6922712 11.346939 17.176542 7.9437947 11.73556 11.753592 11.139399 -14.301712 1.1640226 -2.2569065 -1.6320245 -8.958911 -2.9523695 -21.35215 4.1222095 27.531578 7.2604675 3.4256263 2.2897208 -2.8252873 11.30678 -3.8631697 1.979268 0.21638791 -13.45675 10.853003 -5.14154 2.7178156 -7.0836635 14.288691 4.9218144 6.518301 -13.535153 -3.2886724 0.9516863 14.757419 3.7791004 -1.490945 6.899024 8.384434 24.99251 -14.193685 3.8791025 9.87455 13.38269 -1.8291856 -2.0887744 -1.284549 7.0565577 -2.5497463 11.221943 12.114367 12.6830225 9.353278 -11.373053 -3.0722415 -18.348112 7.4043703 3.4020615 -0.14444534 6.948999 18.252953 -9.4334345 6.2310376 -19.487764 -3.4894414 2.4414394 1.2683281 -6.4930224 8.117176 13.703779 17.836906 23.669498 5.4672747 -12.631849 -1.2363791 11.108728 -32.54013 19.133898 25.614334 0.08539959 16.329737 23.534925 -11.901391 -10.273628 10.686582 19.161646 -5.584706 7.968719 6.1703677 29.268606 3.6208801 -11.479551 1.2063133 0.16410083 10.095121 24.858461 -32.844925 -9.250797 24.561533 -19.419521 2.7504761 6.734236 0.110092744 -18.197678 5.223329 -8.759903 8.947373 13.522978 23.45899 31.549093 -4.794326 -23.654058 5.509229 -12.594573 -14.460852 15.385926 -1.6529372 16.199944 19.321012 -12.385486 13.666913 9.673512 17.978695 -0.7113168 2.3625972 -5.48241 -1.9387329 31.503479 10.50613 -21.224232 -23.073618 2.9395995 2.0847814 -11.225829 2.2823586 16.01318 10.330899 -3.6390212 0.021460682 11.033902 15.271739 5.633033 27.817488 -1.1984478 -4.345034 -0.41246796 4.550335 6.206195 12.32485 7.8655696 2.7258072 -15.934045 -1.6063833 8.276288 7.716266 5.429998 -11.576772 2.7989666 -0.7436751 3.3349075 3.9790773 -8.168608 -0.36832452 9.31362 -17.241339 1.5922054 -1.7554201 -10.974637 -3.9228275 22.504887 -6.124492 -8.756519 13.454717 -12.719077 11.706788 -37.507515 4.403348 -13.372871 1.5004601 -12.673201 13.4132 4.3328714 7.9223256 -10.879839 -11.5443735 2.8574462 1.7087177 25.154396 -2.2773845 -11.158783 -3.0390167 -1.6227441 -3.70109 6.2397003 -6.051831 6.405271 4.6785502 1.6507896 -4.7947445 -7.115759 17.387045 13.982483 -0.92405427 -2.3903735 2.559342 3.7893763 -4.795073 14.216606 -17.852318 -12.182285 -6.965193 4.546646 -12.641022 -1.8051594 -8.955291 13.17503 -0.79382086 4.5742803 -9.9518585 15.646397 -8.901472 -10.563482 -5.1792016 4.937736 3.0633857 5.4265666 25.54596 -8.011296 -11.03745 13.8793545 -7.7149725 -9.681466 -1.1159703 -7.9737573 -3.2754285 18.483295 7.132164 4.713462 -6.414891 13.794017 10.132046 18.149607 1.915396 13.603479 -3.4739082 8.68642 -12.667683 7.685202 1.0097576 7.9961033 10.9819565 |
5,747,698 | Polyketomycin is a carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a carbopolycyclic compound, a glycoside, a member of pyrans, a carbohydrate-containing antibiotic, a member of phenols, an enol, a benzoate ester, a member of p-quinones and a tertiary alpha-hydroxy ketone. It derives from a 3,6-dimethylsalicylic acid. | 3.71846 14.6164255 -9.044874 -10.003211 -12.443999 -15.833096 -7.149996 2.409479 9.098216 7.6108336 16.69515 -16.660933 -3.4263234 30.088129 9.248783 -3.1069252 22.186378 -3.1133962 -37.07617 12.943637 -3.3425336 -24.669437 -9.4249525 -2.4070234 -6.4308853 -4.9273777 -0.34285486 25.756948 -3.0235128 -13.688106 3.2329202 -4.3958383 2.1412635 16.205091 16.375278 8.022273 -5.4265623 14.750916 -3.2808516 -2.8716486 -6.7511044 11.266678 5.881734 -19.012854 1.0404518 -5.442249 7.864984 -4.775286 1.5072287 18.00923 14.696806 -10.074022 7.5846524 8.486244 5.604623 9.847491 -12.734254 -0.43483737 -9.766278 -2.00624 2.639987 -5.88992 -8.213771 16.076534 -10.656662 -2.3612287 8.901023 15.985312 -1.0998328 4.385275 1.0711226 -0.14035538 -15.091106 1.25519 1.2104048 -9.3513565 -20.51184 23.7498 17.51683 22.894892 -10.384084 -9.304038 -1.6815355 11.618605 2.580493 -9.295389 3.5397727 -8.746553 22.535793 -12.815685 -4.014208 0.055331588 -3.8464744 1.975412 -6.219041 11.179786 6.6711397 5.344324 -4.984111 -3.722942 5.5001016 -24.621586 -24.654871 -2.903213 16.03479 4.8467364 -2.613742 -16.483404 -4.9557896 6.6263537 -13.009672 2.006312 -1.1679366 -5.5923824 21.82444 -8.350301 3.7205076 -1.7130349 7.9279175 15.207766 7.394651 3.3519373 -13.065545 -5.1200986 15.715454 -24.866669 22.306429 6.292656 -11.495904 12.381099 9.248461 2.8746018 -27.409863 10.648649 30.261475 10.672665 6.7261715 1.2539424 18.633238 27.948322 -10.073301 -6.98986 -13.889586 5.546453 17.627691 -13.449615 -13.024748 12.148882 -16.622307 -1.0652668 8.662221 0.67953664 -34.29118 7.1720824 -3.281528 1.9689829 19.815748 9.5137205 5.3081703 -15.270494 -15.032949 4.6593375 -11.111372 -5.3364725 6.7495747 -10.130491 31.664165 16.502687 -17.595818 -10.278043 2.5819588 13.213193 11.209309 -3.8934107 -7.288288 -3.7201881 12.301768 12.932554 -3.685996 5.921941 -2.0302477 -0.56365246 -20.757877 -5.4823422 2.6971433 -8.479118 -16.720139 10.299371 2.285228 1.4924054 8.693042 9.257901 3.7512593 -0.6372372 -3.6719704 -1.7795712 11.036812 -8.19129 0.39841536 4.1431355 0.64206123 -12.567202 5.0774727 17.77293 6.7261763 5.3698263 4.08245 -4.204238 11.336689 11.711487 0.26688665 8.814701 -3.717727 -6.724062 4.011284 2.8650844 2.5574741 7.35973 0.30201527 0.03437838 2.024352 -11.238088 -6.0334005 6.0456448 -12.184293 -10.576585 5.23732 -4.5643706 6.5354652 -5.5070877 10.068609 13.570002 5.6136003 -7.5355015 -4.185409 3.51142 -0.47261375 -3.7009826 -7.09974 -14.458781 -4.397323 -8.378721 -11.990267 -0.011946477 -0.6697624 -8.242389 5.3391027 1.7550802 -4.5181246 -7.334964 5.7680326 7.964403 -0.39861917 4.3398046 -2.0998151 4.0984397 5.7015986 -10.870618 6.7985973 -3.435514 -8.320327 -12.87709 -10.148446 2.4404216 -9.856995 0.7123885 5.865896 3.5724819 4.852048 1.6753296 8.975046 -7.1549273 0.74179554 19.032066 17.073128 -3.404827 5.0085235 8.594724 3.3925748 -4.9696565 -25.497215 -13.629428 -9.417088 14.329822 9.044133 -16.55145 -3.9918525 0.37766457 20.282902 3.86662 2.324 -4.7172127 26.492882 -3.5439303 -1.9386666 -21.83483 6.004403 -3.1807919 4.868904 16.61388 |
90,659,837 | 6-O-sulfonato-D-glucosamine is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine. | -0.65136456 3.2515054 0.35012546 1.1796387 0.8922761 -11.629361 -0.50460845 0.9031968 5.347538 2.898674 1.6209807 -4.426452 -4.7984886 3.8221729 2.99678 -2.565375 0.42026585 -3.374602 -13.367883 5.8934298 -4.9111514 -7.230021 -4.765258 -2.9794385 -3.9794877 1.1902499 -0.16961299 3.2493625 -2.034891 -2.3964639 -0.68443716 -1.0657907 1.2766358 5.7733984 7.3309717 0.21364611 -4.3408003 5.341665 -0.15142623 -1.1247265 -5.273225 1.9618483 0.36301607 2.366329 -3.040121 0.2987848 1.3046613 1.0197653 -2.5510366 9.526108 3.1692758 -0.68104476 5.550238 2.111945 4.941529 1.6236138 -3.8678336 3.890653 -2.9545455 -2.2509649 2.840003 -2.790955 -0.22564422 2.0702002 -4.4402657 -0.053888604 2.5188048 3.040844 -0.2970287 -2.9498546 2.1144583 1.3727121 -3.8172073 1.1253719 -0.37623522 -4.038524 -8.292191 6.8613043 1.6448861 3.299419 -2.6335003 -4.5387187 -3.1782014 1.798047 1.1889613 -1.25597 1.9492213 2.4026556 4.4696207 -1.1595478 -0.39567474 -0.48779196 -2.2689376 2.1482384 -1.5406636 -1.1886091 6.9571586 -0.8306278 -0.48683584 -0.1314528 2.2715032 0.7570879 -7.3340254 1.3548148 4.694512 1.0694612 0.14856926 -0.75022197 1.4942734 1.5913901 -6.589272 2.4204154 2.3105206 -1.6871834 7.583412 -2.7875068 -0.6089791 1.8567079 3.754861 5.8969083 5.85927 -0.111963436 -7.6446056 -3.8719215 3.2924366 -8.092657 8.75662 2.4161088 -4.8566103 3.742545 1.375452 0.460186 -3.8962467 7.186435 9.298007 1.2179345 5.7525945 -1.9723556 5.545599 5.7758093 -3.5973952 0.07688579 1.3612263 0.70993 11.711619 -0.8573892 -4.718528 8.455645 -4.4607296 0.34311652 5.731318 0.11271425 -1.6901795 -0.82569826 -0.040780798 3.9104357 8.245746 2.8184617 7.425318 -1.2295188 -6.881382 0.32057253 -5.28804 1.6016355 2.6381352 -2.7112463 12.393601 2.7535834 -5.098193 -0.9402221 5.4751396 5.31852 4.603873 -1.745785 -1.2184783 1.4861335 7.2383356 6.254105 -0.20750403 -0.8955148 -4.994983 4.0806866 -5.2038374 -1.1233841 1.5359191 0.06221989 2.3897774 -3.9854388 2.5927718 -0.54461366 4.0804734 4.145049 2.2715838 4.168867 -1.0523565 2.1422374 1.8376137 1.0636522 -0.025642127 -0.046669915 -2.0478034 -4.334805 4.6781907 6.36593 3.9881122 0.9125399 -1.4583001 0.19166684 0.59571177 4.8818626 -0.827621 -0.5574476 -4.291804 -0.48218298 -1.656573 3.647101 0.009639345 -1.0457976 0.8024308 -3.3301353 -2.4042485 -1.8929965 -1.7519232 4.965687 -1.8130695 -6.3852863 -4.6163387 0.48426005 2.6794457 1.9756831 0.1810755 3.649514 1.7499619 2.5677378 -1.3344258 0.5017909 6.379518 -0.37095034 -6.272836 -3.0166564 -1.6038233 -2.6340063 -1.0850902 0.20326327 2.5034878 1.5161537 3.0560017 -4.273128 -1.262512 -1.3967814 0.72958636 2.415448 -1.9277105 3.4173949 1.2572291 4.3123975 -0.28437275 -7.7167907 -2.1666174 1.11169 -2.2886364 -2.7189898 1.9288168 0.015941665 1.4463054 -3.514965 3.319441 3.763214 3.2206032 1.8902295 0.5953716 -0.29937965 0.7333376 2.1276178 8.375358 5.72389 1.1113366 -3.8809755 4.4359474 1.8637732 -0.2301212 -3.4859033 -0.61298734 1.6117765 6.5554 -6.2584243 -0.3469398 -2.1722453 6.571956 2.2791858 4.602872 -4.7711496 8.786445 -1.0802652 1.6970086 -6.4023714 -1.3409768 -1.0118389 4.379406 2.543606 |
11,954,209 | Flavanone 7-O-[alpha-L-rhamnosyl-(1->2)-beta-D-glucoside] is a flavanone glycoside that is 7-hydroxyflavanone attached to a 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is a flavanone glycoside and a disaccharide derivative. It derives from a 7-hydroxyflavanone. | -2.106513 11.976594 0.7349319 -1.694601 0.8716338 -22.06067 -4.2885175 1.0069561 6.7036557 4.579621 3.160497 -7.4659023 -8.261276 14.047161 7.3918724 -2.6156147 7.7216306 -5.187117 -26.123873 12.421336 -7.937352 -13.939325 -9.386995 -7.66323 -7.7450466 2.4959502 0.04115337 10.850997 0.65332174 -6.8159995 1.3359653 -1.3373816 5.464662 9.023759 14.459231 1.768599 -1.5866371 8.500454 -0.5435858 -2.304958 -11.348824 5.8222 0.781206 -3.3552608 -1.8659796 -5.0591784 5.308372 0.6746348 -0.28262922 17.927807 10.651295 -2.7667205 10.42105 1.5791937 9.555809 1.7355012 -7.361446 3.099854 -6.77067 -0.36989507 2.2206435 -4.774916 -3.3750577 5.8660097 -4.8119626 0.10925971 2.380213 5.3852963 -2.1104898 -4.3162293 0.42337683 5.6341534 -7.4449353 4.6599455 1.1651556 -7.482954 -17.817066 16.082846 4.3334417 7.287986 -4.5166883 -8.25198 -1.7260642 1.9606221 2.3674388 -3.3313313 7.0298743 -3.4616175 12.099178 -6.2938924 -1.7624795 -6.8100624 -2.0217173 2.2720253 -0.8325535 -2.8795633 5.8851666 3.0569923 -3.3492818 -3.5756629 4.7644267 -6.86934 -14.812137 -1.612321 13.068904 6.5749907 -0.9420118 -3.952123 2.4587564 3.694355 -7.560426 1.5262959 1.0176023 -3.9413373 17.76594 -11.526196 -0.96619344 3.250895 9.902837 10.109875 9.258252 2.2483282 -12.440362 -4.043503 12.440505 -22.09239 16.5854 9.362467 -11.560434 7.193387 2.515081 3.0652633 -14.891473 12.926475 24.112135 8.317444 3.048042 -6.5730205 9.379817 16.675312 -8.119888 -0.26597208 2.7530725 6.78133 23.750727 -8.557489 -7.715751 11.917964 -14.944876 3.426425 15.335162 -1.5699246 -17.551733 4.6199636 -2.3586855 3.7084754 17.033417 5.745135 13.616016 -11.911845 -14.490816 2.007173 -8.466493 -2.5475068 8.334398 -2.554656 30.09144 8.997811 -10.483571 -5.3470206 4.735723 8.47717 10.640652 -3.2368724 -0.42498496 -2.2575998 10.434371 8.665517 -5.747245 2.232977 -4.2435374 1.5739377 -14.896866 -2.7208068 3.2782395 -3.672679 -2.5779061 -4.5545964 0.7881172 -1.5934001 8.467643 1.5493872 2.4450026 4.4413133 -4.485258 2.7975109 5.476901 -0.3553717 0.3826934 1.878409 3.514867 -9.293741 6.068795 13.722831 6.2399826 1.158226 -4.0586977 -1.8851112 4.3243246 7.5059996 0.9799796 3.1642003 -5.1619596 -4.0522704 -0.29025158 7.8822317 -1.3242353 2.5226088 1.7470167 -8.18892 1.5863439 -10.498516 -4.353268 4.143836 -7.463725 -8.776729 -2.045477 -0.4783507 5.8796983 0.116180636 3.4330657 8.611017 7.299284 0.27729475 -5.5231266 -0.87022126 5.7427697 -0.10355167 -9.720212 -7.426627 -4.0332823 -8.520979 -6.8836417 -0.55257076 6.263511 -0.423552 4.2284875 -5.6761665 -4.7524567 -2.155949 4.5584183 9.185548 -2.3783622 4.085394 2.3633766 7.585246 4.232214 -15.362942 -5.039823 -1.1924877 -9.093565 -6.319763 -3.0920842 2.053997 -5.775986 -4.1015887 3.8631415 3.5736506 7.223284 3.2401757 3.3764524 -2.7084455 1.3450261 8.021042 19.580332 7.8705025 2.5113425 -0.8325407 5.090204 3.9969537 -8.260897 -9.978206 -3.5370467 7.661417 10.2424555 -10.211863 -3.3029084 -5.4015265 16.496042 3.6537068 1.7452961 -3.2898912 20.050014 -2.6418936 4.7147045 -15.202268 0.9467994 -5.09419 5.8229284 7.8577375 |
6,971,047 | L-proline zwitterion is the zwitterion formed from L-proline by proton transfer from the carboxy group to the ring nitrogen. It is the predominant species at physiological pH. It is a tautomer of a L-proline. | 3.3222067 2.0624735 0.5254193 -1.6524602 -2.748008 -2.0060024 -1.4956875 -0.24513087 -1.1158445 1.5422819 1.9731073 -0.83402926 -0.30649656 -0.95663667 -1.1116242 0.27900225 2.0062094 0.6211192 1.6484344 2.387463 -2.501474 -0.29675102 -3.183627 -2.453339 -1.4310147 1.2847757 0.7387816 2.4772825 -0.44565448 0.015285164 -0.10787782 0.08050597 0.6595114 2.0615942 2.8028839 -0.9063649 -0.10243808 0.2558565 0.19656943 1.9462757 -3.0939455 0.3729715 2.4933558 1.1930506 1.4920295 0.5581081 0.86800957 -1.6174827 -2.0942757 -0.19351785 2.597235 -1.3179119 0.22924364 0.885614 1.1673338 2.0831568 0.7937335 1.2617952 -2.095606 1.0195644 1.3661644 -0.60899436 -1.7420007 1.9325125 -0.1299922 0.21881458 -0.16699822 0.7933838 0.8599051 -0.6073569 0.15328115 2.3666935 -1.7729702 -2.1303759 -0.611416 -2.8422456 -1.6685765 1.3566465 1.3006104 0.7967611 -1.45226 -2.7290618 -1.0787152 1.7995996 1.6430634 -2.5607822 -0.31409553 0.48076272 2.4701486 -0.8242552 0.2286235 -0.23826444 -1.8547312 2.227783 -2.2286382 1.8160808 -0.7764959 -1.3931748 -1.0818068 -0.9518633 2.800226 -4.1217837 -2.9978573 -0.65829027 1.2431557 0.001911208 -2.6453466 -2.4913716 -1.8870152 2.8463216 -0.41471997 0.5379592 1.112348 0.75899565 3.102717 -3.2089746 0.5227308 -0.48589996 2.0554028 1.1749706 0.81111354 -0.67782354 -1.1472961 -1.4911208 1.9651965 -2.601042 3.6390557 0.788956 -0.2804148 0.661759 0.6298138 0.51222897 -3.7523441 2.1887574 3.2377305 1.5524998 3.0285459 0.7401247 3.0699685 1.1303375 -0.29560435 -0.99585414 0.98127204 2.2629013 0.7018192 -1.6047479 -0.80333614 3.3283796 0.5238755 1.3861889 -1.4077107 1.2873654 -0.8180525 -1.9200286 0.7480229 -0.6899697 2.619915 0.17680632 0.8909561 -0.712807 -3.5368977 0.04811492 -2.449198 -0.67073923 -1.9190944 -3.3763692 3.8315167 1.1471283 -1.5406225 -0.33424217 -1.7454374 -0.7548117 1.5009185 -0.17239095 -0.29349992 -0.49738708 -0.9763031 3.161081 -0.105857894 0.66712916 0.8526109 1.0326684 -2.2056277 0.29251313 0.5746163 -2.092968 0.031093793 -0.045917332 -0.014349215 1.1631185 2.8290577 2.1712468 1.7994474 0.07764062 -2.6336572 1.2215251 2.0394447 -0.53705287 0.4040837 0.4752214 0.37689066 -0.21480313 1.6165822 3.3269587 -0.08002432 0.7064313 1.3794398 1.7868816 -1.0773165 3.597518 -0.066943765 -0.58344567 -0.33586216 -0.04041786 2.7647169 0.3594907 -1.2137905 -3.6879656 -0.9001742 1.2699438 3.2590096 -1.4376516 -1.3183138 -0.16360727 -0.955901 -2.051299 0.68425655 -0.89130497 -1.9086144 0.49879533 -1.7361449 0.07793915 0.5107621 -0.32385457 1.4611883 1.50221 0.38494518 0.27279648 0.28548577 0.2821839 0.74971825 -2.2114198 -2.4780002 0.60485834 -1.6474336 -1.7398442 1.1614659 2.6446862 -1.5414529 -0.57123256 2.3470325 1.5802438 0.21595801 0.8021703 -0.2653853 2.082748 2.5458913 -3.6414587 1.3035681 -1.0289448 -2.1393235 -0.028921202 -0.77336955 -0.43796587 -3.2148292 -0.6977682 -0.68242115 0.16004029 3.1421263 0.8863925 -0.39251575 0.7393026 1.6221496 2.833457 2.3950791 -2.069937 0.33897936 -1.7244264 -3.3279047 -1.2123635 -2.3089128 -1.691659 -1.9260703 -1.340683 0.42180854 -2.9271395 -1.3496541 -0.86392885 1.6612724 -0.18709616 2.9338393 -1.1687374 2.4824965 0.07142928 -0.44699836 -3.3414483 -0.31400645 -1.6920619 1.754086 1.4974229 |
53,479,639 | 1-(11Z)-octadecenoyl-2-(13Z,16Z)-docosadienoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has a role as a metabolite. | 7.4094243 14.879056 4.7113476 -13.421367 3.9303083 -12.496237 -8.224717 11.7348385 -10.896192 10.408686 16.185513 -14.568621 5.2028513 -4.0007524 -2.3782403 -8.080231 3.029044 14.105495 -23.234442 1.3129449 -8.947238 -6.134421 -0.60589206 -24.972984 -8.726465 13.741694 0.39861023 21.931 -13.142987 -12.87761 1.6231396 -9.929018 -4.146993 12.105374 20.70672 12.356612 -7.736939 28.039188 -3.7051835 12.033114 -3.0943182 -17.38719 -4.0562863 -7.927538 -22.797186 1.8738942 -3.2189262 7.272873 -3.0599878 11.954377 17.208174 8.271664 13.817026 12.074053 10.160363 -16.51045 1.456515 -2.6813338 -1.3021677 -10.052484 -3.1948159 -21.497944 3.326608 28.155577 9.9402075 2.495086 1.2883006 -3.6079342 11.854384 -6.3933268 2.2434602 -1.2812775 -13.2636595 11.874486 -4.683287 3.981967 -7.0025115 16.452429 6.16407 5.6673265 -13.69333 -2.2385087 1.4506195 16.415518 3.4100432 -0.59450823 7.0429034 7.1881514 27.697832 -16.088255 4.3625116 11.426316 14.876465 -3.5953667 -3.0289724 -3.0654297 6.0784082 -2.3243299 13.152894 14.097 12.770596 10.158815 -11.637909 -2.339242 -19.490662 9.552742 4.567338 -0.3581725 9.183275 21.055664 -11.261274 7.864681 -21.027365 -4.356028 2.9374855 1.3014369 -8.583637 8.765023 14.097123 19.283314 27.178337 5.895952 -11.278127 -0.16455072 12.305331 -36.837315 20.117712 26.711102 -0.4307972 19.83364 25.083498 -15.196378 -9.91428 11.470396 19.276236 -6.415466 9.519211 6.229079 29.604542 5.342276 -12.311197 1.4805967 0.89910656 10.479716 24.302418 -34.314808 -9.980058 27.049576 -21.80474 2.4721515 6.656611 0.6754187 -17.915726 5.1928816 -10.613819 9.27381 12.721743 24.527054 34.1596 -5.134402 -24.69975 6.282754 -13.673561 -14.746296 17.94752 0.33309892 14.230298 21.004639 -12.412027 15.206253 10.356428 18.880789 -1.45859 2.633236 -4.926702 -1.8700438 31.324783 10.1375675 -22.508692 -23.243114 1.956034 3.7357237 -10.0598545 1.1353532 16.904222 10.101261 -3.3587523 -0.19649145 11.054844 16.453505 5.4941344 29.128628 -2.5080156 -3.1468923 -0.03690678 5.721091 6.440587 13.313054 9.337432 4.4046135 -14.768304 -1.689624 9.07049 7.5074806 6.5804725 -12.896613 1.1900907 -1.4788195 2.1061392 2.7627208 -10.279619 -0.30210298 11.175415 -20.326584 1.2941953 -2.522986 -9.857662 -5.7760596 21.184278 -6.8603687 -8.688114 14.61297 -12.698351 11.399729 -39.27432 4.7276177 -14.275269 -0.056256562 -12.138935 13.374024 4.747725 6.6541133 -10.418889 -11.46855 2.9186847 2.4700866 27.47743 -2.4511642 -12.239686 -3.0979793 -2.2659576 -3.8694437 7.054207 -6.1179748 6.8740606 6.815717 2.293528 -4.1173043 -7.029279 20.083147 14.876996 -1.4800638 -1.6504366 2.5469303 5.4199176 -6.626367 14.798176 -18.299664 -14.676041 -9.029245 6.0749974 -12.404393 -2.8292513 -10.135195 14.606283 -0.7278974 4.912716 -11.223032 16.278717 -8.184252 -11.670505 -5.356573 4.6850986 2.02171 3.8820028 28.61328 -7.9731026 -11.238575 15.743693 -7.8852105 -9.546886 -0.44763374 -9.520873 -4.116393 19.013893 9.020613 4.9234633 -7.5844154 14.114576 11.731755 16.579386 3.5368686 13.569996 -2.5011928 10.8434515 -12.283038 8.355911 1.429707 6.3872313 11.035282 |
21,319 | Flucloxacillin is a penicillin compound having a 6beta-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamido] side-chain. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a flucloxacillin(1-). | -1.5945644 4.860847 -7.565409 -3.8597083 -0.8052063 -7.9783754 -6.1553454 1.980532 -0.4669798 1.7014334 5.6827626 -7.981724 -2.0190806 7.320927 0.50805324 -3.8411324 6.869891 -1.1422338 -12.49708 6.839168 -4.8966436 -8.978287 -2.3153198 -4.488766 -1.2735456 -0.6462306 1.0599551 5.3098497 -1.1157331 -7.403115 0.39533776 -0.4756478 4.6682143 10.387491 3.6074026 7.5766206 1.7650143 1.3215181 -1.6612796 0.30727464 -4.446507 3.6529734 4.322698 -4.5580516 -4.9404864 -1.7698901 7.754003 -4.5707555 -0.74007004 3.1195467 7.1729326 0.8293456 6.892989 5.695007 0.04976216 4.142316 -2.1207151 -2.808095 -4.6297703 -2.5535412 5.0056806 -3.0938847 0.825945 5.5420637 -7.1955285 2.573612 4.3136373 6.2261868 -3.420317 3.87963 -0.30635822 2.7930653 -8.026064 -4.7658505 -3.598154 -5.068587 -5.525657 6.740698 10.754274 10.426127 -0.0921852 -6.5864897 -0.5146306 5.116365 1.0091066 -1.7441647 1.8733222 1.3343754 11.204554 -3.3771803 -6.725025 -5.3659844 -1.2963562 4.8978662 -2.844746 6.422208 2.5878537 1.878575 -6.480479 0.93344563 3.1317985 -10.642467 -8.788836 -2.56671 5.80757 0.6918033 -1.9756072 -2.8689196 -2.6496263 4.570289 -4.4679317 -1.100458 -5.2125077 -5.495487 6.199245 -6.8547583 4.318065 3.7274384 0.9977206 8.534884 4.021062 -4.5036244 -5.971527 -1.5460279 9.0956955 -7.778298 12.900584 3.854764 -1.3595482 5.151817 6.454072 1.7386454 -13.268473 8.928487 14.016965 2.4490957 0.7566869 -2.53483 8.145719 8.708122 -2.1614366 -1.9070144 -2.4858255 3.583175 11.868537 -9.875785 -6.859025 9.102389 -8.525805 -1.3456808 6.9212966 -5.0129614 -11.231428 3.541909 -0.025828151 -4.6507354 10.152869 2.8090022 2.0816917 -10.464226 -5.513484 -1.8705858 -10.448022 -0.90726584 1.3334191 -6.4063077 19.49172 7.019617 -6.3452506 -5.70841 -1.0180086 0.3435611 12.649391 -0.1939131 0.968554 -6.202985 7.328129 5.6550136 -4.6067967 2.4089975 4.73668 0.17505868 -6.0429053 -3.4609234 3.742038 -1.1690027 -7.452551 5.7517443 1.1681263 -0.2208458 12.99633 -0.33062208 1.4172256 -3.0793097 -2.8365161 -3.4542408 3.9847498 -1.947851 -0.6472046 0.27791855 0.81882197 -8.822515 1.3183606 7.3555093 -2.2653995 2.8745475 3.306814 -3.0919945 6.891542 2.6170788 1.8371134 6.2404513 3.8702724 4.189378 7.2689276 4.5061893 -3.5033298 1.7235985 -3.7640553 -0.7976056 4.48453 -10.302314 -8.608101 -2.0801075 -8.919282 -3.106052 5.841344 -4.342184 0.47000855 -0.9483308 3.7522025 9.825847 1.1181666 -2.9749393 -1.2050667 2.4231687 -1.008282 0.82395756 -0.11661594 -2.033848 0.7298765 -6.0277853 -6.7776556 2.763192 -1.2627578 -3.9345944 6.991074 2.6410663 -6.7150187 -1.831334 5.9025955 6.85938 1.26429 -1.7307495 -6.2231274 2.6276267 6.964815 -4.0519147 3.2366664 -8.018864 -2.2497346 -4.6582074 -6.6895423 4.2583117 -6.6100483 -2.5404282 0.4326263 4.041946 3.9839842 3.81993 3.779627 -1.8738015 4.0342464 9.810242 11.1738 -5.293941 1.1227163 4.286553 -3.4572556 -1.7604542 -10.222415 -3.8578823 -1.9373984 8.04363 3.7744863 -3.201995 0.60450494 2.2018108 5.4114137 -1.0887437 7.07304 -3.4882627 9.647793 -3.314133 0.8943259 -12.193368 2.4350948 4.8569455 2.5717833 5.6678205 |
71,668,397 | 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-) in which the 1-acyl group is specified as (10Z)-heptadecenoyl. It is an organic molecular entity and a 1-acyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-). It is a conjugate base of a 1-(10Z)-heptadecenoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol. | 6.9122157 19.466806 6.6015368 -12.411155 -0.06147039 -20.631708 -7.955159 6.756797 -7.1649113 12.5500145 18.944191 -14.316181 2.232568 3.0668194 2.1756575 -7.357216 8.403819 9.523917 -31.504492 6.8946533 -8.829256 -10.947368 -2.4788673 -21.642525 -13.884793 12.714202 3.1433864 23.017405 -9.8802595 -14.24016 1.0110383 -10.5383005 -4.778128 13.809956 30.107906 12.166884 -5.0065365 25.5673 -0.9842564 11.603852 -6.3975234 -15.796785 -5.3261223 -7.358646 -20.608517 4.467851 -1.5342602 8.272106 -5.7561426 17.824661 21.349714 8.389505 18.174097 10.38797 15.829862 -13.324415 -2.5142233 3.3857732 -3.4044864 -8.916447 2.1462722 -23.245722 0.9102893 26.93245 5.0307393 3.0090241 4.4599533 -0.3833815 10.364498 -15.333276 4.6905804 0.20137173 -15.156497 9.650536 -3.110408 2.6287673 -14.112051 20.178833 6.9838004 5.9827104 -13.314818 -5.007278 0.37644935 17.701557 4.8462977 -1.0177035 8.241322 5.7148294 26.085392 -16.994408 4.5431356 6.803703 14.387285 -3.2674353 -4.025279 -3.162263 9.212976 1.2183527 9.815588 8.106819 14.465455 6.456748 -16.793612 -2.6836562 -12.997771 10.006428 1.6387458 1.0530498 9.426042 18.171246 -13.457335 6.771625 -17.733776 -6.5556483 6.6976833 0.19125381 -12.778995 12.7211 18.253162 19.633646 30.398674 3.1608005 -8.309928 -1.5839287 15.945744 -42.713387 24.479668 29.783262 -9.450588 23.715 20.74446 -11.376284 -13.734677 13.408019 26.996746 -4.7134733 10.869297 0.8615448 30.719492 12.423805 -11.699499 0.8011966 3.7923431 9.139191 29.456604 -32.639534 -10.421692 27.906994 -22.638718 1.055965 7.524933 1.1219118 -22.903347 5.1039166 -6.371143 8.263517 15.264717 23.657337 37.746906 -8.274265 -29.45354 10.045702 -11.44804 -12.156428 18.874315 -0.7893807 21.428751 21.766878 -15.859183 12.635028 11.060896 21.847769 1.2087379 4.087555 -3.599898 2.0830085 30.09094 12.361484 -17.271048 -15.754793 -3.5717654 5.228247 -13.479051 1.0120816 13.716072 4.2907567 -2.2129393 -4.179023 10.002815 13.067223 6.229388 28.169638 1.5582888 -0.6887442 2.281624 9.243092 10.200846 11.449248 8.578544 5.1395717 -7.9202447 0.267877 9.112742 9.330551 9.086653 -9.142539 0.8607249 -3.2572393 5.4460773 5.039425 -7.921461 1.1610161 7.8706017 -18.272026 0.38570365 -1.6154423 -5.1559 -7.7580667 20.782747 -9.934393 -8.914575 14.025727 -12.175696 13.128621 -34.52145 1.6911405 -17.057392 -0.7374239 -7.815422 11.485203 8.64524 6.4774566 -5.1321707 -10.012624 3.323216 1.4771713 28.831642 -4.72815 -17.497107 -8.649852 -5.2882457 -3.7864623 4.1245747 -6.2988167 8.025693 8.500548 -0.72067976 -3.930188 -7.245265 19.089506 15.71153 1.1137613 -4.8769536 5.267228 10.67726 -2.8518703 15.104004 -17.876274 -16.923098 -6.0738077 4.131639 -11.759551 -2.3355298 -8.628686 11.57155 0.3229452 9.579339 -7.48599 19.131317 -7.4741316 -9.844664 -3.7473643 2.7193668 3.2185225 7.5540376 32.79062 -5.365999 -9.123967 18.589323 -5.1467147 -8.228753 2.5825973 -8.699579 -1.06916 20.472326 8.820863 1.7898643 -13.20698 16.149448 13.7368765 14.114856 1.5285096 19.574076 -3.4038873 11.075437 -13.621243 5.3162966 -0.23949021 8.021268 8.666732 |
86,289,193 | (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate is a polyunsaturated fatty acid anion that is the conjugate base of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. | 5.558067 8.408387 2.7910523 -8.919088 -1.1929065 -6.43516 -7.361452 3.7678685 -12.9949875 9.2547455 15.578599 -9.180573 5.644502 -0.5911155 0.43909433 -5.7082214 4.0951033 9.19861 -13.789119 1.0309379 -2.7854526 -2.1973634 0.9408019 -15.144409 -5.6751933 9.514828 2.3625548 14.993109 -7.1943536 -7.9006553 -0.25618553 -8.71713 -4.155806 6.2574315 16.340832 9.737071 -2.379084 15.906132 -1.3582847 9.906855 1.593759 -15.278078 -2.0232697 -1.9815365 -12.390924 3.6584446 -1.5331774 2.70555 -3.7988765 6.066161 11.909788 7.786098 10.76517 9.195243 4.397772 -9.501619 -0.64236796 -0.42385286 1.0465865 -5.3012333 -0.11166239 -14.174741 -1.7571487 17.498829 6.7595286 1.4401939 1.1813159 -1.4214792 6.637886 -12.470602 4.633831 -3.9751086 -5.846789 3.6537182 -2.5680802 4.1843386 -2.5984104 10.659771 4.938409 2.5460699 -6.7417994 -0.31536752 3.3106265 14.1269245 2.9657736 -0.59878224 -0.79627097 1.2564216 14.502246 -11.32731 3.2949793 7.1238894 11.09449 -4.201745 -2.6748662 -1.9525273 -0.35297966 0.85918266 4.4327536 7.9043045 6.5855436 3.3792648 -7.459818 -1.3794569 -12.958003 8.982443 0.7758042 1.3148549 7.396535 11.140008 -6.7241917 4.8777504 -14.95892 -5.7727942 -0.6876372 2.2551334 -8.208074 8.930758 9.75439 13.446485 20.518744 1.6217686 1.5749931 0.518991 10.956616 -25.504206 11.296293 18.014833 -4.3377385 13.379124 15.230333 -12.51269 -5.5448685 3.5691257 10.510769 -5.68151 6.5320807 0.6496234 16.799717 3.7038672 -5.806768 0.99727166 3.8170884 6.8002543 13.038437 -21.492262 -5.9823112 14.813333 -10.913048 -0.7147431 -0.037283704 -2.1252801 -12.833407 2.8420436 -5.155059 3.4189327 1.9043087 12.503146 20.132292 -3.0203702 -15.2395735 7.654239 -3.364256 -8.510625 13.488041 1.5328255 2.894935 14.984493 -5.1782293 9.542758 1.7183969 10.196594 -1.6327754 4.426417 -0.6843092 2.3179095 16.772772 4.0247774 -12.026984 -10.881663 1.5048125 4.050222 -5.666362 0.48886484 10.720027 3.9596071 -5.124618 -1.4063267 6.8946953 11.609698 2.7729645 16.618917 -1.0029539 -1.7608768 1.552885 7.0178804 6.5223713 7.6847305 8.717106 3.3778775 -3.815527 1.6911379 3.9183064 1.0932311 4.460264 -9.468765 1.380708 -4.897533 2.8823638 -2.6776936 -7.032963 2.436359 10.242569 -14.34521 4.9289136 -5.9325676 -1.878705 -9.0756 9.433819 -6.1040034 -5.7287564 12.8959675 -8.90132 5.5226364 -24.781645 6.5255594 -9.959924 -2.9450436 -8.213165 8.615243 4.9638042 2.3104453 -3.647739 -7.3398647 3.4501762 0.5681731 15.799884 -3.339867 -9.537918 -5.095648 -2.691775 -3.1830215 3.1097257 -3.4970086 0.91696113 6.884771 -0.761418 0.21110661 -6.128606 16.82172 11.987188 0.8351109 -2.0859437 3.1674752 5.2630477 -7.034416 12.919719 -6.2875857 -12.607101 -8.669375 6.078538 -7.202621 -4.0620947 -6.207808 4.611211 2.4318202 6.968298 -8.042043 12.453909 -3.6842122 -8.53677 -3.5834332 1.2998407 4.5358267 -3.2455764 17.97947 -1.734567 0.4032279 10.995867 -7.6675835 -9.95071 6.0050254 -6.0703034 -0.012782805 11.170524 10.8318205 2.7646623 -5.870611 9.339825 10.623518 8.978832 3.5614152 7.101335 -0.5763744 6.2736077 -3.6051211 5.579714 1.0043257 2.7956164 3.729517 |
118,796,880 | 14-oxo-DoHE(1-) is a polyunsaturated hydroxy-fatty acid anion that is the conjugate base of 14-oxo-DoHE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a long-chain fatty acid anion, a polyunsaturated fatty acid anion, an oxo fatty acid anion and an oxodocosahexaenoate. It is a conjugate base of a 14-oxo-DoHE. | 6.220924 8.843934 2.518228 -6.7800846 -4.0552783 -6.6903896 -7.5687423 1.2000067 -12.304243 9.524486 16.504725 -6.058024 7.256616 1.9738762 2.4047706 -5.7507687 7.287221 6.1360393 -12.704874 4.1357903 -0.9596138 -3.165636 -0.3641584 -9.392039 -6.9016614 5.154829 5.205246 13.671363 -5.1367764 -7.7329907 -1.9598199 -6.9673133 -4.6723375 4.6879487 15.983643 8.138579 1.4777677 8.221038 1.4574659 7.2490125 2.6319983 -8.8237705 -1.3866976 -1.1292882 -7.669853 5.1445084 -0.008124515 0.3768965 -4.786255 1.963511 10.221308 6.4407215 6.9318447 6.966403 1.8814822 -4.6490893 -2.9735508 0.9047962 0.88050246 -4.37204 1.3509119 -7.847316 -2.57652 11.116549 2.1191614 1.7825707 3.5739 0.51936126 6.5840893 -12.557177 7.1329455 -1.2743261 -5.5588636 -0.59647477 -2.2402744 2.9121401 -5.5864305 8.387642 4.7191663 4.1303043 -3.582986 0.24796627 2.2249308 11.960161 2.882287 -0.99662584 -5.271511 -1.1131833 9.423026 -8.042182 2.590278 3.9018302 8.699084 -1.8364426 -4.2075267 -0.3555706 -1.1518635 0.46064195 -0.906712 3.015841 4.7177124 -0.5638467 -6.0069246 -1.8913583 -8.329114 6.1411257 -1.4298466 -0.6893973 5.2866907 6.784298 -4.6191063 -0.09597333 -13.432652 -6.4288645 -1.1219207 2.800886 -8.576099 8.941626 6.623115 9.659672 15.190232 -2.347269 6.8301187 0.58723825 10.657804 -19.917849 10.548667 13.975909 -5.667843 11.031208 9.885964 -8.48745 -5.8224616 3.0468433 8.194399 -4.6638827 3.8880289 -1.4024136 12.82725 5.9475255 -0.99845445 0.2595359 3.8141217 5.6997766 8.630083 -16.48304 -3.9268925 9.6903305 -6.29426 -2.5585918 -2.8681715 -2.224203 -10.95803 1.4505566 -0.361566 -0.3391689 -1.5892322 8.099021 14.408306 -3.7838607 -12.6978035 8.416541 0.6917506 -5.277652 10.54777 -0.24757063 1.352786 12.3104515 -4.2255316 5.0797606 -1.6080213 8.548163 -0.48795855 5.407922 -0.28303397 3.2740068 11.843484 2.8839073 -4.69805 -3.8453407 3.017907 2.6006546 -6.2636094 -0.6972352 6.7838063 1.2771574 -6.722895 -1.2038673 2.4508977 6.882266 3.253253 11.496767 2.6815603 -2.39773 3.2718349 7.6772895 9.445893 3.1123333 6.484146 2.8849618 0.62087125 2.3660023 2.2103398 -0.28321588 2.8752687 -5.581832 2.0981288 -6.433254 4.7525754 -3.3565233 -3.8050241 3.8737023 9.238541 -9.318712 6.723711 -5.3678036 1.8401767 -9.988256 5.34156 -3.3935618 -3.1385539 12.088918 -7.8464665 3.7169867 -15.929193 6.5389 -7.848132 -1.9033949 -5.0395813 4.7818885 6.1171584 2.431441 -0.23369196 -6.200141 3.6312404 -0.7175319 8.907776 -5.7972283 -8.369341 -8.530183 -3.001068 -1.2716464 0.9458588 -3.6193516 -1.1377473 5.3542886 -3.6205416 2.282088 -4.6818085 12.695434 10.1387415 3.1759057 -1.4604461 1.607347 4.115786 -6.3671613 11.72519 -1.1784425 -9.4610405 -7.959085 6.1536937 -6.3939333 -4.9907727 -4.6537175 0.4931998 3.7741847 9.497991 -3.113056 9.296778 -2.94222 -6.095588 -1.6953422 1.9912834 4.1799636 -3.431229 12.518172 0.7732913 4.102003 6.7758517 -5.4116554 -9.27302 9.513987 -4.634369 2.6518424 6.6975627 9.036192 2.263185 -4.9700327 7.0343966 8.179872 5.9486537 2.6974158 3.3954482 -0.8936777 3.6231434 0.14773585 1.5778472 2.3016212 2.0026302 2.1055446 |
643,975 | FAD is a flavin adenine dinucleotide in which the substituent at position 10 of the flavin nucleus is a 5'-adenosyldiphosphoribityl group. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite, a prosthetic group and a cofactor. It is a conjugate acid of a FAD(3-). | 3.4488797 25.387293 -2.5722907 -5.1446776 2.1445057 -21.676163 -12.292478 14.1578 9.827198 7.212073 15.286553 -22.786156 -4.284902 27.784853 6.7701864 -4.8676243 5.940372 -0.92003864 -38.016544 13.561157 -16.0298 -13.847621 -15.821123 -9.67891 -14.107723 2.7270095 -2.9265285 15.145375 -3.7558243 -17.369389 3.78688 1.5590594 4.8736343 14.070625 18.51827 8.075704 2.0553925 11.933079 -0.79805756 -6.0039935 -7.9668 5.0109496 -4.411189 -10.761275 -12.708425 1.8131703 10.510111 1.2618592 2.5341425 10.264301 17.7769 -4.0245647 8.178271 11.82541 10.396701 -5.9399905 -0.51538384 -6.048375 -11.845523 -8.669586 -1.1780823 -8.341269 8.317825 9.813676 -9.578552 -2.4786644 3.478782 6.027356 0.23657525 4.0554895 4.2674103 4.998254 -15.966472 0.9217323 -4.903234 2.872764 -16.021687 15.917456 11.189757 11.973614 -3.6914332 -11.630667 6.1119304 8.251945 -3.8811991 -1.0668021 14.238151 6.134665 16.409521 -14.473286 -7.4612613 -9.561994 4.8206744 -1.997031 -2.8825452 7.11838 8.717907 -0.036504667 -1.034792 2.098173 3.4812675 -3.155469 -18.432222 -3.0031993 8.403634 -5.2956476 4.408287 1.389027 2.4990373 13.106345 -11.795375 -5.6451025 -8.839167 -7.7355766 22.031744 -6.346041 -0.1225677 3.073975 15.375095 14.020714 15.803128 -0.3497911 -30.083342 -1.96132 14.799671 -16.65231 29.59664 14.311173 -4.7954683 14.8173065 9.998487 5.7904797 -22.296795 13.01807 32.942596 2.1451657 8.161444 -1.4264262 22.820053 20.163956 -2.228366 -7.6605086 -0.6752328 14.082461 26.205622 -13.886893 -7.132622 22.837612 -20.879095 1.8825629 17.836533 1.4252876 -35.300392 2.0083284 -4.2820582 2.724636 20.748127 16.46626 14.608078 -14.805727 -7.344993 -1.2268199 -25.038286 -7.8837676 9.5129385 -14.3396635 32.58137 8.351391 -5.2327156 -0.67178535 4.263595 2.2724705 17.85498 -11.433543 1.0659451 -3.7845466 17.495972 6.773967 4.613702 3.0288374 -2.0554225 -2.3706348 -5.8053784 -3.6914651 14.358296 -4.5462933 -1.1819592 1.3297914 1.6135213 -4.9050303 18.931143 5.8848753 -0.9183047 -5.6170793 -5.9661283 4.2801423 -3.836365 -8.455742 -5.041078 -4.581801 1.6584011 -8.661077 8.73932 12.255629 7.147691 7.654298 -1.0141163 -10.350785 14.783948 9.551706 7.2008758 9.609318 2.4036734 16.093252 0.9691297 12.739729 2.1064696 13.947476 4.8457184 -6.7868834 -2.7026024 -25.85748 -9.642185 2.1442907 -16.847658 -10.422449 1.8586178 -9.77347 3.6567533 -7.6208467 -0.3191947 15.20662 -0.10498148 -3.144368 -2.4284415 -2.7604187 11.644297 0.7511198 -0.75697875 -5.7112594 3.6689596 -14.494008 -8.3815155 -4.363621 11.852849 -1.0449032 3.4521227 -3.6580546 -2.28826 0.2584511 11.204805 9.350117 10.241859 4.0054235 -2.4283113 7.1482472 0.8173138 -18.409868 -5.8301525 -6.5085115 -1.5953032 -7.052645 -7.3251486 8.080278 -4.1117554 -0.15125786 2.1290684 0.80217385 2.3902388 0.89129937 5.1328783 5.017187 2.7184577 -1.0347695 27.009066 5.2780023 6.3017845 -9.022122 0.83403355 2.4524295 1.0923178 -10.882915 -4.4026766 5.8898883 12.569789 -12.118276 -2.059092 -5.1341186 10.020341 -4.6216135 4.2858124 -3.3956842 19.002893 -15.112638 1.7307358 -13.811354 -6.459779 5.8222585 0.8424093 6.1356316 |
40,469,185 | Hederagenin(1-) is a monocarboxylic acid anion that is the conjugate base of hederagenin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hederagenin. | 8.831026 4.610184 1.5538101 -4.719014 -7.108994 -4.603262 -5.750644 -1.8301064 4.9175954 11.160126 12.521648 -9.621908 -4.1999865 15.454144 4.9330125 0.2992226 17.916397 -3.9564505 -9.899636 6.7535453 -5.2002883 -17.332205 -12.171356 1.5085715 -11.496241 4.8072944 -0.5776587 18.745724 -1.2314701 -10.454538 2.7384334 1.5224907 -3.0636988 7.408959 15.122141 -0.83139896 -2.0960655 7.9690924 -7.1853833 1.3170156 -9.377502 5.1745105 21.918251 -4.226868 -3.024416 -0.6926693 0.9021159 -0.33282846 -4.721116 4.694753 9.00143 -9.542522 5.8167305 0.81154466 2.5152366 13.764722 -0.0047147125 12.792348 -1.444124 -0.9267297 11.884739 -10.757207 -4.6529946 18.672869 -6.219174 -5.7267833 2.5392635 3.7813396 2.442017 -5.642137 -8.066519 0.3223102 -11.185104 -3.5977504 6.438734 -5.8350124 1.2867491 14.303056 4.1668386 6.0376277 -4.6874523 -3.66842 -1.4973122 10.246006 4.3072243 -6.4080544 4.1682324 -6.0053425 13.725315 -2.830595 6.9408956 -1.4827774 -6.7149806 3.778393 -0.72960955 7.956522 -0.42131573 5.6071396 -10.247497 -3.9454775 2.2488244 -13.896439 -7.152159 2.4048214 5.665708 8.416637 -9.231216 -13.564316 -4.158062 12.511383 -10.962994 8.490878 4.624227 -1.2669858 11.691982 -6.673879 0.2820453 -4.0768876 8.143549 11.799902 5.210616 5.864167 -6.031777 -2.9708874 13.151125 -15.190262 11.00018 4.104765 -3.714744 10.453422 -0.010688992 2.1673832 -14.391925 2.6702137 12.47641 7.6372814 4.9773545 2.822243 15.672822 9.626354 -9.071309 0.9858262 3.2979488 6.5270934 2.7731025 -11.557724 -10.117947 6.773926 -4.151005 -0.06676079 -8.271872 -2.4278765 -8.840102 3.4209018 8.496504 -0.6492836 6.4880013 7.473567 11.537106 -4.956565 -5.66074 2.7630243 -8.101614 -4.6957254 -16.568535 0.56917953 12.90453 2.4271631 -8.461904 -4.4911146 4.295354 8.572911 -0.3383107 0.6039023 -3.7456675 -3.687498 -1.41259 9.537121 -2.5674107 2.131213 -7.3069196 6.0033894 -10.5470085 0.22117019 8.059254 -0.02099555 -8.861008 3.2013474 2.4677339 1.8250775 12.239846 7.4888625 5.7474866 -8.9242325 5.377885 1.5153313 11.008293 -2.5275846 2.7856593 3.5512042 3.0780733 4.388436 7.813701 13.126931 4.776037 5.1580515 9.981132 -1.2828084 4.617172 8.789142 1.1511476 -1.8624735 -11.105432 -9.938427 5.1099133 1.1177598 -0.4134333 -4.014896 2.8619485 5.0547924 8.06408 -6.606288 -7.9863176 -0.53544956 0.24396811 -14.270363 -3.8567963 4.5829806 2.8119752 9.938726 -2.5526528 1.0987312 5.225958 -6.2744036 3.3855028 4.112331 5.5974345 -0.64640206 -4.5167656 -15.048179 -5.7710724 1.0297139 -8.143733 2.5548043 -7.9177575 -3.6448002 -1.8716553 9.859087 -5.664893 -7.6644754 1.8785369 2.7342718 -4.235123 1.0081524 1.572371 12.479978 6.4191036 -6.390603 4.030837 -1.192736 -12.13969 2.1512215 -7.6056304 -0.004414372 -4.4501743 -7.9844584 4.085236 -1.2573323 7.4251823 -6.079777 0.97829413 0.15176739 -4.6892257 16.29427 9.454627 -0.496267 -3.1463244 3.1850598 -4.688314 -7.844322 -14.202257 -4.0050297 -1.1669394 -0.53213775 -0.52504796 -8.165754 -15.805359 0.71178645 12.781374 6.166752 9.80314 -2.2120137 19.127851 6.466645 -7.3331013 -18.394014 0.80630356 -4.9381957 5.4988256 9.464039 |
442,070 | Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a tigliane. | 1.0859566 6.483324 -0.8556582 -3.768241 -5.9548783 -5.7058687 -4.9264054 -0.900884 5.293848 6.858307 5.438704 -3.8463156 -2.2334974 12.357372 3.3456912 -1.2802942 11.509426 -2.1136405 -14.759512 4.6003494 -0.47787064 -15.13945 -7.2365656 1.7637128 -5.0530453 0.87669873 -0.29780626 8.978071 -0.75990546 -7.475299 1.452646 -3.3409514 -1.622978 5.002359 9.228541 1.3110993 -1.7758358 8.682924 -6.123321 -0.6120919 -5.983812 3.4681146 8.961188 -7.4489417 0.23790826 -2.1424026 -0.14536497 -0.37015143 -1.6244762 5.681474 7.040278 -6.800525 4.811281 -0.790835 3.055938 8.58415 -6.1009417 5.039055 -2.8354378 0.033886224 6.3104563 -4.952908 -4.322629 12.379018 -3.399717 -2.450753 2.9895635 7.9518447 -1.5495924 -3.2806263 -4.145803 1.5069945 -8.524291 -0.24741644 3.457623 -2.4064596 -2.5604043 9.840057 4.791067 8.994693 -1.353461 -0.12574798 1.1448972 6.8409004 -0.56974226 -5.021743 5.939858 -3.4330742 11.045503 -4.613401 1.4065521 1.4732261 -2.5466824 -0.30292428 -3.695514 5.2771482 1.9232233 7.3178782 -5.734989 -1.341169 4.2879324 -9.383368 -9.481405 1.2755361 8.439138 2.7697628 0.3507917 -7.1628766 -3.6465828 4.014328 -4.7540636 4.192912 2.3025835 -4.512663 11.637642 -4.63825 0.9727819 -1.5966767 3.1119409 7.4671607 2.5173502 1.7940664 -5.78456 -0.2668388 6.504509 -12.143245 7.9891157 2.0100389 -2.3235683 7.1509833 2.1310272 2.335568 -9.384731 2.4753008 14.473926 6.6260448 4.0603914 1.0855535 11.356258 10.591915 -4.587194 -0.38399407 -3.8130558 -1.6135223 4.5751553 -7.891393 -7.7895603 4.508237 -6.225929 -1.2871805 0.5046045 -0.9609471 -12.296027 3.2497957 1.4486083 1.0746043 7.468531 4.1614785 4.671628 -5.173054 -3.8996727 2.7247877 -3.5989397 -2.3121696 -2.6078165 0.63717544 13.681294 2.854435 -9.764762 -3.5290937 3.5485284 8.093585 3.0633917 -1.1106347 -4.496775 -2.5083425 2.543147 5.934926 -1.4741637 2.2985253 -5.357637 1.4655623 -10.451926 -2.115666 1.7658579 -4.481017 -8.947831 6.228192 0.55063164 0.087770246 6.6418977 4.26061 -0.79971117 -1.2315698 4.9761086 -0.65568036 7.272852 -2.1284423 1.7699504 4.269358 2.018389 -2.581804 2.419789 8.990718 3.420268 1.5950909 5.379037 -0.8950528 6.2251434 6.8885345 2.160537 1.6709986 -3.1035883 -7.716474 0.22524936 -0.20235008 -0.94488424 3.2962234 2.4408963 -0.47626397 0.5082632 -5.7033668 -1.6635534 2.4595819 -2.8871684 -7.8852277 -1.5105641 0.67415684 3.6980658 0.5955869 3.234662 3.4824846 3.4599519 -2.5710983 -1.1318955 -0.16165972 1.0230663 -0.9225662 -5.2285266 -7.7705235 -3.8119159 -0.29751644 -6.484116 2.2750907 -1.1260539 -4.2756934 -2.3148282 3.2617888 -2.309076 -6.407773 1.6351112 1.9961156 -3.9496317 3.7723398 1.8133303 3.0749915 2.4349768 -3.0564828 3.293566 2.7545073 -7.969842 -1.6728324 -4.3476534 -0.8346396 -3.5139592 -3.3502657 3.839924 -0.5637133 1.015642 -3.6678836 3.6845715 -3.0769694 -4.225765 8.245964 4.7723494 0.36214262 0.597579 6.47733 -0.3702046 -1.7383969 -9.625501 -4.123176 -2.4739847 3.9032729 2.5746748 -7.0312104 -8.228397 2.1139421 8.201172 6.1051936 1.119905 -3.8107128 15.493863 2.737596 -4.4890757 -12.455506 4.2108083 -2.758075 4.05198 7.8137097 |
10,068,193 | LM-1685 is an indolyl carboxylate ester that is methyl 1H-indole-2-carboxylate substituted by a 4-chlorobenzyl group at position 1 and a methylsulfonyl group at position 5. It acts as a selective inhibitor of cyclooxygenase 2. It has a role as a cyclooxygenase 2 inhibitor. It is an indolyl carboxylate ester, a sulfone, a member of monochlorobenzenes and a methyl ester. | -3.06675 4.539578 -3.8232799 -3.235297 1.4421004 -8.479284 -9.795501 2.8503172 -3.7335234 1.8241367 8.3659525 -8.618513 0.69565856 9.297103 4.005687 -2.7456515 3.0524197 1.8742661 -12.138367 5.4891243 -6.6422586 -1.621208 0.8279612 -7.267516 0.6006786 -2.56041 -1.7587372 8.189539 -5.553282 -5.1460886 -2.0643115 -2.3691225 3.2665215 6.534985 -1.6080935 6.5852695 1.784731 2.946104 0.33624977 -0.078973256 -2.1690571 2.0182946 3.501905 -3.814793 -3.4494753 -3.1613364 10.148734 -6.022006 -1.4201324 4.5614643 6.6468673 1.4383947 5.340252 4.759438 -2.2382975 0.95493525 -5.6312375 -5.314209 -6.04007 -1.2796823 -1.0391151 -0.40442792 -1.2675284 2.6662521 -3.996892 1.4606125 0.5640926 1.1852536 0.31946215 3.9888148 2.3971157 1.6200364 -0.37288213 0.87226653 -3.628201 -2.3584247 -5.182298 7.978461 9.546728 10.703582 2.617756 -5.101015 0.4620551 1.1916519 -1.6291162 -1.4274471 -1.5068923 1.0056225 9.931204 -2.783556 -2.21744 -6.1286206 -1.2034888 2.5048547 1.1515359 3.4272246 1.7693689 -1.2037517 -6.978159 2.2573342 -4.728469 -3.5488288 -7.713833 -1.6582965 3.1800392 1.0793895 0.278253 -6.538492 0.9598003 4.4203167 -5.682225 -4.5061064 -4.22531 -3.579686 6.7542596 -2.425634 5.0063105 2.8246312 -0.83914304 7.397983 2.9143465 -3.4340417 -6.096202 -3.6008253 7.76046 -5.5401797 7.376739 5.1365404 1.7354472 2.653437 6.718448 -0.946405 -8.589426 4.8260436 6.887621 3.5723662 -0.52277166 -4.2761846 3.1515362 6.382579 -3.4587488 -0.9857732 -0.5460899 1.2382159 11.600279 -6.946058 -4.760638 4.95767 -6.2202196 0.8904467 10.331359 -5.5027437 -8.141735 0.775762 -1.3182913 0.14206141 4.131706 -0.17377573 1.2124543 -5.717045 -2.0992494 -2.0250425 -7.317285 -1.6370757 6.0397615 -6.2097487 12.296192 4.7718186 -5.5287995 -2.8609145 1.941599 -0.5720203 7.956989 -1.1121176 4.2255735 -3.3715312 6.218969 1.3510052 -6.3224626 -0.6688701 8.440738 1.4791131 -4.930751 -1.1379962 4.897295 1.3822124 -7.4980726 5.1989365 -1.6340334 0.8143636 10.114193 -1.1990877 1.101406 -1.8989847 -4.908397 -3.5977955 3.38946 -1.2531812 -1.1448976 -2.0768247 0.63313645 -11.351639 2.6348045 3.5830762 0.78953546 4.1045423 0.8883544 -0.92179674 7.66506 4.925351 -3.8315444 7.1938367 2.2418404 2.6429532 6.1293163 2.0642471 -3.020966 2.655318 -2.5762236 -2.460552 2.9570162 -10.19494 -9.724801 -2.7139838 -6.764512 -0.004456885 7.1508117 -3.6529553 2.7574549 -3.2695925 3.1855795 11.699457 1.0650278 -1.9980173 -2.7583632 1.3023788 -0.23028255 2.3087256 -0.09041126 1.0417873 1.3907675 -6.3427906 -4.0432544 1.2349195 -3.2755797 -2.5879362 7.6846967 0.9636725 -6.501982 2.245086 2.7152004 6.279921 6.706068 -2.778452 -7.794737 -1.1150026 3.0691938 -3.065594 1.3321196 -7.9558625 0.7988944 -3.13697 -4.871361 5.1870537 -7.0946302 -2.1264977 -2.529093 1.8659841 0.71358806 5.5622106 3.0553205 -4.5565915 1.3181235 11.328604 13.198619 -5.804017 2.9692097 5.1301727 0.042345524 -0.956746 -10.560125 -8.009658 -5.824683 8.655804 5.764472 -2.5819018 6.73814 -2.143874 5.944212 -1.1515176 5.0373273 0.913878 8.586262 -5.394312 2.9335523 -3.4318256 0.7773651 2.2950697 2.6435409 4.692319 |
16,398,538 | Prunetin 4'-O-glucoside is a glycosyloxyisoflavone that is the 4'-O-beta-D-glucoside of prunetin. It is a hydroxyisoflavone, a glycosyloxyisoflavone and a member of 7-methoxyisoflavones. It derives from a prunetin. | -3.1678252 6.999882 0.98667836 -3.283313 0.77642405 -15.915627 -6.2179027 2.6468475 4.2557344 2.5245235 6.301534 -10.381665 -4.3825836 14.341472 8.214002 -2.3329604 6.6024575 -3.2005775 -21.121859 9.677884 -6.4199915 -10.466154 -4.7716393 -8.382186 -2.8766997 0.09781784 -0.96309733 9.659011 -2.190653 -5.2174883 1.038616 0.39060006 5.9006205 6.548583 8.062846 3.7432342 -1.8104708 6.237413 1.8357704 -1.8105527 -5.6849127 4.0384393 -1.2018344 -6.55471 2.1892197 -3.834662 7.6238604 -1.9124244 0.8623898 13.869474 9.534504 -1.7195474 7.135075 3.6518116 4.240005 1.4968069 -6.6154847 -2.2606804 -5.5703335 -1.458869 -0.98641735 -4.4511766 -3.3031847 3.1734416 -2.9410126 -0.019094706 1.9386709 2.8370929 -1.576664 1.3216271 1.9661947 1.5925142 -3.5130634 3.719338 -2.1697507 -6.3432484 -13.298675 14.948577 6.245963 8.408984 -1.3311417 -7.84039 -1.0306375 0.31478673 2.5034754 -1.1656018 3.4235005 -1.6383588 12.320146 -6.206791 -2.664491 -7.742781 -0.77976686 0.84592485 2.707485 -1.9363575 5.2138195 1.9909143 -4.0070033 -0.74481034 0.6617508 -7.1072035 -11.819472 -1.9828514 9.6113405 4.289538 0.47179148 -5.8083453 3.1111085 1.4537184 -6.6917357 0.061999217 -1.4552026 -2.419706 13.59842 -8.2100315 -0.25147384 0.98325646 6.902452 9.367714 8.042137 0.6545047 -9.573203 -3.1734722 9.99567 -14.767853 11.238372 8.260666 -9.080434 4.628417 3.01466 3.310652 -10.625502 7.1467056 18.119553 7.5571346 0.47339547 -5.64097 7.299452 12.993825 -6.8009763 -1.3486102 -0.1260874 6.0597987 19.19823 -9.036184 -4.254974 6.372605 -10.723895 2.334659 13.742692 -2.2576642 -16.902987 3.6350424 -3.6109054 4.5672483 12.41227 4.457174 8.550274 -10.513621 -9.401375 0.9425922 -5.3686266 -3.8152535 11.950852 -3.8635993 21.969793 7.358285 -6.45882 -3.6335986 3.7376838 5.3870416 9.348589 -3.9794035 0.8248898 -1.8364582 8.631294 5.133275 -5.391775 2.5624998 0.41091055 -0.0817289 -12.379502 -3.5689776 3.9465492 -3.437374 -4.109506 -0.041894354 -0.45680135 -0.356775 8.078838 -0.79702604 1.7496011 3.0873044 -6.3951163 0.58308303 4.2907352 -1.0434545 -1.3730819 -0.8671778 1.8381592 -8.950967 3.8084042 8.1277275 2.0055435 0.79638886 -3.7825656 -1.2153547 5.050067 5.54857 -1.8501987 5.4310665 -2.600151 -1.0124798 2.586128 5.1031823 -2.317985 5.0059357 0.7634299 -7.1283593 1.5555434 -10.235315 -6.3744617 0.5039988 -6.775912 -4.8175635 5.2392783 -2.1699812 4.8355813 -3.9068463 3.0985665 10.411041 4.1971865 -2.3926737 -5.9039187 -0.8718294 2.0570064 0.8870952 -4.6385593 -4.41537 -1.3671776 -7.6473904 -5.5740504 -0.18073109 4.280411 -1.4534844 4.835083 -3.1672177 -4.4219904 0.8350706 1.9622761 6.6307135 1.8361826 1.1777434 -0.78760195 3.599428 2.6360767 -11.523411 -1.3042811 -5.5138845 -5.062597 -7.321806 -3.8540337 5.790987 -7.191648 -2.1208978 0.5529945 2.1142335 3.1059506 4.844548 3.8541696 -2.5313241 -0.037436433 9.66949 17.30099 3.9741964 4.147847 1.8904407 4.817618 1.5905894 -8.197769 -9.472134 -5.336506 7.4534874 8.653399 -8.345144 1.0009471 -2.5497944 12.773767 3.252553 1.3792493 -0.18755151 15.674016 -2.5583966 4.6365414 -10.208817 1.1639421 -2.6609724 4.471367 7.5896096 |
460 | Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It derives from a catechol. | -2.0539777 1.6489583 -0.3640021 -1.011461 0.42678335 -3.4723508 -3.0750697 -0.20926982 -1.8442065 0.8985617 3.3327851 -2.4338403 0.88398504 4.5100713 3.042459 -0.31077716 1.3449448 0.45775285 -4.7467346 2.8414083 -0.92068875 -0.6119674 1.206083 -2.4888778 0.1601596 -1.022357 -0.96385926 3.5704103 -0.35376468 -1.0184889 0.21950836 -0.7180307 1.4216684 1.3439844 -0.09122958 1.8584765 0.8958978 0.7480528 0.17847273 -0.87716556 -0.99394774 1.6859473 0.4293092 -2.3615103 0.08120036 -2.6433504 3.4064305 -2.2844973 0.59020877 2.0340724 3.148011 -0.39864045 1.3233932 0.9991222 -1.4006672 0.4196326 -2.0127769 -2.042449 -2.4208155 -0.46596402 -1.224103 -0.52327263 -0.9425907 1.652528 0.026427127 -0.6815367 -0.42614874 -0.27211145 -0.6759983 1.8682902 0.39416078 0.6876428 -0.35125458 1.2376435 -0.6867892 -1.303786 -2.6046674 3.7922482 2.234134 3.0870917 0.59200406 -1.7458382 0.005549252 -0.34697536 -0.44475615 -1.2560486 -0.19993716 -2.503054 4.2893205 -0.5894612 -0.7657434 -3.0390503 0.7215376 0.60234845 1.4886283 1.1917708 -0.011863373 0.32533866 -2.1485791 -0.5745996 -0.6241986 -2.5134828 -2.4838996 -1.5893998 1.5226319 1.4133414 -0.109331414 -3.2203057 1.2624266 -0.28535193 -1.2437001 -2.1367714 -2.3207111 -0.7889725 3.1678548 -1.631642 1.5982717 0.18878312 -0.06699362 1.4481454 0.9953921 0.25430366 -1.9024556 -0.21331744 3.612575 -3.61313 1.5235642 1.9432925 -1.1664922 0.4650544 1.472608 0.45926237 -3.5857656 0.2289557 2.9852743 2.3969092 -1.1570783 -1.8507583 0.6092364 2.2906492 -1.639864 -0.110560626 -0.90069497 1.369303 4.761196 -3.296396 -0.5031939 -0.015750915 -2.2443407 1.3718112 4.14631 -2.2896035 -5.9537888 1.8318214 -1.1069099 1.7292302 1.8636265 -0.4926541 0.5260484 -3.6718247 -1.6385908 -0.24563749 -1.0822599 -0.8900097 3.340829 -1.0805516 4.99907 2.5437121 -1.3779247 -1.8910232 0.507975 0.08831382 2.5372562 -0.32518175 2.0838308 -1.5085579 1.9077086 0.6176089 -3.321166 0.00045643747 3.1603308 -0.36596814 -3.068279 -0.9796621 1.9915423 -0.63343596 -3.1726906 1.160643 -0.79714864 0.8317322 1.6333933 -1.2699312 0.5462434 -1.1959767 -2.7053802 -0.16130567 1.9458423 -1.3293183 -0.06999062 -0.26982832 1.1303118 -3.4922676 1.4947175 1.6216185 0.4158099 -0.31985334 -0.30099714 -0.42368942 2.6158001 1.6372658 -0.7501802 2.657185 -0.04292138 -0.27022582 1.8884917 0.090172954 -1.2405744 2.0165045 0.24350926 -1.6306684 1.981581 -3.5666616 -2.0121007 -0.5264502 -3.2182527 -0.5585013 2.9843569 -0.37608558 0.070719585 -1.601896 1.5043988 4.0912967 0.48080516 -0.8088805 -1.2034792 0.16154289 -1.9455266 0.20827004 -0.22342898 -1.1974229 -0.22845072 -1.4944315 -1.1479473 -0.3031314 0.16741438 -0.9035095 0.8830538 -0.7672156 -1.3971759 1.3831979 -0.30940792 2.7125974 1.9845471 -0.35048842 -1.4539572 -0.265991 0.35459453 -2.5773444 0.124144405 -1.7522204 -1.2565618 -1.6833861 -2.75595 1.4531162 -2.2952912 -0.7789248 -1.4776945 0.91164124 -0.058346614 2.4072382 1.2044868 -1.6382811 0.6709861 3.572442 3.7998753 -1.7540433 1.9986975 2.5122175 1.2122962 -0.4032477 -3.764736 -3.1728203 -3.269639 2.9411767 2.3199337 -1.498267 2.9238067 -0.40055084 2.327605 -0.19386739 0.5883468 0.9837822 3.0008798 -1.1648314 1.1122779 -1.4001046 0.28319252 -0.789986 1.0051986 2.4121332 |
20,345,508 | 1,1,1-propanetricarboxylic acid is a acid that is propane in which three carboxy groups are attached at the C-1 position. It is a conjugate acid of a 1,1,1-propanetricarboxylate. | -0.118761525 1.0163807 -0.76663023 -0.23513773 -4.496226 -3.2385015 1.614275 1.2541494 -0.8994721 2.2775965 0.07597655 -1.984916 0.9998666 -1.4613924 -0.81672096 -1.0027996 3.964356 -0.5776985 -4.6856217 2.4385114 -2.562861 -3.435355 0.39456564 -4.862712 -2.2671351 0.0075725615 0.9909835 2.4848385 -2.3929062 -3.5945163 -1.5850646 -0.22732785 2.6394467 5.588468 1.0991182 3.1757686 1.0551509 2.1226292 1.1246488 4.614705 -2.9165025 1.2888255 0.35368246 -1.3057412 -3.298334 1.0671154 1.8641564 -0.3027401 -1.9903693 1.4177332 2.745346 1.3108709 0.8379106 2.9464653 3.1168516 3.860628 0.48705065 0.26680326 0.32908335 -1.9393778 1.7954483 -3.792674 1.8887521 3.9913971 -2.3299787 1.393739 2.6152284 0.65895677 1.6009481 1.9685066 1.7102207 2.3237624 -4.2930017 -0.0524053 -1.0743288 -1.6268438 -1.4227796 0.1957722 1.7838974 1.4253277 -1.4454057 -2.2022693 -0.612095 2.2020204 2.239437 -2.376765 -1.2444986 3.0611272 1.9178271 0.7987898 -0.51231843 -1.1484158 0.40029836 3.0471256 -0.619767 1.4571341 2.3501842 -1.493652 -1.4438459 0.37463826 2.3224826 -0.2515535 -2.1185875 -1.3419671 -1.2875848 -0.65805054 -2.500993 2.4886668 0.20056315 3.297079 -0.11508228 -0.6655917 -2.960673 -1.7259285 -0.845812 -0.1541179 0.62751794 2.2525442 0.83714366 1.9117562 -0.21674685 -0.40639976 -1.3053112 -1.8023964 -0.8205771 -0.04476714 3.6075158 3.960809 -1.3457416 2.8897557 1.7230215 0.087644145 -4.940002 2.10829 4.2048297 1.4313544 0.6445457 1.3776894 7.1207614 0.13196224 -2.3266609 0.24210243 -0.47711882 2.5061717 4.747432 -6.605938 -3.3002472 2.4879792 -1.206739 1.9730527 -0.00092776306 -3.02684 -3.3389707 1.7560996 0.16255653 1.924058 4.596904 2.2844887 3.1255813 -0.049930945 -3.949171 0.610867 -1.9058018 -1.1852834 -1.6876736 -2.82318 7.5035524 4.1794767 -3.0228357 -0.29743993 1.3552204 2.6386886 2.8679948 1.2739513 0.7865924 -1.3183998 6.3530593 4.942449 -2.5078464 -1.132681 2.429998 -2.5025153 -3.8570454 1.0109006 2.0254283 1.2875746 -3.1177282 1.708357 1.156418 0.5035784 3.3731434 2.53489 2.9039729 -1.319994 0.6725713 1.6218479 3.5502522 0.40689334 0.6463779 -0.70275915 -3.783519 -0.46625882 1.4718871 3.1520357 -2.7277546 -1.0926392 2.234334 -0.61656547 1.8043685 2.137257 1.8601158 1.5414746 1.2901187 -0.111421406 5.055658 1.3014675 -3.988995 -0.8261125 4.1627703 1.3903438 0.20628922 0.5686599 -3.34045 2.6335561 -5.698156 -1.6924096 -1.2258841 3.3190114 -0.89665765 0.36152807 2.7791495 3.4278247 -2.1773343 -0.4849517 0.29359695 1.9274607 1.339089 0.31399158 -2.482055 -0.97362363 1.0788349 0.49442896 -1.221903 1.2322745 -0.19289903 -2.9493866 0.39011192 -0.29962206 -3.3198717 -1.3165399 4.194228 2.4064817 0.043923415 1.9954038 -1.8111966 -0.16283046 2.1413474 -1.1040132 0.751957 -1.3935041 -0.11482723 -1.86917 -1.7462566 -1.1788259 -0.39284682 -0.5319708 2.789654 -1.2738798 1.6408243 -1.7377678 -0.8151622 1.0782671 2.1919074 2.9328942 2.521358 -0.8877756 -3.5924516 -0.38060406 -2.1112595 -0.5198923 -3.3672092 0.7075366 -0.18070564 -0.47068292 1.5316312 -2.0192754 0.8996021 -0.42980593 1.3027844 1.1525083 5.491563 -3.2379675 3.6809063 -2.7462895 -1.3064479 -4.209088 0.3152379 1.4329766 4.2822785 1.5918891 |
5,282,193 | Proglumetacin dimaleate is a maleate salt obtained by combining proglumetacin with two molar equivalents of maleic acid. Used to control pain and inflammation associated with musculoskeletal and joint disorders. Following oral adminitration, it is metabolied to indometacin and proglumide, a drug with antisecretory effects that helps prevent injury to the stomach lining. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and a lipoxygenase inhibitor. It contains a proglumetacin. | 3.1113477 18.152046 -2.809242 -16.402338 -1.8445306 -20.674646 -19.484516 13.877149 -16.051128 9.789694 21.12481 -21.363537 3.9918644 10.212569 2.9721322 -9.329573 14.887697 4.5553317 -27.14461 14.094172 -14.704943 -7.8809953 -5.254466 -31.10808 -4.1734033 2.8207805 5.811471 30.064907 -14.542648 -20.171547 -4.333828 -7.4749937 3.4489527 19.50619 8.760786 15.249182 5.9968204 18.65248 -0.1065035 9.948632 -10.332543 0.30217436 3.8318355 -11.40326 -14.855295 -0.4006252 11.185119 -9.140101 -4.2700415 9.698931 19.504013 2.4386022 7.799937 11.289086 0.7827527 -2.776448 -4.6291113 -8.047801 -9.426196 -4.1352925 0.81202435 -8.156343 2.152172 18.17411 -7.463184 8.663213 1.9183527 -0.23772863 6.8848705 4.4711843 6.29352 6.675438 -15.704388 3.3797274 -10.263888 -5.1849217 -13.758375 18.631863 18.657715 22.235971 -9.667798 -15.612234 -1.6133252 11.02154 4.493885 -10.58505 -3.3059504 5.61033 26.5399 -7.0571175 -2.6294081 -3.6922169 2.1272788 8.950226 -3.8832793 5.5804305 -1.073993 -7.0161204 -10.596609 5.509541 1.0892099 -8.716604 -18.366236 -9.793606 -4.487034 6.2644596 -0.5741524 -11.912537 0.39410275 16.27194 -7.7661543 -8.178069 -23.126217 -9.252701 15.794722 -10.145989 3.0369196 16.76481 5.3299966 21.619728 10.982759 -4.4840727 -8.830974 -4.374288 16.4775 -26.232208 25.620132 24.091862 -0.18863147 13.349658 21.62907 -5.6761055 -31.325254 19.701538 22.851433 6.838573 -2.6553288 -4.9751034 24.653345 13.631414 -9.08175 0.4881246 -0.59999293 11.325321 26.177649 -32.053562 -11.804865 17.232073 -16.115358 6.667885 14.071879 -8.56019 -22.55517 4.522959 -2.7826533 0.42388156 15.267919 9.224203 21.735905 -16.514767 -23.55244 -0.47768566 -15.256994 -14.527429 11.508583 -14.784002 34.50585 21.885859 -16.629278 0.9261557 2.5592127 9.5373125 13.297743 3.157284 2.5291781 -7.6055193 23.548853 13.216217 -25.412844 -13.774707 22.224438 -4.2119875 -21.419395 2.755338 15.052378 4.4879427 -17.655085 10.833784 -3.6424735 8.546839 24.521381 8.456165 5.1543045 -3.872486 -9.508551 -1.5092473 13.863508 1.6972643 3.5085044 1.164834 -5.0902667 -16.436852 4.08424 11.489335 -0.2805957 -0.70511776 9.986484 -1.9841027 12.389087 10.5204315 -5.4438014 11.434101 12.428818 -6.493769 19.180353 1.2404668 -12.117061 -6.3569813 5.69772 -1.4260588 6.383683 -3.4817283 -25.383242 1.6239095 -28.36567 5.232277 3.9381464 0.6587064 -2.4624116 0.75575864 6.633877 15.67215 -5.5192957 -10.470903 -0.9701052 4.3691573 6.235392 -2.0255044 -8.389045 -2.0105407 3.0728397 -8.485842 -8.859104 -1.3987689 -2.740305 -8.68721 9.250139 3.611878 -17.56849 8.580762 19.533064 12.255777 9.2115135 -0.120139994 -12.147568 -4.3026905 18.013384 -13.163055 0.3236379 -19.870132 2.896658 -13.34825 -11.6551075 1.5083832 -7.4296775 3.2883894 1.5276595 -1.1444652 8.210206 1.9493322 -2.2120094 -6.2288265 10.898961 21.451403 23.533497 -3.1540236 -6.450606 3.43924 -4.9622993 -3.2779539 -27.409544 -5.7937174 -10.146296 7.2470436 9.646115 -0.17410903 13.833663 -6.469493 11.188966 0.9693086 15.076054 1.3204799 20.171864 -11.71521 5.9604354 -18.307438 6.1122837 2.1467357 10.969945 15.424774 |
54,478,488 | D-glucosyl salicylate is a benzoate ester resulting from the formal condensation of the carboxy group of salicylic acid with the anomeric hydroxy group of D-glucose. It has a role as a plant metabolite. It is an O-acyl carbohydrate, a D-glucoside, a benzoate ester and a member of phenols. It derives from a salicylic acid. | -1.1198483 6.219498 1.2822082 -2.1226184 0.07227662 -12.144186 -2.2972846 1.3435209 4.2341084 2.4343042 1.440273 -4.1758285 -3.371264 5.862922 4.154765 -1.46948 4.133796 -2.4138088 -14.337423 6.4088287 -3.3988667 -7.4152927 -3.8061776 -4.8034134 -3.5139654 -0.71531796 0.68176854 5.052803 0.0005316138 -4.2050424 0.011795521 -1.7819182 2.529842 5.144494 7.496603 1.6862279 -0.48626924 5.083961 1.3381555 0.3794109 -6.715957 2.992099 0.5330338 -1.4896623 -2.6046898 -0.8712855 2.42889 2.341621 -0.7786698 10.967669 6.300732 -0.9901419 4.449814 1.29348 4.860654 -0.21742804 -3.8590736 1.401175 -2.904292 -0.29853815 1.0496105 -3.5445476 -0.06883603 2.9837563 -3.300059 1.0300176 1.2061056 1.9104636 -1.0811968 -1.5874084 0.52364385 3.767949 -4.3441477 2.7113476 -0.40992674 -3.6259224 -9.473237 7.8787847 1.500476 4.4472556 -2.4597228 -5.068027 -1.5846978 1.36268 0.72116077 -2.1557345 3.905599 -0.33217287 6.2331123 -2.339594 -0.50624937 -3.3434029 -0.24517398 2.2939932 0.29116833 -1.7077322 4.235065 1.7292141 -3.5570712 -2.3712363 2.47454 -1.8838272 -8.2241955 -1.7372028 5.782978 2.3302984 -0.51288843 -1.9320978 1.7803543 0.77599037 -3.4355166 0.17330682 0.82306933 -1.503795 9.043093 -5.296588 -0.2693916 2.7024407 4.578204 5.204331 4.418293 0.3599106 -7.647495 -2.6937373 5.0368857 -10.172498 7.939972 5.234673 -5.184852 3.5701592 1.7625345 2.0630584 -8.036591 6.72849 11.783157 4.200676 0.88532674 -4.1819563 6.5946875 8.224441 -4.1333604 -0.008023128 0.8374427 2.5032976 13.816138 -5.8741817 -4.286549 6.8685145 -7.787124 2.2059205 8.257068 -0.5882384 -9.4429655 2.7484212 -0.9809054 3.5536604 9.275281 3.7330089 8.224208 -5.4251575 -8.4130125 0.4128435 -4.0323753 -1.5395708 4.2504253 -2.4499624 17.39081 5.0113363 -6.121806 -1.7825963 3.12074 4.9778366 6.124202 -0.94019425 0.29517215 -0.3412443 6.921928 5.4127774 -3.6825259 -0.2657519 -0.8345592 -0.54543805 -8.001157 -0.5585745 1.9789772 -2.1606438 -1.6123282 -2.4452746 0.018741429 0.14503554 5.714143 1.9756395 0.9517253 1.686247 -2.9937534 2.4753845 3.2948856 0.5029067 -0.082863085 0.51882976 -0.23755768 -4.531291 3.3346977 7.2444477 2.0617793 -0.40070403 -0.018465385 0.012468874 3.5136235 5.59166 0.7866968 1.8015574 -3.0632725 -1.659601 -0.14371851 3.4017882 -2.8445148 1.3836721 3.0785768 -4.5159774 0.2222695 -3.453502 -2.8661382 3.3554714 -4.7665257 -4.147359 -1.899463 0.8629397 3.0750244 -0.15301682 2.5166516 4.8671365 1.5766848 0.98599625 -2.7116108 0.8736627 3.9279132 0.07150465 -5.4984913 -3.0742002 -2.1726582 -2.83535 -2.53867 0.1371943 3.520435 -0.5425825 1.1614996 -2.661787 -2.710207 0.70181084 2.8946705 4.2273736 -2.1701741 1.2199944 1.4256057 4.0029263 0.67576754 -8.441246 -1.9780395 -0.61032844 -3.7266326 -3.5957544 -1.040632 0.4627679 -2.1016097 -2.799952 2.4348779 2.213949 4.379042 1.2645307 2.0863814 -0.7271437 0.95247674 5.03063 9.620808 4.209705 0.8701752 -1.1506116 2.5891702 1.989712 -3.0636446 -4.6608653 -1.4901884 2.249917 5.3538103 -4.954687 0.0851396 -3.1958816 6.715713 1.6031128 2.7768335 -1.5420365 9.828326 -1.2595872 2.4839213 -7.475598 1.0159942 -2.5151544 4.1553197 4.143717 |
44,581,450 | 15-hydroxy-tetracosa-6,9,12,16,18-pentaenoic acid is an oxylipin that is the 15-hydoxy derivative of (6Z,9Z,12Z,16E,18Z)-tetracosa-6,9,12,16,18-pentaenoic acid. Isolated from soft cora Sinularia numerosa, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is an oxylipin, a secondary alcohol, a long-chain fatty acid and a polyunsaturated fatty acid. | 5.054104 9.846 1.2025619 -6.9394765 -2.3484247 -6.473331 -7.143322 3.0475225 -11.32326 8.210359 12.9976 -7.748621 5.496879 2.564262 2.2643933 -4.662688 6.0326743 6.7340794 -14.686371 3.4049048 -2.1536353 -3.458433 0.30854133 -11.38786 -6.575757 6.309356 4.2655478 13.462614 -6.637308 -7.3856187 -0.37998858 -5.5157623 -4.1324096 5.8350334 14.9953165 9.190201 -0.4484479 9.738731 -0.68679017 6.3975005 2.0409377 -9.270328 -1.4808004 -0.88930506 -9.936461 4.0200953 -0.73813456 2.1152427 -3.1927726 3.9267972 8.869929 7.0569563 7.5277944 7.0594263 1.813001 -6.32895 -2.1612623 1.2591752 1.889601 -5.8855524 0.6828067 -11.083707 -0.78183186 13.341077 3.5377738 1.0301193 2.6344645 -0.63684624 5.4928813 -10.550736 6.0115733 -1.753211 -6.035225 2.0190241 -1.6156762 3.6217482 -4.579827 9.422415 4.7726984 3.4471533 -5.17334 0.8638274 3.2785814 12.497648 2.0567892 -2.057147 -2.4616363 -0.72917765 12.46922 -8.576916 3.4262307 3.7304432 9.304123 -2.8666646 -1.7776695 0.5286341 -1.2618419 0.4759875 1.1228485 4.5077667 5.2935877 1.130473 -6.997172 -2.489254 -7.7259393 7.1455865 -2.1023467 2.5256798 5.1157703 7.644815 -5.8763776 1.1381674 -12.9869995 -6.1610537 -1.6389307 1.3492583 -8.644051 9.090606 7.079416 11.555316 14.839867 0.9593783 3.3669345 1.7512743 9.60021 -20.110577 10.036428 14.585975 -5.861561 10.335862 11.7428665 -7.5288296 -4.9922023 2.4320638 9.333605 -6.5616913 3.344027 0.4324541 14.220635 3.9404914 -3.456863 0.8973554 3.597212 6.0438204 10.226318 -17.806604 -5.137464 10.321869 -8.826166 -1.3924698 -1.5621506 -3.1061227 -11.829265 3.9131267 -1.61885 0.7718834 0.02158492 10.66865 16.222107 -2.9639294 -12.479427 7.775698 -0.60464776 -6.1952877 10.4657755 1.2670164 3.7579308 11.562901 -3.4028275 6.4831696 -0.23272163 10.125629 -1.0555297 3.5466704 -2.1444542 3.5440152 14.438619 3.9562998 -8.256629 -7.1519494 1.6074511 2.361806 -7.6456757 -0.21513496 8.56586 4.0999193 -5.3804946 -2.5247476 5.027701 8.291023 3.0605502 13.124158 1.1125215 -3.561432 4.192237 6.9631233 7.6415157 4.496615 7.478846 2.6331432 0.20414515 2.4760208 2.043793 -0.624032 3.6947105 -5.9536657 1.2239016 -6.193387 4.5557933 -3.0144935 -2.9124122 3.6089416 8.650885 -10.575572 5.2257886 -4.7080393 0.20384735 -7.8519273 7.706607 -5.116952 -4.1559634 10.911626 -6.3127403 5.0666547 -18.234262 5.5629687 -9.416816 -0.57443076 -5.140785 7.3014035 5.087835 2.1421838 -0.44494683 -5.4597945 3.5465145 -1.6588254 9.766716 -3.8805785 -8.865379 -8.306918 -4.153777 -2.2624898 2.3288138 -3.9631646 0.949557 6.0619802 -3.166665 -0.48052025 -5.5787945 12.689509 9.867116 1.7096066 -0.92723393 3.149962 3.956752 -6.9975533 11.5652275 -2.9268057 -10.446483 -6.282019 5.6328855 -6.349182 -4.6696596 -5.004243 2.63844 3.6294994 9.405951 -4.9856772 9.61667 -3.1066875 -5.591841 -2.7288167 -0.33375138 2.540716 -1.3159982 14.464243 -1.5980095 2.1627603 8.445841 -5.908341 -9.140285 7.2310185 -4.0678015 2.494062 8.890849 8.007825 1.0316548 -3.8336523 8.901687 8.97776 6.4621463 1.8892511 5.7765484 -1.7511848 3.4190018 -1.8440125 2.6778176 1.9671664 2.646099 2.4173195 |
137,333,834 | Vanilloyl-CoA is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. | 3.2477312 21.292788 3.1233873 -6.0125976 6.919099 -27.411083 -4.805987 14.104908 5.985226 12.83832 17.172195 -15.685061 -0.5612619 14.378105 9.606408 -6.708729 9.967868 -1.1759087 -36.03491 17.6671 -19.431551 -17.92622 -17.50574 -16.919352 -15.064511 4.9289713 3.1474056 19.736164 -7.068258 -13.912833 0.27821192 0.39368668 6.2708893 16.851652 17.422295 8.792759 5.281373 17.041613 1.2915274 1.2054498 -12.907676 4.6388917 -5.500733 -10.201616 -15.62337 -2.4602277 11.298904 -2.5773706 -1.3151332 11.525889 21.627874 -2.0176208 12.157089 11.228439 17.091719 -3.3954468 -0.28312877 -2.8319402 -10.00031 -12.987074 3.01488 -10.908533 9.94657 15.404057 -6.4600015 -2.14098 5.677991 2.098587 4.208539 6.5181627 1.5657116 7.973986 -20.004234 9.673675 -1.3508993 1.098886 -21.034561 11.711034 8.251726 9.38257 -6.8312325 -11.272852 -1.119456 7.2652 1.95711 -3.713784 10.612977 4.3114886 18.122519 -10.323538 -5.8995996 -5.3731856 6.8069053 5.002272 -4.253201 0.2578836 15.2754 -2.9294999 2.9564219 1.2409229 8.785954 5.225885 -13.728201 -2.8882887 2.610231 -2.4622114 0.9522283 -3.6477869 7.388306 20.66179 -18.07871 -6.4488034 -12.074578 -2.6897867 16.877354 -4.7174897 -0.8903799 1.3794116 12.152875 13.551089 16.099829 -1.9054134 -26.012012 -1.0528623 13.795767 -21.919537 29.406853 15.154159 -5.9001956 20.299349 12.156765 3.2912178 -20.969818 19.102476 28.93601 3.364777 5.681538 -1.3830037 25.913345 19.425238 -2.5648596 -6.33775 3.5480452 16.74478 29.808924 -23.33535 -6.941316 24.493303 -24.930916 5.607147 19.808727 -1.3939003 -27.760603 5.2129045 -8.294192 7.23676 21.651068 18.734383 21.818388 -15.449701 -13.996318 0.009313375 -22.30233 -9.456325 11.016079 -13.074726 34.037125 12.618504 -16.639866 -5.393267 6.651459 9.933443 15.16185 -7.0159802 3.4968355 -7.0827765 23.790627 9.503147 -2.6723967 -1.1913862 4.2022443 -3.66265 -9.077842 -3.1362162 16.215738 0.23548147 -4.3185534 -3.3668764 1.5118982 -2.2752545 16.859262 7.6536856 4.7772527 -5.2204075 -7.794765 7.272055 4.2788863 -6.138568 -3.64766 -3.264656 -6.2850304 -13.68623 12.791362 16.979322 2.2224982 4.586494 2.2078843 -3.9800417 14.1253805 14.945779 4.0451427 7.606039 -0.35381255 4.5615444 3.0762136 12.93168 -5.991852 11.40951 11.573797 -2.358576 -1.0789924 -13.102511 -10.092612 7.2906466 -16.642387 -11.082443 -1.9629076 1.4103289 3.0635161 -5.0986314 1.0938503 16.751896 -6.3963237 -5.9418535 -2.557717 2.683732 14.242901 -3.155942 -2.8369725 -5.9822297 6.4231977 -1.0400425 -3.3327515 -4.838406 11.141791 -3.983859 2.7938776 -8.775474 -4.399705 -1.0927099 13.41952 10.957366 7.6478567 0.27163678 -5.054338 8.492938 3.559335 -21.875011 -3.5354667 -3.9697757 -4.9722567 -10.50951 -6.890773 -0.02951631 2.5063653 -4.5212564 7.4783807 4.6080685 7.5520477 -3.9158216 1.8135055 4.957759 12.873071 1.0209006 25.948305 1.9817507 -1.0870696 -10.27008 0.1140802 3.0515864 -1.3667537 -9.538982 -10.169166 3.9729373 13.416532 -13.039504 2.198172 -6.073912 10.486983 -6.605805 13.561136 -4.337296 17.37308 -7.0083485 2.8329291 -17.635412 -2.4594257 7.1102886 7.470811 8.859021 |
45,272,659 | (S)-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chroman-4-one is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, a methoxy group at position 4' and a prenyl group at position 8. It has been isolated from Macaranga bicolor. It has a role as a plant metabolite. It is a dihydroxyflavanone, a monomethoxyflavanone and a member of 4'-methoxyflavanones. It derives from a (2S)-flavanone. | -0.8946849 4.8581753 -3.7645526 -3.5059164 -1.6579293 -8.168734 -5.4811444 1.3474749 -1.4842008 3.0542414 8.169413 -7.38096 2.567013 12.933537 6.2885427 -1.016721 6.5199943 0.1691029 -12.751053 3.1281729 -2.1431344 -6.4290886 -1.4078665 -7.4593673 -0.7368506 -1.7878609 1.1656328 12.808789 -2.7381392 -1.7693062 0.3972545 -1.0135318 4.930415 4.09875 2.9282498 3.8125396 1.9279711 2.2082 0.061657555 -4.0028224 0.41792163 2.609223 0.7916947 -8.32976 0.7571417 -5.076745 7.926932 -5.53516 1.9592601 6.404216 7.1047087 -1.6398684 5.508601 5.671746 0.03771382 2.7392454 -7.052718 -4.8229365 -4.29875 -2.6722472 -0.58172935 -2.100867 -3.7268498 5.3658648 -1.9207494 -1.4680718 2.5526257 2.1511264 0.567145 4.2424793 3.7264068 0.40266111 -2.7197564 1.2142981 -0.52153647 -3.9728568 -8.819483 9.950473 8.647912 5.1502547 -0.084201664 -4.4666247 -0.6731016 -0.17070234 1.1005889 -2.5148647 -1.3806518 -5.8130884 9.754447 -3.3895736 -1.8081957 -5.2491145 1.7446713 0.65300924 1.0862015 2.8312712 2.799056 0.99021304 -3.3640788 -1.4891827 0.9558836 -9.249699 -9.602242 -3.0640705 4.9435678 4.056748 -1.1348157 -5.215853 2.7764094 -0.26374263 -3.9995415 -2.6845667 -5.4656315 -2.6216223 6.876481 -6.0462193 1.371846 -1.0788785 3.4591804 8.206423 4.9212832 0.7007183 -1.7371361 -1.2530836 8.70686 -10.433628 7.3429613 5.2833376 -4.5479965 5.0321083 3.835525 1.3628763 -10.691204 2.0486581 12.39224 5.2231054 -1.6111966 -0.6437618 6.5118833 10.285957 -5.234936 -1.8642126 -2.2674305 6.2687507 9.319446 -10.665552 -2.3206427 0.5302513 -9.389719 2.626512 6.1476173 -3.3920255 -16.971952 4.8002863 -1.3208492 0.4303141 6.867205 2.9314716 2.1548743 -9.428388 -6.3440833 2.2067358 -1.544899 -5.4884534 6.494053 -2.7308192 10.3074255 7.4932113 -5.0582304 -5.4116993 -0.26215398 4.312948 5.7910347 -0.69091195 -0.52416575 -2.9511044 5.0444903 3.5410268 -4.3800383 3.2830622 4.660765 -1.373545 -10.52318 -4.5747647 4.7286606 -2.385314 -6.581219 1.9793836 0.11973556 1.0686504 3.0981245 1.1044503 2.7449908 -0.47663316 -5.313523 -0.12975508 6.3165145 -3.2527924 -0.3397907 0.91177595 2.787525 -8.840164 3.3563807 5.0171866 0.3236409 0.61420673 -0.88553995 -3.6649659 5.8150597 1.6747267 -3.0752215 6.289395 0.66059935 -4.177943 4.1171203 1.8782433 1.0943052 2.7529392 0.6921786 -3.0617208 3.8559725 -7.053985 -6.296775 0.8293613 -7.5577297 -1.1417415 5.137387 -2.0268722 1.7740904 -3.406208 5.1793785 7.951737 2.8975263 -3.4894805 -2.476483 -0.18053529 -3.0657303 -1.1175866 -0.86727446 -5.512506 -0.18964133 -5.0983644 -5.382891 -1.5597427 0.1346178 -0.9511492 2.8422587 0.14309517 -2.3343875 1.456401 1.5128565 7.1610103 2.9009597 1.1225734 -3.2989452 -1.2844396 3.9601917 -7.48394 0.07771808 -4.45132 -2.617869 -7.215588 -6.366836 3.0748532 -8.418537 2.3550806 0.48252732 2.584743 1.8702756 4.4614177 2.7980082 -3.8907018 1.6463674 10.715073 7.9712763 -2.0509884 4.3157444 6.2864485 2.940737 -0.31416026 -14.34931 -4.2651124 -8.240781 6.738483 6.385607 -6.6913056 2.2378235 -0.56127584 10.617296 2.2290034 1.8082275 1.4509262 9.644568 -0.6028068 0.9965836 -6.7389116 3.071413 -2.2092443 2.2716672 5.8735995 |
14,104,340 | 2-(E)-O-feruloyl-D-galactaric acid is o-Feruloylgalactaric acid in which the hydroxy proton replaced by the feruloyl group is the one at C-2 when the galactaric acid molecule is oriented in the D-configuration. It derives from a galactaric acid. It is a conjugate acid of a 2-(E)-O-feruloyl-D-galactarate(2-). | -2.1882367 8.117684 0.047381878 -5.5087123 -4.1413455 -13.941307 -6.2367573 1.6855345 -3.6454659 1.7605497 11.704786 -11.011731 2.2781327 6.701011 3.5725029 -0.17591077 1.6143821 -0.09939462 -15.961819 8.211388 -6.268183 -7.5817056 1.0891321 -9.700828 -4.1057243 0.8900643 3.1474814 10.1323395 -3.9918838 -7.4349527 0.779634 -4.5836077 1.2840129 6.6035953 5.323154 6.899467 0.44443235 5.0785084 -0.13213825 4.664992 -4.68837 2.503136 -2.302973 -5.73889 -2.413787 -0.9982873 3.5948997 -0.8058412 -1.9784683 6.4199853 8.982305 2.121097 0.2642659 3.4593277 3.249002 1.3472519 -1.9378632 2.1982956 -1.0453112 -2.5105047 -2.9198978 -4.992997 1.5067849 7.071025 -3.160786 1.2338748 4.6712656 0.8293269 0.5833217 0.8439048 5.0205026 5.058623 -5.379904 1.6780591 -5.4542 -3.4835794 -9.763357 6.714687 5.151138 9.59487 -3.7070286 -6.026779 -0.82641655 2.7483137 2.8308787 -6.6050615 -3.4574692 1.1516277 10.3067045 -1.2973995 -1.5387374 -6.538673 1.4886355 3.9405377 1.8906409 3.173352 2.6018176 -1.3575672 -7.0762606 0.33175442 4.7374845 -3.4247077 -7.132821 -5.726135 0.88563806 -0.94846594 -4.4622254 -1.1972969 0.57258886 0.6803037 -2.3169818 -6.0371447 -6.801263 -1.9196099 5.5990863 -2.1673803 -0.9992393 5.3149858 2.8403664 5.9668875 3.8691297 0.57623494 -5.036795 -2.5886 5.5155435 -7.648092 8.713296 10.745929 -5.845305 1.346305 3.986699 2.3737304 -10.208887 2.5442095 9.808377 1.8877023 -2.6142385 -3.6865017 10.779935 3.9067073 -3.2125058 -0.07914576 -1.6156969 4.371681 12.411223 -13.463984 -3.1336493 3.1461763 -2.1082869 1.4068438 4.0687103 -2.5794263 -12.624916 3.7085075 2.031398 4.2183056 6.7905335 3.2873995 5.860218 -5.860636 -7.416116 1.4284438 0.05674678 -4.694795 5.936777 -2.9091418 13.260081 5.491347 -3.8455744 -0.79181224 -0.21033867 7.2513795 4.8293486 -0.15889242 -1.1595474 0.07109697 11.254656 6.514406 -7.0498886 -5.7146325 3.379137 -4.119089 -11.926124 0.1048217 4.079577 -0.0017048419 -6.472119 0.5586639 2.4352307 2.9508448 6.1611743 4.6087956 5.180208 -2.7482235 -0.9687291 2.3616533 7.5398216 -0.3486911 0.6576612 -2.092451 -1.5538707 -0.5303709 3.533855 3.7356222 1.8996557 -1.6950074 0.81398755 -1.5678372 7.428491 1.8656967 2.4275837 1.7922708 1.436694 0.056417465 4.1421165 2.079403 -4.5310693 0.5066205 5.320746 -2.5930355 0.50014126 0.117974356 -6.5592637 3.4000432 -9.293125 0.55853224 -0.50760347 3.8399725 -3.591851 2.5238783 4.2866464 10.063335 -2.2500908 -2.2587955 0.45574036 -3.2707634 -0.16056147 -0.7935252 -5.7408643 -4.0073447 -0.9309727 -1.1976144 -0.19850805 -1.0539484 4.586165 -1.3500451 -2.3575363 -1.5497147 -4.560773 2.6643546 4.973927 5.849858 0.30514768 4.285273 -3.0035605 -1.2126615 4.020221 -4.287427 0.29328758 -0.34122443 1.3877728 -7.1162305 -3.9181426 -0.8067015 -4.000691 2.246614 4.3113 0.8667881 3.9591856 -2.647891 2.199147 -3.8696113 -1.2831662 7.091502 8.704261 3.1659722 0.3780535 0.52704805 1.2169676 -0.6476687 -7.7541966 -1.2305129 -1.9909573 5.846572 8.481183 -1.8823099 2.3246465 -0.32874006 5.783711 2.9069266 4.6329274 -1.2633417 7.921124 -7.3926487 -0.65780777 -7.6295104 -1.5876701 -1.1609101 6.225185 5.3403087 |
247,020 | 21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a hydroxypregnenolone, a 21-hydroxy steroid and a primary alpha-hydroxy ketone. | 6.190719 5.069206 -1.2483048 -2.5594816 -4.087889 -7.296656 -6.3610287 -0.87583643 2.4662971 9.591183 6.0115685 -4.8744555 -1.8603866 8.909728 2.5213687 1.6214908 10.672997 -2.5396569 -7.976543 6.763005 -6.2168756 -8.9409 -9.827006 -1.4682878 -8.942237 2.4830494 1.3083977 14.444423 -1.1208799 -5.742079 0.66430193 2.4180233 -1.0161419 5.357869 10.35778 -0.014849663 -1.9782676 4.9616866 -5.2149467 1.1593325 -6.2171035 3.0479069 12.469474 0.60917634 0.13430971 -3.0976057 3.3830953 -2.0838108 -3.5438037 5.9365034 5.9101753 -4.7508345 5.8810573 -2.0085714 3.20606 7.1089983 0.7239778 6.9984055 -1.3235658 0.28522477 6.926979 -6.8471274 -3.919902 9.658493 -4.5883303 -2.6252525 1.5995297 3.8941715 2.2317808 -2.5624542 -4.0695844 3.625352 -4.359821 -0.59786886 4.854784 -6.5500417 -2.3468568 8.313267 3.1934192 3.4530272 -3.615064 -3.111586 -0.8730328 7.4984684 3.4912455 -7.247052 5.285863 -3.76867 11.568791 -4.875574 4.6866336 -1.567068 -3.5313518 3.8430727 -2.1999245 4.4874606 -1.383122 0.0028921235 -4.63719 -1.7343148 0.8907343 -9.139326 -9.203987 -0.03916928 6.212075 3.539104 -8.141686 -7.458303 -5.443588 7.728446 -8.081657 2.7306633 5.7903275 0.38185477 7.4326606 -6.5091066 -0.7032678 -0.5302548 5.217143 7.276662 3.0144894 3.1772428 -3.8211782 -2.9726048 7.600486 -9.651965 9.13917 4.283353 -4.9280386 8.895735 3.3222682 2.6417968 -9.524063 3.022653 9.021273 3.303112 6.1027355 3.7490141 8.907922 7.5928764 -6.2359705 0.7924192 1.5676029 5.380305 1.2188284 -5.9199734 -5.9027886 5.920703 -4.9742603 1.9277742 -2.8780549 -1.973655 -4.841864 1.4391569 5.2023034 -1.4441129 7.0487347 4.8592033 6.620219 -3.4504783 -8.120291 1.7743039 -7.2153363 -3.8818207 -11.471932 -2.7969387 8.73843 1.0376736 -5.2130647 -2.5173817 -0.65868366 3.2712839 1.9656751 1.1338851 -2.4117794 -2.210852 0.18989825 9.526759 -1.7228832 3.557011 -3.2650359 6.187679 -7.864161 -0.29031384 5.7372365 -0.5923457 -1.2404301 -0.767657 2.0745616 2.7274477 7.7634234 6.6147485 5.932146 -5.6618648 1.2817326 3.0835366 7.8478794 0.1799933 1.967835 3.4628556 3.601417 -0.9283317 7.0851517 7.75578 5.2608256 5.7673836 2.638123 0.10597102 1.4511539 6.838588 0.59743655 -1.2602957 -5.304244 -6.2407475 2.8838422 3.2608285 0.50673944 -4.4964714 -0.69584185 0.49233055 5.59688 -4.718683 -3.8384027 0.94844204 1.6326758 -7.3666697 -3.3468103 1.4657962 -0.48328882 5.8742847 -1.5402023 -2.0647342 4.894203 -1.3662318 1.6772114 3.9985108 3.810065 0.8708419 -0.84645444 -8.445936 -5.305062 -2.0001442 -4.0919404 1.899745 -5.001707 -1.3729464 -0.8150072 5.703051 -1.4608184 -4.982033 3.1709938 1.7452211 -2.6248105 2.744547 0.54921204 7.574663 5.7901344 -4.8795 1.3529903 1.8793606 -7.1856723 0.9627373 -4.4324055 -1.0551001 -6.060586 -5.1111155 2.1062696 -2.5711951 4.992106 -2.1992548 -2.6927075 0.1122976 -4.5132737 6.860772 7.535792 -1.2113559 -2.9522464 -3.5418706 -2.2462294 -6.2470093 -9.108278 -2.8670163 1.0707664 0.120578334 0.37494993 -8.579312 -11.47097 -1.1311011 10.108996 4.4204235 2.3528426 -2.1997368 12.135233 1.0529573 -3.4933577 -10.664441 2.1178362 -3.3354461 2.8982935 5.7139606 |
6,436,043 | All-trans-3,4-didehydroretinol is a retinoid derived from 3,4-desaturation of the beta-ionone ring of all-trans-retinol. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a retinoid and a vitamin A. It derives from an all-trans-retinol. | 5.893035 5.4242043 0.16929911 -6.0137944 -5.071319 -4.2063475 -8.095583 0.8525159 -4.6870847 8.403481 13.074894 -6.051255 6.0769305 8.848698 6.0797143 -5.494081 8.00752 -0.24858335 -10.041072 2.4610753 -0.2481861 -7.939189 -3.6881907 -5.43217 -5.9730105 0.8187106 5.5632286 14.461142 -2.6902876 -8.5784645 -0.7140707 0.4554348 -1.6218698 3.8289027 11.02428 3.96897 3.0273726 1.5228388 0.669132 -0.6861118 2.1903353 0.72995144 5.4027543 -5.924031 -0.21890287 2.707501 0.56168026 -2.2215781 4.4107437e-06 -0.3166879 7.709653 -2.0784795 2.2127657 2.6260228 -0.16657895 1.7103182 -3.2429836 2.0018637 0.21276997 -2.7840142 5.9102893 -1.6404661 -2.5409808 7.185721 -2.4877439 1.265369 1.6553226 2.3610284 2.6733432 -5.9056096 4.102 0.5483873 -9.907542 -2.0332222 -2.0494325 -2.3012052 -5.9413333 7.058925 5.3958893 4.12105 -1.9611623 -0.5974144 -0.1807183 7.2990003 0.6784809 -1.7906529 -3.7107959 -5.7185698 7.102814 -3.0822926 0.7926718 -0.6417349 4.9675217 1.40554 0.10628203 2.3524737 0.7669501 1.4099156 -4.9792013 -0.44568598 3.0286388 -6.988121 -4.5415406 -0.60082895 0.046734087 4.4877334 -1.4388759 -3.7917776 2.406056 2.4577184 -3.1814325 2.6075437 -8.127341 -7.049134 2.9854467 -4.4225297 -2.8405695 4.32313 3.6581788 9.366022 6.1256285 -1.279732 6.3630486 0.76302564 6.290385 -11.3760195 7.3073645 3.7153885 -2.237416 6.3895473 1.6037734 -1.1190674 -8.892331 2.2208788 6.1191697 0.61837333 -0.35233858 -0.8883129 10.622944 8.960088 -2.1262228 0.9390966 0.63070166 3.4220781 5.102487 -14.756394 -6.1788836 3.869978 -4.7860627 -2.5534708 -4.385876 -2.5962 -9.457572 4.1656113 4.4011073 -4.399823 -1.4103326 6.3022656 8.474286 -5.6758184 -4.7848334 5.2727485 -0.04102064 -4.5053706 2.5125034 2.5005457 3.039589 8.1787615 -5.6136217 -1.0324467 0.99854344 10.023994 -0.51134694 3.6954238 -3.5421169 -0.5223503 4.3822875 4.5862203 -1.983633 0.24145019 1.205023 0.046618596 -8.113754 -2.8138933 1.3115529 -1.2205774 -9.516757 3.082316 -2.4629612 0.29595944 4.8314734 5.8602505 2.9667504 -3.1696815 5.332299 3.1498888 8.352783 -3.8097224 4.3887978 3.7923021 4.417863 0.40042737 1.2215269 3.5173004 -2.1192074 -0.74574745 3.8052206 -5.8034515 5.5099893 -1.3354751 -1.72443 5.414941 3.6596005 -3.4111602 4.539087 -2.506459 1.6230092 -2.226027 1.7869438 -0.7055744 3.4074814 1.9834726 -6.050455 0.1912116 -4.324901 2.326703 0.25237292 0.8058256 2.600843 3.3479412 1.4055766 5.967793 1.8361106 -6.1949344 0.9491249 -3.2234483 -1.530353 -4.5995593 -4.308891 -8.971621 -3.1407964 0.4792579 -2.0270956 -2.1634974 -3.108573 3.490987 -2.3288856 2.4354918 -4.3992686 2.5818791 1.2279365 3.652317 0.73528504 0.29748285 1.2713103 -1.8297935 5.461783 -0.9457744 -1.3981526 -4.730621 -2.7076998 -4.054238 -7.57637 -0.44549772 -4.9857626 3.8392296 6.0618744 1.3780466 3.2256255 -1.446249 -1.4938024 -2.8893876 -0.2468813 5.2976303 -2.0849137 1.594289 0.9926508 7.2173195 2.296763 -1.666963 -9.833102 6.9544024 -3.0842676 1.7825515 2.3834598 0.6826817 -2.405545 2.1083977 5.145264 6.5306177 2.575248 2.9648418 4.1378226 2.1316023 -2.7218668 -5.2302356 1.3180614 2.1677933 1.8145106 3.808974 |
27,872 | Erythrosin B is an organic sodium salt that is the disodium salt of 2-(2,4,5,7-tetraiodo-6-oxido-3-oxo-8a,10a-dihydroxanthen-9-yl)benzoic acid. It has a role as a fluorescent dye. It contains an erythrosin(2-). | -1.633617 2.9466052 -0.8127763 -10.617817 -3.980354 -10.206172 -3.3980787 7.6166034 -1.7738307 0.14104506 8.041221 -8.482858 -2.476412 11.406543 6.8147736 -6.8005776 4.653193 0.521817 -15.508199 8.743996 -8.745726 -11.936733 -5.6179733 -7.1515355 3.38861 0.52336925 -0.45293477 6.656712 0.103068784 -5.123957 0.14279176 -3.3937347 4.802003 1.1562918 1.5790656 7.4401045 1.683495 3.2384753 1.5201123 2.466857 -4.3644667 -3.8193822 -3.5905092 -8.548948 7.544026 3.7605689 11.647445 -6.4665117 -3.8778205 6.308432 12.859681 2.1843653 4.5746536 12.497753 -1.349352 3.1366847 -2.0158367 -4.880849 -5.880583 -0.47106707 1.0713198 -2.3715951 -2.9213717 -2.9000025 -3.921492 7.616378 3.9472625 2.021979 -5.358662 7.7153645 5.4791107 -4.243756 -8.152493 -5.021645 -8.927299 -5.8786774 -4.571938 7.5156054 14.211638 10.93703 -4.3909693 -5.198959 -1.4835958 -1.7525227 4.277192 -2.0359964 1.4479907 1.0895932 9.196752 1.4617147 -3.3479922 -5.5686855 -4.739228 0.7618912 -0.32684937 5.794715 4.5870643 1.3005813 -7.043737 3.4159257 4.4453692 -9.6885605 -10.041515 -5.3718004 2.197846 -2.328615 0.415151 -0.29371524 3.1699343 -1.9587429 -3.9744363 -1.5631957 -4.6407924 2.3783476 8.552072 -3.8324232 3.2416053 -0.04674799 4.6593523 9.970679 8.606916 -4.934386 -7.9716587 -1.7927588 8.851746 -6.6399455 6.0019507 5.737527 -4.8057404 -0.4635736 9.736142 1.672714 -15.803703 6.510145 15.849355 9.312822 -1.9928236 -11.6289835 7.467009 9.581864 -5.197414 -3.5566459 -5.8377233 6.1082735 14.798635 -12.404367 -0.544225 4.0856814 -5.0128946 -1.223848 8.804844 -5.2644467 -19.536337 2.8705962 -2.647261 -1.64513 12.903996 -1.310776 -6.658031 -6.921958 -1.0961273 1.216034 -5.772786 -4.164683 12.30261 -9.758351 14.751814 5.7926545 -2.8220544 -3.3693264 1.197179 1.1998835 10.974557 -6.428156 2.3438535 -2.023996 9.108736 0.37912333 -5.836102 1.8838836 8.462606 -2.466546 -7.709319 -2.1027985 0.12939149 -3.660161 -9.42694 13.225372 0.72200423 -1.0426029 5.852432 -0.3152232 -0.276679 1.4839436 -12.5223255 -6.605755 3.4699483 -3.1766853 -2.5759573 -2.034807 -1.5690451 -16.568092 3.3483286 5.763402 -4.465893 -1.607119 0.3217625 -1.388058 5.497205 2.954758 -3.4255974 12.574424 3.2499676 9.168156 9.233242 -2.0278192 -5.33467 7.298767 -1.6563932 -0.26804546 4.511165 -6.409914 -9.745177 1.6973964 -9.186749 -2.916022 14.2761345 -5.376405 6.738117 -7.813706 4.177344 12.839322 3.138868 -2.23922 -1.0553364 -3.5940077 -4.091707 -0.2016676 0.36637262 -0.18104318 3.2451458 -9.742767 -10.807725 -1.9758688 8.10963 -2.242629 8.007362 2.5761845 -8.418329 2.230548 1.688053 10.449259 10.093541 0.74288833 -10.304314 -3.8599727 6.2365456 -10.068664 11.772377 -8.819864 -1.7086159 -7.623287 1.9334588 3.6352422 -6.4646573 1.3745283 2.6806817 3.9865458 5.350275 4.6837144 10.589933 -1.2409664 3.7126346 16.377035 15.472906 -4.1335998 6.159728 4.767336 0.121981874 -0.6481924 -11.900755 -8.305505 -11.834329 7.27324 9.985223 -5.897475 5.702285 2.0904062 7.573535 1.6406415 7.1933537 -1.5314548 9.319716 -7.51692 3.3365571 -7.9269357 2.3027527 3.127387 8.944344 6.3278184 |
135,460,966 | Guanosine 2'-monophosphate is a purine ribonucleoside 2'-monophosphate having guanine as the nucleobase. It has a role as an EC 3.1.27.3 (ribonuclease T1) inhibitor. It is a conjugate acid of a guanosine 2'-monophosphate(2-). | 0.170663 10.34509 -0.43167958 0.027720675 2.7507818 -13.814464 -2.5959172 6.6152787 7.964868 3.6196404 4.571769 -9.523504 -4.05511 11.856931 2.5439436 -2.200639 3.3297243 -2.1417224 -19.314512 7.9843645 -7.6624355 -8.140366 -11.375479 -3.955664 -7.4354663 0.08709026 -1.7518078 5.69408 0.36413577 -5.53726 1.8991497 1.3385202 3.6379879 5.347893 11.734655 1.5633237 0.12217705 6.082538 2.1036687 -4.188032 -4.511538 2.07169 -3.1025572 -2.922036 -6.349527 0.095782235 2.271779 2.4310672 1.1255803 5.8703895 7.954811 -2.811283 4.736571 4.860576 6.7661905 -2.9404955 -1.0735124 -1.816681 -5.8788233 -4.8839912 0.71256006 -2.991276 4.31874 4.87728 -4.924464 0.5420405 0.95456386 4.217032 0.5141848 0.5440762 0.7597809 2.0655658 -8.777854 1.1769829 -1.1053421 0.023035198 -8.5258875 8.487643 3.0112827 4.01482 -2.5968475 -6.2975087 1.0098823 4.3302965 -1.088447 0.009467289 8.074798 3.244787 5.963713 -6.409062 -2.483948 -2.4742503 1.8203003 -0.55068386 -3.1460152 -0.8446105 5.1009097 -0.592005 0.14364365 -0.71069026 2.7162752 1.0350661 -9.934534 -0.17429435 5.476502 -1.4108361 4.003939 1.199287 1.991981 6.725165 -6.719603 -0.9544467 -1.3857945 -2.8510098 11.112035 -4.0811596 -0.00030834973 0.7877194 8.952003 7.104038 8.547968 -0.2863126 -15.897273 -1.2390959 6.7172575 -8.068025 14.616076 4.972941 -3.2241318 8.223793 3.7043896 2.4269168 -10.144489 9.835868 17.332829 2.278119 6.294945 -1.1799368 11.622905 11.076739 0.04852593 -3.1239276 3.3683822 7.2056336 14.078532 -4.0663376 -4.692427 13.409298 -11.569939 1.3074756 9.661336 1.52633 -15.935707 -0.16656432 -2.7339904 2.8732224 13.599651 7.463721 9.672669 -6.479632 -4.932888 -0.62322223 -12.872226 -3.3277607 3.4459214 -7.7305336 19.358189 4.711088 -4.7992578 -2.1866531 3.1216412 1.2414904 8.979963 -6.107277 1.8836308 -1.8459712 7.5517616 2.0587852 4.066285 3.4619896 -3.2195194 -0.48388803 -1.8036318 -3.2176738 7.8625956 -4.0144696 0.2564924 -2.8737097 1.2917508 -5.008391 10.021274 1.9684628 0.8570672 -0.83900225 -4.118824 4.6826262 -0.3170006 -3.9540873 -2.4803474 -1.1646509 0.7321056 -5.384586 6.1242037 7.716865 4.1989 3.4877338 1.0442718 -4.4265647 5.6609716 6.4288383 3.2180586 3.9702737 -1.3956044 5.5625873 0.72726524 6.769869 1.7415125 5.1712003 1.5637672 -3.562473 -2.7976413 -12.784393 -3.3686526 2.8290722 -5.708534 -7.9271317 -2.5975199 -4.3100147 3.2848017 -3.8435593 -1.6637998 4.7818785 -0.38236153 1.1369555 -3.039536 0.028008701 8.025972 -0.8585042 -1.5900418 -2.6615205 1.1828328 -5.755507 -4.161719 -1.0586402 4.994975 -0.8850637 1.1595235 -3.8536406 -0.07204757 -1.8472501 5.6188936 3.515783 1.513942 2.1486018 1.3879659 6.087432 -0.8019537 -12.199498 -3.3752964 -0.9524286 -4.330108 -3.9970655 -1.9006488 3.2488427 -0.31026882 -2.425872 3.0825064 1.5379041 1.5460079 -0.46819192 1.326192 4.5906415 3.3329887 -2.5511246 11.347999 4.1349435 2.7626731 -5.9965715 0.3950803 1.4701017 2.1820722 -5.476738 -1.6925948 0.38551432 4.3911715 -7.9028187 -1.6597977 -3.9729204 3.999012 -3.1705625 1.5850267 -3.4137225 9.506815 -3.5289052 0.95991695 -6.779425 -2.4628134 1.0718824 0.980075 2.7609932 |
27,503 | Disodium cromoglycate is an organic sodium salt that is the disodium salt of cromoglycic acid. It has a role as an anti-asthmatic drug and a drug allergen. It contains a cromoglycate(2-). | -1.8009741 7.486183 -0.38104928 -5.2046065 -2.6354103 -11.423607 -10.460961 6.653001 -0.825062 2.826158 11.097469 -9.616163 -2.0539665 9.573828 6.1087937 -6.8789783 3.8817174 0.95045954 -17.464834 6.8667912 -9.091382 -7.3632646 -2.3814049 -9.964565 0.018406957 -0.39642796 -1.4853206 9.471789 -5.0635967 -9.089 -2.009388 -5.839355 4.1112995 5.464588 2.9896631 8.00301 2.607019 6.008907 1.5713192 3.3672447 -4.8382244 2.597153 -1.7009892 -7.7379656 0.9612849 -1.0789764 10.302464 -4.9377627 -2.3568866 6.3670254 15.367249 0.61264306 5.9959574 7.795108 1.4681728 -0.33039206 -4.1000395 -7.807591 -6.999526 -0.4036337 -0.32810834 -4.598224 -2.7661784 1.9716897 -1.70919 2.6649628 3.903267 1.4328637 1.2125154 5.284273 4.3795934 0.43855688 -4.951254 0.82811904 -7.622706 -3.0967214 -10.098803 10.574261 8.967549 11.742824 -1.0745872 -9.019276 2.177909 1.2084213 0.9559324 -3.7013705 -0.5939565 3.1084476 11.442845 -2.7488554 -2.9513917 -7.958226 -1.835601 0.4514806 0.88962525 2.0572543 3.0147126 -1.4369324 -5.8880053 -0.16119806 -1.3862526 -8.482916 -9.249202 -4.8933716 3.2498229 0.2657243 0.33166927 -6.66167 2.417489 0.9868416 -5.073482 -2.96032 -6.793024 -0.21299271 11.470262 -2.8575149 0.82897586 -1.3566966 4.993675 8.675772 8.776961 -3.1700854 -8.636893 -5.824961 9.944572 -11.165069 10.700787 11.014825 -4.1790724 2.2569692 7.9177074 2.3799756 -10.612842 6.3579764 13.915647 6.1855755 -1.903362 -6.334636 5.7835417 9.127775 -3.6279502 -6.539447 -1.9354879 9.7241745 17.612358 -8.837906 0.98122823 4.7458386 -5.361757 -1.6821553 11.247276 -3.7385902 -17.789835 0.5717467 -3.5290313 1.1560415 8.945427 1.210551 2.8594122 -8.998027 -6.888963 0.8946244 -4.751838 -5.6310415 14.806328 -8.519074 15.958197 6.928289 -8.01132 -2.123077 1.7713408 2.3177207 9.118034 -3.6256123 3.3787758 -1.4066283 9.232135 3.7641873 -4.584963 -1.1031698 8.47854 -1.4295692 -11.910824 -1.9332043 1.9471213 -1.5468788 -9.622844 7.428606 2.0846765 2.8851156 8.652419 0.4259845 -0.4523173 1.4597771 -9.754954 -1.8095045 4.666683 0.010469496 -3.0829644 -3.0545135 -4.0776367 -10.748161 0.53110564 9.341661 -1.014681 -0.8842243 1.4588253 -3.7258983 6.9990325 5.299801 -4.6923523 6.1770544 2.116196 1.5794817 6.971793 2.6407275 -4.4078155 5.165565 -0.021245182 -3.8983114 3.3519292 -10.10941 -9.701037 -2.6752553 -12.896023 -2.666926 11.145167 -3.0774326 0.5900891 -5.226057 3.7982278 14.6419325 1.530844 -3.3233852 -2.8773406 -2.8770394 1.5468554 0.34113038 -1.8067398 -2.6394994 4.548563 -9.335668 -7.980148 -2.9225821 5.3115196 -3.9179485 6.4553704 3.126277 -6.913997 3.8576417 5.546702 8.7192135 7.5252233 -0.7155967 -7.7478857 -0.95984256 6.473245 -9.3186245 2.9367676 -10.5806465 2.4233356 -6.447419 -3.2690792 5.005648 -8.287469 -0.9814686 -5.1452804 1.1915907 4.095294 5.2705064 7.217403 -2.986693 3.6999774 14.836596 16.99304 -0.25897557 7.2261 3.9220715 0.3621254 -1.2697268 -10.393287 -9.697947 -7.8111916 7.187639 10.327527 -4.0496345 4.570318 -0.4082576 9.920649 1.4651134 7.025008 2.1117773 12.919777 -6.1902757 4.9141393 -6.5547295 -0.4002725 -0.6600812 5.0905223 7.102501 |
102,515,501 | 17-(4-hydroxyphenyl)heptadecanoyl-AMP(1-) is an organophosphate oxoanion obtained by deprotonation of the phosphate OH group of 17-(4-hydroxyphenyl)heptadecanoyl-AMP; the major species at pH 7.3. It is a conjugate base of a 17-(4-hydroxyphenyl)heptadecanoyl-AMP. | 2.9957588 13.818602 2.6801567 -8.704169 7.4530597 -20.429098 -8.606344 13.842772 1.6135821 8.160123 10.184172 -18.33529 -1.5754741 8.756834 4.7446895 -6.372082 1.5517715 4.144223 -26.223127 5.943116 -13.718256 -10.440831 -11.12715 -17.218119 -8.282716 7.8766046 -2.3488965 14.912345 -6.116444 -11.682825 2.0502105 -2.7840803 3.5072465 8.228439 14.877831 5.4311347 -2.8761382 19.00926 1.3862773 2.7070036 -10.136036 -4.8686986 -1.0048989 -5.5114875 -14.725106 -2.0010867 3.48315 2.6168022 -1.0641388 11.594739 15.869887 0.92539275 10.246206 9.510477 10.007619 -8.880647 -2.2465694 -6.12701 -5.634529 -6.3300304 -2.2825856 -12.467933 2.4448545 11.934584 0.88730085 0.75681084 -0.36103326 0.6246716 3.3249156 0.73857653 0.2066566 0.16098595 -10.587744 8.119449 -3.52256 -0.42408714 -10.918685 13.443706 5.3413725 6.8809876 -6.5417824 -8.044393 1.3588274 7.9965053 0.66789114 0.38288382 11.614851 4.6262407 16.711073 -11.945155 0.053478815 0.4025356 6.7101855 -2.275218 -2.321472 -2.6614568 7.2463074 -1.2147326 1.1784952 4.9531307 6.426049 3.7238624 -14.123754 -1.0568379 -1.8589461 3.8694398 6.153537 -2.3171074 6.9047275 14.861725 -10.685049 4.0148253 -9.749962 -4.4818053 14.392077 -4.471123 1.8650537 2.8829913 14.93017 15.161821 18.86518 1.1487404 -22.67386 -1.6648691 13.399402 -23.511847 21.460894 16.553257 -0.13371862 12.573014 13.362537 -3.1872659 -13.303263 12.229553 22.957773 2.1129284 7.416222 -0.96405184 21.680038 9.791679 -5.2947736 -1.1747009 3.8628817 11.270576 25.169783 -19.94346 -7.6074452 21.932503 -20.823296 3.3288312 16.481333 -1.5941206 -22.02572 1.6230257 -8.6600485 6.900006 16.873766 16.818123 21.237486 -7.774197 -12.648738 1.0985503 -16.148026 -10.952011 11.517531 -7.124893 26.262917 13.606275 -8.475758 2.8898761 6.464725 6.652903 9.70999 -5.0433726 1.2826694 -4.1158705 17.818838 3.0438707 -8.699965 -7.893219 2.5475838 0.5870732 -7.816762 -4.754655 14.522655 1.5113416 -4.7183766 -1.6449184 3.078597 3.959709 15.6478615 10.462096 -3.1444442 -1.5234627 -7.716637 2.4224293 -0.7844358 1.8657429 2.615261 -0.83402765 -6.5672545 -9.696491 8.647559 11.717612 5.034028 -4.586419 1.9565271 -4.804521 8.867646 8.529502 -2.391694 4.452247 4.409092 -1.2283995 -0.16065624 6.5581503 -5.5860143 4.834094 10.106 -7.6200366 -2.6294172 -11.604938 -11.517513 4.5930867 -22.617714 -4.5104756 -2.769211 -4.9592056 -2.3181581 0.71008635 -0.36997324 10.578216 -4.309325 -5.21947 -2.3189538 2.684505 16.443144 -0.06854947 -3.8497267 -1.4375228 0.5856468 -10.0443 -2.5924044 -3.3759925 7.7558 1.1221448 4.920753 -6.2013226 -5.269667 4.077927 9.460487 5.7955575 2.3949082 1.0513848 0.30216438 5.0373907 4.267634 -20.116991 -9.864732 -8.854534 -3.0435765 -9.018026 -1.4999801 0.7383157 2.8339977 -3.932191 0.2173069 -2.7507427 6.660562 -0.010908663 -3.6737947 1.1944652 6.656583 3.8700328 16.367722 9.8459215 0.65803605 -7.5799913 5.6808634 -0.31300458 -3.559665 -10.304024 -6.3016424 -0.66829467 11.819061 -5.5979743 2.8913558 -6.7233534 9.804767 0.46041757 11.787407 2.2533307 13.505474 -3.5629413 5.7548566 -12.836257 4.262379 0.0659543 4.2516603 8.365059 |
16,738,682 | UDP-N-acetyl-2-amino-2-deoxy-D-glucuronic acid is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-). | -0.9494934 13.081332 0.37622803 0.94890153 1.6191738 -24.15055 2.8880956 6.540338 13.678294 3.734726 3.0149226 -8.0142 -6.8765316 10.628454 2.7763777 -3.0755093 6.0237756 -4.1158094 -25.60978 14.297312 -10.144835 -15.382483 -13.626408 -6.471987 -9.747127 0.61702216 0.7820103 8.893013 -1.7958937 -8.709511 -0.30070236 -0.23493993 5.6336493 10.438231 17.359745 3.7567825 0.79776 9.365522 1.422248 -1.5581127 -9.164974 8.267203 -2.5124838 -4.0612507 -9.559826 0.30347285 2.7715206 4.1715646 -1.1881075 12.998478 13.552707 -3.4382343 8.030149 6.1152763 14.728645 -3.2726882 -4.3360577 2.302079 -7.5473886 -4.4232893 4.3391447 -5.603122 5.6152344 8.227034 -8.912168 3.1515393 4.3729367 5.058669 4.129199 -4.2804933 3.80874 6.705924 -15.415612 5.221498 -0.9827237 -4.551926 -19.209114 12.125339 2.5381186 5.8005834 -8.236371 -11.593231 -2.6806898 4.2608337 1.4793191 -3.8705308 10.954134 5.2660723 9.448115 -6.3696227 -3.065202 -2.403298 2.7479157 5.554358 -5.890356 -1.6404053 11.738721 -1.1919398 2.1563578 -3.6582649 8.027405 2.0893183 -16.3134 -2.2598665 7.370342 0.4700448 0.49713063 -2.1060376 2.2369287 11.257889 -10.944999 -1.0696046 -1.3595823 -1.3287764 15.5219755 -7.1153545 -1.5751895 2.9740496 11.878266 8.939426 10.944299 0.82817847 -18.54501 -4.4087586 9.522634 -18.067846 22.020287 11.667757 -7.8709455 13.677401 4.236401 5.758879 -16.925537 16.998556 26.785261 2.7370582 9.707503 -0.31128442 19.660814 17.031542 -1.8458471 -3.2878487 2.971875 8.044616 25.567593 -10.25205 -5.9948554 20.973299 -14.499655 2.159631 12.636153 2.7131064 -19.157845 1.4234283 -0.34947094 6.191473 20.430477 11.678945 18.303068 -8.469339 -16.250599 0.8900554 -17.724686 -2.6098795 5.4801164 -9.017039 31.548864 8.682382 -14.11106 -3.1947215 8.904952 10.257058 11.884302 -3.9763224 -1.8511198 -2.96806 18.732489 10.840166 1.0889777 3.0921438 -6.6999984 0.21592501 -10.8970585 -0.77658147 6.1767025 -3.97162 0.89261794 -6.7479343 2.254643 -4.809951 12.520396 6.3443108 6.1160107 1.5826137 -2.9703274 8.25542 5.5755653 -2.0727022 -3.7667966 -0.041672 -5.512506 -6.4689956 7.9333205 14.867677 6.966993 4.284617 1.5484793 -2.311551 5.2372804 10.395117 4.521958 0.002352327 -5.625927 2.014422 -1.3749136 8.17483 -2.8514135 3.1472926 7.220452 -4.5448084 -4.7375 -7.88921 -5.756724 6.736287 -6.673171 -10.799726 -8.72293 1.1570363 2.8024912 -0.56039464 0.5513208 7.017178 0.07377884 2.2992609 -4.8705115 -0.5262984 11.469984 -1.7012008 -10.514473 -6.4276505 0.49406177 -4.1835966 -5.2396603 -2.9148371 8.488002 -2.0845208 2.661906 -6.3450665 -2.950931 -2.970578 8.594771 5.6229515 -1.564074 4.7622085 3.1150718 10.762092 0.39903712 -16.763773 -5.4014807 2.6778982 -5.8837442 -5.0989237 -1.7083272 0.16835208 0.6464261 -4.589828 6.3140755 3.3724236 7.021621 -2.7477052 1.8929703 2.9154768 5.462193 -1.7079933 16.732092 12.366368 -1.0724819 -9.699289 2.8590384 5.7767086 0.47009945 -6.6568155 -2.2590945 0.6860802 8.4131975 -11.869612 -3.7603936 -6.0894666 10.618155 0.91771376 5.66409 -9.428206 17.738539 -6.001339 2.3202171 -13.904112 -5.4954886 -2.3051043 7.727495 6.4460797 |
9,546,802 | 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and palmitoyl respectively. It derives from an oleic acid and a hexadecanoic acid. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine zwitterion. | 6.1721506 12.436441 4.05747 -11.767854 4.9921713 -11.395748 -6.0888777 11.818362 -7.8621473 7.543158 12.053756 -13.634477 3.0188196 -5.080315 -3.5142875 -7.261337 0.5068 11.543658 -19.902485 0.66260225 -9.832819 -6.431041 -0.9172036 -22.601336 -6.823262 12.316109 -0.3255039 17.607868 -11.814921 -11.262363 1.665127 -8.459249 -2.758376 11.173605 15.612812 9.985713 -8.223617 25.919575 -3.5525215 10.982358 -4.866721 -14.175477 -3.1689792 -7.478807 -20.59216 0.1770911 -3.4341824 6.8636785 -1.7430527 11.309259 14.794493 6.355966 11.069679 10.494423 9.849577 -14.429086 2.7195826 -3.4312441 -1.692781 -8.384061 -3.710861 -19.046408 4.3465395 24.481083 9.07445 2.0270545 0.5101011 -3.4262116 9.945473 -2.3200612 0.37242892 -0.56355894 -12.105793 11.715416 -4.450257 2.1813283 -5.8981123 13.393502 4.0325503 4.975473 -12.702463 -3.3188548 0.12864318 12.804223 3.1379757 -0.4635262 8.044944 7.825578 24.519732 -12.9087925 3.7022357 10.96553 11.417392 -2.1681824 -1.8694625 -2.3677192 6.6741276 -2.850052 12.679918 13.169391 11.787245 9.925291 -9.922691 -1.9309646 -17.387165 7.650766 4.961647 -0.4448642 7.057536 19.287527 -9.74556 7.6848426 -17.05364 -2.5230093 3.869825 0.24348792 -5.162278 6.1989 11.957536 16.226847 22.511492 6.0617433 -14.379664 -0.91860396 8.821284 -30.117167 17.452875 22.108028 2.2748277 15.885629 22.191917 -12.419303 -8.927575 11.247293 16.759035 -4.4178934 8.75978 6.664577 26.693466 3.3988032 -11.721661 1.3808757 -0.5530085 9.342362 22.38341 -29.56973 -9.058334 24.343313 -18.800138 3.561036 7.8515835 1.668054 -14.516145 4.443908 -10.395885 8.88839 13.785542 22.356747 29.860699 -3.8179755 -21.304152 3.8368857 -13.963701 -13.522961 14.886165 -0.25391483 14.667498 17.728313 -11.580548 13.515903 10.538289 17.210358 -1.2865988 1.3105887 -5.071314 -2.9429162 28.30226 9.978097 -20.916317 -22.789902 2.128565 2.5920832 -9.166039 1.5024111 14.782892 9.366835 -2.2067206 0.77116716 9.759051 14.7075815 5.543811 25.870768 -3.0256526 -2.232022 -1.5555339 3.3419871 4.004395 12.4775915 7.3586407 3.1903913 -15.500263 -2.88622 8.397348 8.503335 5.1507263 -11.490639 1.1340699 0.67775345 0.8398255 4.220544 -8.8668165 -1.8473322 8.915833 -17.067743 -0.17118606 -0.4804495 -11.524543 -3.2340565 19.3445 -5.2600274 -7.4464197 10.871803 -10.911366 10.417941 -34.5357 2.703772 -11.456513 0.9538238 -11.23288 11.869968 2.5592654 6.2552867 -10.96599 -10.026493 1.9110277 2.6886997 24.584564 -0.87551177 -9.512766 -0.13141078 -0.93664193 -3.5860593 6.687806 -5.365864 7.5541744 4.6484447 3.701877 -4.505961 -5.745134 15.003589 12.03376 -1.8547199 -1.5897102 1.7462192 3.6520772 -4.5588636 11.235391 -17.58211 -11.868398 -7.3351946 4.504087 -11.1351 -1.0831105 -9.187905 14.190363 -1.6503931 2.211703 -10.491133 13.717396 -7.4496 -10.0204525 -4.810294 5.4095917 1.4890758 5.074586 24.011103 -8.162116 -12.508127 13.093235 -6.071459 -7.1846128 -3.467856 -8.079526 -4.929828 17.00317 5.86816 4.684185 -5.406274 11.8911085 8.581169 16.077442 3.0534964 12.553162 -2.2216988 9.197542 -13.396569 7.4692135 0.61852187 6.9667497 11.184733 |
25,108,320 | Androst-5-ene-3beta,7alpha,17beta-triol is a 3beta-hydroxy steroid that is beta-hydroxyandrost-5-ene carrying two additional hydroxy groups at positions 7alpha and 17beta. It is a triol, a 17beta-hydroxy steroid, a 7alpha-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. | 5.393834 4.4562826 -1.5635843 -1.0640745 -2.7853673 -7.489156 -5.4097524 -1.3242303 3.7452812 8.249557 4.4970903 -5.007375 -2.7511573 10.341483 3.314888 1.9160007 10.364729 -3.1066327 -8.596066 6.8719783 -5.930597 -8.698274 -7.5589027 -0.45542285 -7.9680614 3.013959 0.7974931 12.230026 0.26853174 -5.3662305 1.376302 2.7875817 -0.63159376 4.9731736 10.401887 -0.6685716 -1.4322064 4.5517435 -4.4682703 0.53730965 -6.869818 2.3102736 10.559126 -0.02620554 0.6671296 -2.7740033 3.066836 -2.0473018 -2.6787221 6.3380575 5.2296586 -4.17461 6.2056656 -2.6341555 3.5476406 6.7865024 -0.4872105 6.8968515 -1.7266791 0.53922933 7.0687833 -7.1928024 -3.7302573 8.311798 -4.0601087 -2.9845552 0.9348484 5.7072616 0.5296456 -4.5144343 -4.237898 2.4472625 -4.890797 -0.20337415 4.875543 -6.862195 -3.0735476 8.61675 3.7099447 3.7749696 -2.487753 -2.2977846 -1.5806191 7.1563125 2.542817 -6.7884836 5.918303 -3.8401046 10.298912 -4.3890915 4.947127 -1.975931 -3.5131636 2.5179362 -1.8181043 3.7635062 -1.1062692 1.5957172 -4.3059087 -2.202822 1.3018427 -8.642761 -8.924845 1.6161675 7.715132 3.5168579 -6.5467186 -6.178175 -5.5955772 5.98503 -7.84209 3.9077315 7.1683307 -0.49970376 7.892047 -7.087562 -0.26307493 0.0741578 5.8553095 6.7708297 3.9862826 2.7091572 -4.2168336 -3.3718793 7.69801 -9.564488 8.841343 4.1046977 -6.112595 7.584427 2.5372932 3.5965447 -8.6968 2.671165 9.585639 3.3652472 5.6905932 2.417439 7.2604337 7.867647 -6.5006475 1.0747842 1.7975526 3.6138349 2.2122467 -3.210919 -6.067225 5.364172 -4.495775 1.3073999 -0.9280992 -2.1133199 -5.4252567 2.3344593 4.3673534 -1.3156714 7.427219 3.694814 6.8333535 -3.4664414 -7.391932 1.7235596 -6.8967247 -2.2036605 -10.422291 -2.0654957 9.924738 1.1383766 -5.234556 -2.970636 0.10765439 4.0923567 2.3032598 1.7532505 -2.2506769 -2.0680673 -0.16665703 8.525337 -1.6289469 4.173161 -3.5074978 5.6017637 -7.955616 -1.0687213 4.680364 -1.4135242 -1.3083022 -1.7385792 2.466329 2.8548563 7.5267754 5.42687 4.7571087 -4.5871496 2.1978672 3.1295538 6.2946067 -0.6470919 2.3214085 4.02025 4.764409 -0.42394474 5.7734714 6.259242 5.4637847 5.4721546 2.5077653 -0.7566353 1.4926987 5.9080706 0.50588864 -0.6721498 -5.326137 -5.075254 0.77540684 3.6233878 0.7298555 -3.5671136 -0.67415255 -1.4023681 4.3784986 -6.8682365 -2.873115 1.4292746 2.1612835 -8.611809 -4.7651777 0.67951405 0.640663 5.0882645 0.019409508 -0.8332072 5.6493397 0.38826492 0.3475986 2.7341688 4.0956345 1.3661414 -1.8431823 -7.931514 -6.744272 -2.7524931 -4.7731333 2.467173 -3.7639313 -0.14503947 -0.63113594 4.6958795 -1.6002128 -5.835923 1.9932952 1.9678437 -3.697648 3.8898067 1.4107175 7.6721554 4.875319 -5.058168 0.55548525 3.3829699 -7.3277955 2.298083 -3.5082564 -0.6373515 -5.751905 -5.316293 1.8635132 -2.4273126 4.76169 -0.320252 -1.4556227 -0.84988713 -4.521954 5.975568 7.5331125 0.09920817 -2.238721 -2.5715346 -1.3847961 -5.540821 -7.3406997 -3.5249631 2.054306 0.7922962 0.4637509 -8.244464 -11.14285 -1.947355 9.387264 4.687343 0.54249096 -3.036719 12.385047 0.88282555 -3.4030895 -10.528487 2.0707533 -3.719202 2.7174613 5.0156155 |
4,806 | Phthalylsulfathiazole is a sulfonamide incorporating 2-carboxybenzamido and 1,3-thiazol-2-yl moieties that is a broad-spectrum antibiotic indicated in the treatment of dysentery, colitis, gastroenteritis and intestinal surgery. It is a sulfonamide, a member of 1,3-thiazoles, a dicarboxylic acid monoamide and a sulfonamide antibiotic. It derives from a phthalic acid. | -2.2028983 7.737178 -4.976803 -5.831083 3.3682625 -9.596233 -7.3459544 6.3453636 -4.9089694 2.8854995 5.329734 -5.7610297 1.3143835 4.9735093 5.242056 -4.052133 1.1703705 1.2673411 -9.713502 6.6078563 -7.522613 -3.3508444 -0.5995912 -8.802567 0.85437655 -2.4072092 0.64834845 5.9558754 -4.9044237 -6.634569 -2.0097954 -0.9150039 2.9941466 6.447523 -0.9910499 8.683653 4.125498 3.8257272 -0.02488453 1.8038687 -3.637143 4.0642705 3.417148 -1.3088481 -5.766859 -2.557207 10.398506 -5.7465906 -4.333837 4.0462403 8.512394 3.0755308 5.7577543 5.1584654 -1.9765698 -1.286958 -2.9231262 -4.0642853 -5.761423 -2.077352 2.154886 -0.8482453 1.346758 1.5366005 -6.429818 5.5375113 0.26436716 1.6909341 -1.9841164 3.9008121 2.1694088 3.6611202 -5.305683 -0.1835953 -5.419533 -0.82051915 -8.926798 5.211049 9.413526 10.858054 1.654749 -5.355477 1.7662299 3.0491326 -2.560596 -1.5725622 -1.4401853 -0.07810724 8.995515 -1.1072782 -4.353787 -7.8487053 -3.0858061 5.5385346 0.016324759 1.5467781 4.4822836 -3.6157568 -8.8481045 1.3590322 -4.5034738 -4.063096 -7.9666715 -2.984705 4.9902806 -0.94089913 -2.4621212 -6.5658383 1.4928774 3.7299385 -7.022022 -5.0425863 -5.7368283 -3.900734 4.602505 -3.074806 6.191539 4.6920342 -1.1553081 10.119367 3.7044985 -5.240028 -5.9261446 -3.3355012 10.996145 -5.70169 10.705868 5.1346903 0.73909104 2.862227 8.295412 1.036 -9.390853 6.353575 7.2650194 1.1919774 -2.8238773 -9.166797 2.9663615 7.4568276 -2.1463754 -1.4493301 -0.5834935 3.197585 12.319365 -9.197838 -4.091563 4.7015615 -9.057453 1.1725556 12.004295 -7.7956266 -8.85811 1.7121649 -0.6968227 -3.4104788 4.626187 -1.4170902 1.8768427 -9.516907 -1.1061319 -2.5958748 -9.14201 -0.3695695 5.451973 -6.6709843 12.840869 4.2757983 -5.2051196 -5.8530407 0.33285946 -4.0135264 10.005835 -0.6566126 4.637781 -3.6621993 6.914725 2.2813604 -6.6732035 -0.85362285 10.4136915 0.3906157 -4.878573 -0.49424076 5.1989117 3.0659494 -7.812689 3.8392174 -2.6988034 -0.5652499 12.764268 -2.367818 1.4807703 -2.5350957 -6.5560155 -5.6850615 4.142731 0.31615794 -1.2047789 -3.1919723 -0.9267168 -14.475653 2.8551357 6.3843236 -0.3626917 4.103583 2.9501703 -2.1984267 10.094616 6.3805385 -2.08374 9.633042 2.9026039 4.9118414 8.050995 3.6090238 -5.0368004 1.8108387 -1.9575762 -3.6444187 1.8819975 -8.365047 -11.376858 -2.7276196 -7.8009815 0.63202673 8.099822 -1.0994735 2.346171 -2.828577 -0.22059602 12.540585 0.2599062 -3.4217484 -1.8098366 2.7873998 -2.4099631 0.3007858 1.1137569 -0.3247629 1.4494795 -5.767622 -4.6650233 0.3356698 -1.7950305 -3.466407 7.8544235 -0.7882742 -6.253655 2.9576552 3.9277806 7.947103 6.296796 -2.091091 -9.189511 -0.11733632 6.1246486 -3.9673612 2.6740568 -7.8279133 -0.9598666 -4.099406 -4.9382854 5.1663156 -6.330562 -3.0096467 -1.3104298 4.809032 1.2955083 5.7367907 2.7942405 -0.13107815 4.4836707 11.448857 12.480812 -8.344634 3.088207 5.237175 0.27116767 0.14660451 -9.228683 -7.2196 -2.9729402 9.059014 5.809425 -4.5666795 7.3167725 -1.8351783 4.4414043 -3.271925 7.4960904 -1.8782402 6.7976227 -3.7627738 0.780854 -6.882964 1.2922977 3.1893046 2.6618621 4.41914 |
56,927,792 | Mycinamicin III(1+) is a mycinamicin cation that is the conjugate acid of mycinamicin III, obtained by protnation of the tertiary amino group. | -1.4289372 8.533391 -4.1894865 1.678122 -1.0932302 -19.965946 -7.7480683 -0.22433996 9.56955 13.46358 2.6668172 -5.3023305 -9.493211 21.511864 10.546175 -1.5599624 10.699509 -6.4005823 -33.68421 14.7309675 -10.172998 -23.73058 -13.925779 -1.1295897 -9.754336 4.271674 -3.5373433 14.020883 2.422754 -14.927632 3.882753 -5.631861 -1.1668415 13.503333 24.803907 -1.1760458 -5.624852 18.166775 -5.5003705 -5.328984 -12.335114 7.95296 5.814897 -6.130208 -2.513784 -9.770213 0.6735064 0.8433639 2.5695431 24.405287 12.75433 -10.235686 19.184042 -2.6784492 15.650361 3.903748 -8.256636 5.6486454 -9.166118 -0.81625247 8.006088 -7.521787 -2.9635873 16.63292 -5.85592 -2.8641589 5.0745196 10.915776 2.0469806 -9.101268 -3.596334 5.0031075 -17.43016 5.4652042 3.193604 -8.33944 -17.165789 16.754402 1.835687 11.124782 -12.537208 -3.7778845 2.9240215 8.469021 6.069324 -8.806477 12.066224 -6.244016 15.62593 -8.898192 -2.8687859 4.3831587 2.016156 0.66223365 -5.8183246 0.6451622 2.9746287 4.978036 3.493273 -9.310196 7.7608986 -9.480292 -16.001787 0.19354627 15.2807865 8.181787 1.0077932 -10.880877 -5.2032795 7.9675827 -12.003088 1.4523644 -1.8537025 -3.9280095 19.763334 -8.980994 1.6651423 4.6647115 13.408269 6.4397545 11.243959 3.6089761 -12.711399 -2.409888 13.122108 -30.48717 25.578856 6.0630713 -14.90208 14.2390785 9.03115 4.010982 -18.985914 18.883665 26.5931 8.562374 10.082462 2.7553678 12.605453 20.345749 -6.7315974 -2.0240288 -2.1370723 3.400869 19.965816 -3.0662487 -7.132353 17.112162 -18.352604 1.8063289 9.31955 -1.239425 -20.93775 5.222724 -4.9875126 1.2770365 21.359379 9.226553 18.79811 -9.786283 -19.73069 3.5605311 -11.616451 -1.5465583 8.127163 -3.0451038 29.006212 14.706861 -19.898664 -2.1936402 11.44324 18.307783 6.1262345 2.8660967 -2.6462512 -4.3533144 8.931023 12.722893 -2.1393495 1.8285246 -9.465898 6.6884317 -12.316867 -4.678977 3.4375925 -11.395169 -8.835674 -0.3597933 4.613505 0.78731984 8.098582 6.3469267 0.7776235 8.546611 4.315362 3.5738592 6.018335 0.3481339 3.0815904 9.319994 1.4450345 -8.558242 6.640516 18.219734 6.7548113 1.5992205 -1.2810755 -3.4666617 -0.14500384 7.2402782 1.926347 -0.7516117 -3.1722171 -10.554385 -4.824086 9.423618 0.7819581 2.5935786 -1.4850528 -11.06532 -1.0523702 -9.673937 -0.68208754 7.4832883 -7.9181056 -14.3115 -13.395528 -0.19407582 5.4636517 2.0435998 6.1969485 4.402418 8.888275 -3.0873113 -3.6026113 1.6845546 14.654102 -3.4728389 -15.332057 -13.009991 -6.950261 -3.1482742 -4.3798914 -0.11727214 2.8958197 -1.8299575 2.7324994 -5.37178 -5.5469556 -13.798032 8.334041 6.177222 -5.7735043 11.338618 9.913797 10.007559 6.8899755 -16.274406 -6.068364 3.051482 -11.958511 -0.45098168 -9.953127 -6.018363 -4.5694647 -4.594347 5.268283 -2.1582427 9.929319 3.3994813 1.7031703 -6.7417984 -0.41649914 -0.595696 15.191132 3.556557 0.4392165 -2.9824533 6.0339885 1.1202339 -8.689312 -7.3073435 0.9599272 10.043812 8.599869 -12.816054 -9.642408 -4.155718 14.9802065 6.383373 -3.4303179 -8.093809 24.864408 -4.1972604 0.3451301 -20.154049 1.865038 -5.524083 1.3355733 10.348851 |
5,364,508 | Ethyl (13Z)-docosenoate is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid. | 3.9489517 4.7949114 2.1238978 -7.6009264 1.0823653 -3.8389225 -4.107155 5.608825 -6.686088 5.049666 7.3209596 -8.092972 3.274696 -2.8533883 -1.8667603 -4.894955 0.42965683 6.959122 -9.682145 -0.8749701 -3.916593 -2.3038256 1.1377188 -13.121806 -3.2694597 7.0105567 0.26287508 9.89448 -6.7200246 -6.039258 1.1220483 -5.449564 -1.8570849 6.141605 8.666299 6.048765 -4.8361306 14.396554 -1.648821 7.485221 -1.4643973 -9.038632 -0.83880484 -3.0593288 -10.2212715 0.14489032 -2.7066112 3.4433694 -1.0894924 6.397381 7.8491096 4.1728983 6.355702 6.482018 4.2291193 -8.228829 1.0501262 -2.2272782 0.52348584 -3.1549642 -1.9685895 -11.503588 -0.3235556 14.307085 6.9751997 1.1955013 -0.7632951 -1.7957594 4.8983035 -2.9635167 -0.07743065 -2.923347 -5.173075 6.1730785 -1.992616 1.1749065 -1.5967398 7.4030495 2.1034567 1.3055373 -7.1011925 -0.8243216 0.8391856 8.428511 1.9619945 0.1125973 2.7923207 2.8219943 13.52208 -7.713345 3.0384836 7.4370155 7.2128606 -1.2846463 0.6491287 -1.4958106 2.1760721 -0.021245742 6.7930493 7.5257144 4.9517546 4.172645 -5.250869 -0.42454034 -10.50909 6.385772 2.4833782 0.34674728 3.9312663 10.078167 -4.728003 5.7854257 -9.971086 -2.3713617 0.076017365 0.26093578 -2.5996163 4.913841 6.7463074 9.969719 13.029838 3.1779516 -4.574238 -0.6265523 5.2273016 -17.21837 7.5393624 11.727737 1.5760853 8.3475685 12.873063 -8.2505865 -4.3798995 4.94498 7.6969223 -2.5797608 5.0146365 3.8328009 13.786103 1.0405041 -7.2434235 1.9106588 -0.28326663 4.464543 11.141913 -17.08657 -5.617298 11.192115 -9.346426 1.6479983 1.9741478 -0.25641328 -8.059207 3.3305914 -5.412419 3.8695712 5.3263593 11.289452 16.61141 -1.5345945 -12.1754055 3.2425678 -6.093038 -7.721674 8.539025 1.3634787 5.7820773 11.509641 -5.9952936 8.104335 5.0275984 9.654482 -1.9947591 2.5637758 -2.659361 -0.56728905 14.577019 5.342879 -12.943888 -12.664977 1.6135195 2.1660745 -4.925571 1.3986958 7.92749 4.7903614 -3.0018065 0.6344462 5.044524 9.286401 1.4149909 14.046838 -2.5968702 -0.96387434 0.56717837 1.6572 2.3760436 7.166118 5.896578 2.8000638 -6.8967676 -0.6619375 3.230366 3.3675776 1.5241874 -8.067233 1.0168924 0.025854193 0.5758144 0.99968636 -5.7254243 -0.20171154 6.864347 -10.957722 1.5846763 -1.8874311 -6.4936323 -3.461682 9.698053 -3.5150354 -3.9874084 7.7701907 -6.662288 5.3649306 -20.255255 3.74023 -5.8749433 0.06820874 -6.6622963 7.099971 1.7017183 2.0392647 -4.8954115 -6.085609 0.9827379 1.7685523 12.765947 -0.7267222 -4.891724 -0.46428645 -1.7753676 -2.7760482 4.174911 -2.2341106 1.906709 3.911485 3.1317215 -2.2497587 -4.5699487 9.536627 6.8297954 -1.4770594 -1.4340913 0.9703388 2.3320296 -3.9589465 7.105877 -7.4252687 -7.550252 -5.351548 2.2371025 -5.707928 -2.565159 -5.2775335 6.0087194 0.17010061 0.9488554 -6.9265194 8.347143 -2.8562853 -5.6891694 -4.90133 2.1181116 3.0324695 -0.10560323 12.189206 -4.267152 -3.7139752 8.821349 -5.212873 -6.6769166 0.08407789 -4.1284633 -1.8438731 9.013853 6.081014 2.7235627 -3.1354604 6.9747114 7.414491 8.732453 3.4549758 6.3686266 0.093638904 4.9103026 -6.3701167 6.302792 0.0024323314 3.1038067 5.5918956 |
64,715 | Mevastatin is a carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has a role as a fungal metabolite, an EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor, an antifungal agent, a Penicillium metabolite and an apoptosis inducer. It is a carboxylic ester, a statin (naturally occurring), a member of hexahydronaphthalenes, a member of 2-pyranones and a polyketide. | 5.8529596 7.349292 -3.7569501 -1.2714943 -2.181673 -6.668501 -7.9203496 2.1324363 1.1419859 8.236069 2.0503087 -5.8933153 -2.2715788 9.345714 2.1051495 0.047057465 5.8392506 -0.80723965 -10.85358 5.8449297 -6.697987 -10.745833 -7.4345155 -2.930543 -6.3186245 3.8042154 1.4119217 12.813036 -0.830854 -6.6449347 2.3496966 -3.5658717 -1.2349669 6.6903257 10.979363 -1.6853491 -2.2667217 5.977633 -4.4225183 -0.59075665 -4.3724756 4.118361 8.111243 -1.1255113 -3.2354672 -6.4464927 1.732725 -0.79582095 0.5020763 8.1518135 6.650203 -3.590894 6.779055 -0.1474078 3.8054752 2.168133 -0.8123095 1.7832487 -2.347431 -0.24771976 5.2917404 -6.7855883 -1.8507663 10.148647 -2.219067 -2.311344 2.8776278 6.244902 1.9609939 -2.944159 -2.8712945 4.49715 -7.051516 -0.69442743 3.3749094 -4.018833 -6.0992694 10.438982 3.0445144 5.716967 -4.871287 -1.5052946 2.357307 6.5149984 3.2481692 -6.936624 4.076446 -4.7506948 12.345848 -7.240608 1.4510257 1.344566 -0.31430262 0.36701962 -3.006139 3.4531262 -0.6130218 0.99990946 -2.4396071 -3.8526833 0.34578645 -6.6088223 -8.984836 -0.8704356 7.193868 2.7240524 -3.3550844 -5.852366 -3.4328876 6.7207146 -4.981713 -1.6294928 -1.1289016 -0.090160854 7.8217015 -4.1675053 2.1876047 2.8185725 7.158888 5.4638047 4.757937 0.77078855 -5.318202 -1.7118253 7.381088 -12.571006 13.340402 5.230193 -4.8394513 7.3503237 8.902872 2.540202 -10.240466 6.5757 12.639267 2.249342 3.8963335 4.1117015 5.4171753 8.575468 -2.6056151 -1.1881492 -2.6615791 4.0377054 6.194194 -4.97183 -3.8498623 5.9086995 -6.649087 2.263775 1.3787053 -1.2871661 -11.0576935 2.1175659 -0.7790727 -2.1245182 9.637733 6.074715 7.6443796 -5.6311555 -11.24696 0.9121501 -5.6573 -5.178363 -1.2068379 -2.8306713 11.46866 6.796427 -8.882821 -1.8182878 0.02906603 7.3704944 2.0445638 3.2681193 -3.052997 -1.8816912 2.1475623 9.672602 -2.3046706 -0.6249975 1.1276556 3.1780732 -7.774224 -1.6704423 4.8893485 -2.807131 -3.621115 0.3301974 3.423626 4.6536093 4.2784104 7.6484885 0.87146306 -0.12084757 0.012946039 1.9585847 5.0071597 2.3522527 2.0293083 5.721477 1.4560008 -6.210407 4.221055 8.857909 2.6451182 2.1249487 2.3661056 -3.006384 2.218259 4.6642485 2.4510908 -0.6382364 -0.036477298 -5.5662065 -0.31406635 4.344395 -0.792235 -4.11638 -0.8798084 -5.280344 2.7167835 -5.614499 -3.3712618 2.6840396 -6.9120975 -5.8585677 -6.1581683 0.9518427 -0.688909 2.6657383 4.4936943 1.2484505 4.3260117 -3.2452848 1.0056602 2.470047 7.903073 0.3263421 -2.7833738 -7.2129517 -4.6106453 -4.1192307 -3.6752267 0.83847296 0.2805475 -1.5089384 0.0912101 -0.021029305 -3.9255774 -6.865454 5.5092936 4.8263693 -2.8372376 4.0047803 2.1558113 4.3364434 6.6082196 -6.9494214 -3.1807208 -0.22362983 -3.9168534 -1.3218939 -5.240399 -1.7062212 -4.291535 -1.2360967 1.1499205 -3.9112635 5.2338905 2.1405234 -0.37299842 -2.6394813 -1.5113889 1.7464297 6.145932 -2.2522032 1.015641 -2.7552981 0.6887815 -3.796093 -8.613996 -2.8661072 -0.31188375 5.071208 5.009593 -6.9464445 -5.7206764 -2.5854135 7.2118874 2.7806687 0.52846277 -1.9952214 12.539476 -1.5202305 -2.400787 -12.948761 3.8734195 -4.9286556 -0.89681953 8.314012 |
91,852,439 | Beta-D-GlcpNAc-(1->6)-[beta-D-Galp-(1->3)]-beta-D-GalpNAc is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-galactopyranose in which the hydroxy groups at positions 3 and 6 have been converted into the corresponding beta-D-galactopyranosyl and 2-acetamido-2-deoxy-beta-D-glucopyransoyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc and a beta-D-GlcpNAc-(1->6)-beta-D-GalpNAc. | -4.6928186 8.24292 4.951091 -1.0270104 0.95037305 -25.710295 3.290841 -0.71751034 15.267638 6.1886377 -0.118370146 -6.435406 -11.174368 5.873306 5.945014 -3.2183235 6.5901814 -12.043472 -29.710714 14.079393 -7.2415104 -20.96893 -14.861174 -7.108636 -10.831356 2.7233598 4.6476097 7.8402786 1.9573524 -9.117698 3.1457472 -2.8386154 4.40521 11.748327 20.64858 1.6938369 -6.532922 13.184979 4.241075 0.9726503 -13.477572 6.2463927 -1.747571 1.6900243 -4.766746 -0.06054926 -0.7490671 9.131569 -1.8631827 27.145714 9.897187 -3.8151555 13.258517 2.8874362 20.387844 -0.16561712 -4.491347 13.217555 -4.131247 -3.3351834 6.8326225 -9.306682 2.706241 6.683885 -9.010473 1.0913 6.824828 4.848993 -0.9880476 -9.386859 1.920824 6.175839 -14.9815 5.0256047 -0.41976804 -8.214337 -22.514332 13.552943 -0.7560991 2.9460714 -13.526595 -10.23677 -7.753907 4.2065315 7.636138 -3.8649096 11.689438 3.5787802 11.065069 -4.002131 -2.2269523 0.2593909 0.1843182 6.6540594 -2.8681893 -5.1456795 12.459586 3.3455875 -0.46842194 -4.809343 12.631866 -0.8463036 -18.252756 -1.2476873 11.14783 4.295893 -2.6658487 1.6314206 2.5604692 7.715906 -10.279648 7.179822 3.602712 -2.3845255 18.530785 -12.549933 -5.0006514 7.7994413 13.0308 10.665716 11.458988 3.8714585 -14.208605 -5.1946664 9.307697 -24.484615 21.702557 11.28536 -15.6307 11.655938 0.51686853 7.325466 -17.454874 21.980648 27.16474 4.917986 6.0296226 -4.3062267 22.564718 17.800821 -9.411281 -0.45951325 4.353119 6.623247 28.845882 -11.615763 -9.922158 21.586452 -16.411932 2.2286973 10.782259 5.0077395 -13.379449 6.167173 0.8652122 6.4893003 23.662014 12.967476 26.37296 -6.119861 -24.79747 0.9802733 -12.26442 -1.7594887 7.8910594 -3.9789767 35.308453 10.86495 -15.087483 0.45407254 10.521082 14.630909 11.433042 -2.3744493 -3.9808812 0.21367176 19.143015 18.132933 -4.740933 -3.099499 -12.919258 2.5513096 -13.140028 0.9857014 1.8355093 -4.098965 2.9629598 -10.119673 4.3056984 -1.018239 9.966414 6.763448 3.9217236 7.773482 1.2320725 9.510914 2.824141 2.0464635 3.16949 2.908132 -0.45884222 -2.8872833 6.764842 17.16935 5.841367 -1.5654274 -1.6013873 0.55755115 -0.42157975 9.703331 2.9427316 -3.2681942 -8.905582 -4.437826 -6.1923113 11.613123 -4.0601277 -0.17612556 7.0028186 -7.1665664 -2.2045345 0.6950311 -2.7343926 12.698338 -5.7206407 -11.545229 -12.418643 4.771574 4.5945253 7.00527 -0.3837511 2.8886888 2.0749009 1.4594297 -2.772464 2.2800796 13.058891 -1.0934677 -17.87974 -8.193335 -3.5310333 -1.1660087 -0.86043686 -3.998816 10.6991205 2.5830023 2.302428 -9.108336 -3.9483774 -2.3382018 4.944559 4.8487206 -7.564681 7.5925956 7.461262 10.715636 0.7003164 -18.523008 -8.096585 4.2592764 -8.211239 -8.632861 2.7337298 -1.9070034 2.4380007 -4.925978 9.217413 7.846863 13.508066 -3.4537363 1.0806532 0.9825478 2.6527643 2.0713778 19.03929 18.12377 -2.5957992 -8.606209 10.026898 9.040581 -0.59857285 -2.69969 3.8636975 0.47560883 12.802336 -11.8573475 -6.8833356 -4.441912 15.486066 4.4717255 8.478093 -8.904356 23.012444 -2.501587 5.5327635 -20.646904 -3.609942 -4.278105 11.232223 5.818021 |
24,820,764 | (R)-fenpropimorph is a 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has R configuration. It is an enantiomer of a (S)-fenpropimorph. | 1.6277637 0.67512774 -0.08245556 -3.8213162 -1.7901477 -3.5295963 -4.884873 3.1163006 -2.5319643 3.832053 5.0271926 -4.0068088 -0.305745 9.24788 2.1784148 -0.8102713 7.1184664 1.020771 -9.310711 3.664084 -7.2112103 -3.39047 -3.0706036 -7.316736 -3.5664344 -1.3176427 -0.34021047 10.22106 -4.3908725 -3.6067116 2.2351933 -0.54143435 1.0817407 5.4755955 5.168411 2.9364576 4.214736 2.2716157 -4.10106 0.09844591 -2.470429 0.5374745 3.3520367 -3.7730927 -2.217373 -2.5158327 6.7361126 -2.5739083 1.3929418 5.79271 4.585261 -0.73772025 4.8902755 -0.68847454 0.6881513 1.8834915 -0.95470124 -1.5573506 -3.2900717 -0.19216989 0.6176168 -4.173513 1.7259471 7.793136 -0.7990243 -0.19863293 1.0992786 0.71744096 0.90677357 0.089638956 -2.32286 2.0617137 -5.120135 2.9510894 -0.16861692 -0.5653376 -3.8201053 6.065645 5.3767595 4.7929025 -3.885147 1.0594151 3.095245 3.9253652 1.3281108 -3.8054914 5.316867 -1.1271001 9.621589 -3.8270602 -1.8735375 -2.3848464 -0.15360723 1.0139915 -0.51001686 4.4739423 -1.4793338 3.6115236 -0.6493638 1.9002147 0.75716144 -2.4148862 -2.2730868 -0.5786726 2.7899969 2.1029317 -2.0073636 -0.7721831 -0.4619623 6.0944057 -4.5746965 -4.119055 -5.649347 -3.7153203 4.54513 -4.5831537 2.015252 2.4857585 3.3142452 5.824852 0.5908196 1.5712063 -2.6091495 0.57160413 3.7567496 -8.975093 7.766291 6.351414 -0.596877 4.965413 5.357201 -1.4079082 -10.227944 5.334152 5.978485 1.6197819 -0.5094751 1.696816 5.476356 3.9082782 -5.380349 -1.523679 1.028104 3.2666657 7.7404695 -7.7550144 -3.2417302 6.976055 -8.143944 2.332046 3.610746 -3.9644592 -8.928674 4.0946674 -2.0743444 -1.914805 2.1636267 3.637912 4.972403 -5.054907 -2.8965793 0.40739584 -6.7354126 -4.9969497 0.22792444 -0.95556235 10.754001 6.894102 -3.4104767 -2.3167493 2.2866127 5.483802 2.0305185 0.26608256 -0.12809578 -4.829182 4.841341 4.671557 -6.6367016 -1.3809531 4.9768467 -1.4179897 -3.458441 0.92712104 3.6850224 -1.822003 -2.9846578 2.9976935 -1.0974807 1.8113562 5.8136487 0.77779186 -0.65205926 -2.4472957 1.4621131 0.20914154 -1.8533874 -2.9886117 1.1314659 2.2963064 1.556281 -4.816493 1.4126945 3.148527 -1.4354212 2.2028356 -0.45607403 -2.1581917 2.9610121 1.6890123 2.1387103 1.5550594 -0.090491384 1.2914904 0.26626873 3.7516987 -0.28251696 2.2366583 -0.8490771 -0.66788185 2.7810867 -7.0001664 -4.2074885 -2.0790422 -7.799684 -1.432034 -0.00023137406 -1.7182945 1.2880613 0.68353134 0.5700294 4.4963794 2.4733536 -1.4633695 0.10488428 -0.05895523 1.8241651 1.8464057 -0.4072517 -2.044209 0.18179037 -2.1579528 -0.76778615 -1.7965649 1.1098592 1.1708401 2.8403778 0.27849585 -5.2257266 -0.28183156 3.812679 7.2509203 5.309008 2.1506681 -4.0306144 -0.030066848 2.6511586 -5.1247754 -0.5556655 -1.710005 -2.7954612 2.8281682 -5.723465 -1.3033888 -4.4260225 -0.40576893 0.46174768 -0.37799388 4.607625 4.2718987 1.3113256 -4.7656765 -0.88099515 3.1520908 9.370107 -5.0962086 -1.0642442 2.8167849 -2.4474049 0.055126354 -8.371473 -4.2278757 -5.49703 5.271524 3.381129 -2.4949858 -2.1063523 -2.5224776 6.8725586 2.7678335 2.992342 0.58385396 9.806961 -5.9405665 -1.0729114 -8.042222 -0.45227587 2.234521 -1.1929884 2.106557 |
101,095,267 | 1-octanoyl-2-tetradecanoyl-3-hexadecanoyl-sn-glycerol is a triacylglycerol 38:0 in which the acyl groups at positions 1, 2 and 3 are specified as octanoyl, tetradecanoyl and hexadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 38:0 and a triacyl-sn-glycerol. | 5.483046 9.27674 4.3462825 -13.497182 3.1032288 -9.301903 -6.7689185 11.100269 -9.845323 5.915601 11.285517 -14.345254 3.4386451 -8.267261 -4.7420897 -8.380619 -1.5558178 11.319949 -16.753386 -2.3026946 -9.750155 -5.2066793 2.6852195 -23.131512 -4.12195 12.149845 0.30800185 15.137385 -12.005083 -11.102341 2.0491488 -10.381941 -3.264549 10.63199 11.706809 9.742289 -9.545456 26.02977 -2.5903714 14.346408 -5.8012357 -14.81884 -1.3451172 -6.98401 -19.124033 -1.5692312 -5.3429594 7.692728 -1.5243049 12.80711 14.31474 7.447734 10.071714 10.813566 9.3648405 -13.033396 4.1085067 -4.122511 -0.32847947 -4.6923013 -4.5342627 -20.467216 1.9206138 23.717606 10.723669 2.0841227 -0.44419754 -3.3540988 9.342449 -1.6252561 -1.2008733 -2.687837 -10.259133 11.757706 -4.9058237 0.03011617 -3.7750099 11.604981 2.5660226 3.9641588 -12.771302 -3.7066784 -0.14753336 13.142907 5.001808 -0.15487869 6.980064 8.146398 23.224136 -12.413103 5.738145 12.423664 10.012314 -0.85675514 1.3832862 -1.961439 5.834732 -1.6873801 12.131449 12.969419 10.173443 7.865228 -8.981906 -1.4016135 -19.090729 9.210482 4.174463 0.09147985 4.6830773 18.204172 -7.3540826 9.420806 -15.700508 -2.675014 1.6007787 0.7341383 -3.0930037 7.4405313 11.551553 15.6012535 21.19387 5.81833 -12.3554125 -2.9525776 7.5873084 -27.72768 14.457145 20.417908 5.362808 13.132088 21.938862 -12.547687 -8.1563835 10.021161 14.256302 -2.9329376 7.6157184 7.464427 25.297518 0.9206667 -13.294382 1.6871781 -1.6103096 8.270054 21.24393 -29.246162 -9.024524 20.120178 -14.937889 3.8667445 6.3984766 1.3401036 -12.6693535 4.8505683 -10.278053 7.098965 12.764929 20.702354 29.337181 -2.5298975 -21.46238 3.5648284 -11.542856 -14.816976 13.933277 1.1269517 13.230974 18.26736 -11.377464 14.783218 10.191816 17.298698 -3.8587105 3.4106472 -5.241976 -1.6158335 26.533222 10.683267 -23.927353 -24.944483 3.5948381 2.3832026 -9.749103 3.920296 13.496193 8.746133 -4.5170946 3.2129838 9.437622 16.731462 3.9953232 25.326448 -4.0250754 -0.5566468 -1.104864 -0.02247703 3.5744417 14.590191 9.077669 3.7240288 -14.914488 -2.456161 6.236914 8.455234 2.8035522 -13.36657 2.5131783 2.145086 -0.30622375 3.92716 -9.731129 -2.6548145 10.9387245 -17.570082 0.6469202 -0.54299355 -13.713452 -4.9930477 18.477951 -5.16567 -6.557048 12.362606 -12.1326275 10.371168 -35.312553 5.3521504 -9.241355 2.1911457 -13.460944 12.592477 2.4525769 4.701187 -11.428452 -12.182287 2.6124184 3.5648983 23.975872 0.4231611 -9.146789 1.9471174 -1.1336102 -4.3713536 7.119506 -4.681162 5.7819633 4.6599503 6.1077075 -3.976616 -7.267373 13.8232765 11.562481 -2.3622732 -3.6823 0.7848641 3.391331 -5.478258 11.748337 -14.168791 -11.897929 -8.09247 4.6132903 -11.570839 -0.4197405 -9.654248 12.401345 -0.66303873 -1.1028742 -12.183977 14.242473 -6.7968607 -9.816403 -7.82506 5.046905 6.0904455 2.7234976 21.639973 -8.970195 -9.856789 14.200842 -6.968211 -10.054626 -2.2049701 -6.0673256 -4.3406296 16.670074 9.131582 4.7823873 -5.2221775 11.834725 9.670297 18.0017 5.6347256 13.602169 -0.86748606 8.3945465 -15.28258 10.587924 -1.8496528 7.982099 11.122363 |
21,677,760 | Oxycodone(1+) is an organic cation that is the conjugate acid of oxycodone, obtained by protonation of the tertiary amino group of oxycodone. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an oxycodone. | 4.1161866 6.5516386 -1.5165013 -0.85674566 -3.620311 -5.0299077 -7.977792 -2.253149 0.4197455 3.9943748 7.459295 -4.768956 0.56268394 12.073696 3.7013423 1.3316525 9.688324 1.388581 -6.778915 6.010709 -2.359421 -4.228562 -5.0387135 -2.432583 -3.2251098 -0.3881118 -1.3957999 11.884088 -2.2949483 -1.8536724 3.0003583 -1.7698419 2.1146314 4.836012 5.423348 -0.03255889 1.2755089 4.5234895 -2.783042 -2.7855027 -3.7354312 1.8112475 7.003182 -4.9080825 3.582745 -6.0925636 4.777795 -5.988791 -0.77028537 2.3646457 5.575521 -4.7679744 3.8687904 1.0079136 -0.7142198 6.465134 -3.9077578 2.0097501 -3.013073 -0.088936955 1.6324246 -3.616287 -6.3286467 9.809796 0.81133574 -3.761132 0.39983502 2.0818095 0.5847752 0.8378566 -1.7810411 -0.43322384 -0.76632726 -0.4787075 4.494997 -2.7752934 -3.5933564 12.067614 7.419833 7.1578994 -0.23949942 -2.4671702 -0.21465874 4.3975935 0.5820307 -6.0517273 -0.4096795 -6.0867248 12.904012 -4.783686 2.4454 -2.5967839 -2.9874935 0.50254273 -1.4024174 5.235178 -2.0230362 2.0654936 -3.3472214 -0.93062794 0.14351973 -9.893953 -8.253872 -0.872342 5.386861 5.227897 -2.0387108 -7.9884763 -1.6004813 3.8770714 -4.3574386 0.2527665 0.94873315 -1.2935029 10.497137 -3.9325526 -0.7502409 -1.1972915 3.753874 5.471453 2.0549324 2.3229866 -3.7235785 -0.94248104 9.267054 -10.127174 7.7583256 2.6722827 -2.363603 6.5767193 1.4868301 1.6464783 -9.255962 1.6309153 9.690782 4.728511 3.0729449 1.9253438 3.2906003 7.7040215 -4.362684 -0.6954794 -0.0815222 2.595333 1.9520973 -4.2302084 -4.173333 2.2623096 -3.7194302 1.4507776 0.22217527 -2.0041718 -9.516913 2.0023599 0.036896206 0.4030276 4.079128 0.58664787 2.4032578 -4.3900533 -3.7870245 1.5741069 -4.900282 -3.1309974 -0.5931151 -1.9830251 8.681445 4.4626875 -4.0074325 -3.781681 -0.67829835 3.9418128 2.8131022 -1.4727451 -1.2511455 -0.39502272 -0.5748785 4.6983604 -3.998462 3.876651 -0.41494852 1.936429 -8.109903 -2.7249613 4.5785837 -2.5397415 -4.5686436 2.9836802 0.20412663 2.089356 3.7223241 1.2479388 2.6992254 -1.3593221 -1.6578069 0.38499027 6.6408563 -3.2153082 1.4408714 2.644331 4.898935 -3.8519177 4.2955313 5.098129 4.776933 3.8172739 1.3327061 -0.81148046 2.2863128 5.2870307 -1.3364786 1.107514 -0.85153055 -4.8455877 3.356663 0.9026786 1.2218739 -1.368699 -1.5201032 0.6925754 6.295738 -8.000997 -3.392832 -0.9906134 -2.6427324 -6.6085534 2.5641017 -2.7004964 2.8826404 -0.31241354 3.6122258 3.145445 5.4105916 -1.4762797 0.95070684 2.5295455 -1.3117428 2.0497923 -2.6181748 -4.730356 -1.9352913 -6.27206 -6.283526 1.1593874 -3.7009826 -2.9121675 1.6619034 3.4176066 -3.2796996 -2.6319063 1.4718522 4.6508694 3.54819 0.46488407 -1.3211086 1.4431405 3.5914834 -5.485061 2.1591978 -2.3323526 -5.232596 -1.1186099 -4.6199875 0.62325156 -7.7931285 -3.5003862 -0.6944499 -1.1662011 3.617984 3.1588645 2.8489313 -4.3599668 -2.524133 10.596327 8.021468 -4.2719817 1.1330339 3.9770892 -3.19384 -4.183617 -13.645249 -5.7994256 -8.04052 5.420851 3.7286274 -6.8746786 -2.5750456 -0.32287717 8.278878 1.9857911 1.0791079 -0.473301 11.941323 0.14219826 -0.6224194 -7.777882 1.6713145 -4.331061 2.111956 6.283946 |
443,758 | (+)-epitaxifolin is a taxifolin that has (2S,3R)-configuration. It has a role as a metabolite. It is a conjugate acid of a (+)-epitaxifolin(1-). It is an enantiomer of a (-)-epitaxifolin. | -2.875454 3.865633 -2.5307746 -2.4871762 0.71965265 -8.882333 -3.052009 1.9656104 0.33815902 1.4662352 5.8351607 -7.57867 0.8881612 10.526544 6.879174 1.3818325 5.360236 0.025752075 -12.325908 4.7433143 -2.950527 -7.9093537 0.35157368 -5.2462034 1.4461508 0.795525 0.99002874 8.190762 -1.4100578 -1.7484294 0.4244798 -2.3177664 4.783332 5.277615 1.2298506 2.5832918 0.9170837 2.262811 -0.49201488 -3.0656927 -3.3635504 2.025065 0.47493285 -6.2562637 1.6274333 -3.4137414 7.3214235 -3.3604407 1.6849113 9.128411 5.60257 -0.2794394 3.981289 2.6695945 -0.02507089 3.1953697 -8.811579 -2.4752634 -2.4753852 -1.2488067 -2.716518 -2.4697418 -2.334878 1.8649266 -0.8715727 -2.7212303 2.7930334 3.774837 -2.2260697 3.3334339 3.8499742 -0.2346732 -0.33399752 1.3240305 -1.3241572 -5.7976003 -7.7267647 10.234739 8.391882 6.0090137 1.8056042 -4.4107966 -0.048241526 -1.2853132 0.9089852 -2.0361075 0.32104972 -3.3561063 9.935863 -4.197255 -0.4471012 -5.53617 -1.0913365 0.430879 0.76770943 1.8642377 2.4421358 1.8402123 -5.7013416 -0.75689894 1.9273185 -8.02154 -9.480724 -1.3086208 7.5502725 1.4693034 -1.7281423 -3.005235 2.1897292 -1.9685676 -5.089618 -1.9304146 -1.1337497 -0.9989939 8.79766 -5.145072 1.5675304 -2.7749305 2.6760957 7.2473526 4.5732136 0.2407865 -6.61279 -3.2893836 7.9973993 -7.586252 5.2716208 5.9276323 -5.201929 3.0347013 1.9868907 1.6425331 -8.444294 -0.9043535 11.892087 7.1326947 -0.34862107 -3.3549743 5.0321226 8.207407 -3.3514316 -1.7581626 -1.1680927 4.58486 10.598223 -6.8861737 -2.2769532 0.9495816 -8.073976 1.2043533 8.967238 -2.7299235 -15.291967 3.190124 -3.627902 2.6746082 8.779801 0.55275875 -1.3839061 -7.8368483 -3.69834 0.94999677 -1.3132604 -3.2105646 7.2866883 -3.0303807 13.129485 4.236982 -3.9287434 -6.995736 -1.5209694 2.5585535 7.61492 -2.771362 1.3233132 -1.870722 3.5176911 1.7022016 -3.1142375 5.7334466 2.4203649 -2.146872 -10.780764 -4.0731997 3.0577133 -3.137149 -4.02996 1.3536747 -0.04304362 1.6538663 3.4974864 -0.4041888 1.4022976 1.916723 -7.065454 0.44978565 5.2576647 -3.1887035 -1.6995499 -1.1171938 2.4596095 -9.4605875 2.739069 4.3788323 -0.13801815 -1.1534104 -1.5773952 -2.6694636 5.135827 2.6501977 -0.018449306 5.684925 -0.3377249 -3.2604718 2.4956727 1.3664864 -0.8984673 3.972868 -0.31950974 -4.277323 2.9132667 -9.03235 -4.990109 0.17395262 -5.902476 -4.0058537 3.9986818 -2.5876417 1.0092205 -4.736691 5.8695974 8.031949 4.119991 -1.020459 -4.928928 -0.45029566 -2.3087397 1.2294418 -0.4250106 -4.8464003 -0.535739 -6.0857773 -6.111635 0.38352442 2.9982011 -2.1006577 1.202905 -0.73624927 -1.5835676 -0.062718004 2.9980145 8.336152 0.47169226 3.768308 -3.1823864 0.021307215 2.7272825 -7.1254206 -0.3884148 -3.197915 -0.9655069 -5.9782066 -4.8531003 2.6329627 -8.114642 0.14876738 0.94012547 1.1563464 0.9343066 4.697355 3.6871698 -3.318662 -0.69507146 10.071238 8.883395 -1.1373281 4.486036 5.179353 3.2400346 0.3693372 -10.017917 -6.669178 -4.235458 6.5547404 7.4168696 -7.148386 1.3337774 -1.051262 8.877371 2.7163692 -0.9669938 -0.6460667 8.240302 -0.8377378 1.9985695 -6.5551405 4.849308 -4.749881 3.0759468 4.2818184 |
10,130,697 | NDSB 221 is an ammonium betaine derivative of 3-(piperidin-1-yl)propane-1-sulfonic acid. One of a group of non-detergent sulfobetaines having a sulfobetaine hydrophilic group and a short hydrophobic group that cannot aggregate to form micelles. | 4.834019 2.3814354 -0.803954 -1.489335 0.267977 -0.40476772 -4.1456122 2.1787152 -2.9814396 4.0183063 5.269987 -3.9784756 -1.0650476 2.9950504 -0.3648412 -1.8992316 1.4440545 0.71185935 -0.18043192 2.1808968 -3.8086178 1.0665833 -5.3265243 -3.8573096 -0.9905376 1.2898937 0.48444563 6.194402 -4.3944445 -0.37229738 -0.51612806 -0.90451604 -2.4215631 3.9420233 2.893869 -1.0422158 -1.1789019 3.4931169 -1.2693702 -1.8852968 -3.2593627 -1.4322047 4.968191 2.5353963 -3.2279198 -0.7771511 3.5193875 -4.0164804 -3.1939867 0.7257068 2.455922 0.11867427 2.0123744 1.3673589 -1.0042853 2.0131586 -1.0770823 2.8152027 -1.8498665 -1.3877741 3.560473 -2.524912 -2.3485947 4.0325084 1.0097699 1.8403727 -0.9127195 -0.5422578 1.7857183 -0.24905632 0.2637987 -1.1311972 0.4267233 -1.0027144 0.51031846 -3.1076074 -2.864686 6.8171377 4.660094 3.151209 -0.9374113 -2.1295097 -2.474069 4.0232315 0.45580888 -2.181745 -1.4328041 0.23471412 10.035067 -1.9317262 0.17071342 -0.26171023 -2.9929059 2.7173407 -3.9885712 3.2135859 2.484659 -2.502056 -0.63271743 4.053797 -0.931623 -2.042725 -5.285682 1.9421465 -1.9649646 2.8480186 -3.730358 -4.544329 0.43875414 3.835589 -6.219744 3.0213006 1.1326627 -0.6619237 2.4813917 -0.024086224 -1.3021909 -0.24971476 0.92562073 6.3544936 3.0215762 0.9841289 -2.9072716 -3.420265 3.724417 -5.479963 6.0485477 -0.29044965 2.311962 5.2058387 2.4400384 -2.3129058 -3.1729417 3.9549165 2.3245604 -0.13541204 5.880436 0.33891717 2.5845716 2.2114193 -3.2967968 1.0806206 1.9372777 1.0819987 2.7363482 -1.7062851 -3.6600277 6.582586 -0.34989202 0.9804837 -0.5386135 -2.405353 1.4790521 -2.4658096 0.35073593 -0.71249455 -0.11042775 1.0947595 3.8370347 0.12711436 -2.4823847 0.84665173 -6.826326 -1.2054206 -1.7417358 -2.2420313 3.2260137 2.0670595 -2.2369766 0.10852608 1.9349557 1.50248 2.3064291 0.87970227 -1.8810056 1.8522253 1.4992583 5.042846 -3.8434715 -1.045014 0.16956602 5.756911 -3.5846717 -0.8216947 2.2722874 2.1107748 1.0357587 0.86745405 -0.355268 3.3942797 4.8934693 6.39293 3.8736389 0.5241589 -3.6257892 -1.5669243 2.01214 1.4227545 0.45450965 1.6243858 0.25647977 -4.428381 4.8365984 6.335469 2.9199169 2.1153543 0.43198532 1.469307 0.010059334 6.688408 -3.0263114 -2.6840012 -1.3586699 -0.77484524 1.6874121 -0.40646327 -0.45470357 -6.007381 -0.81481695 0.9329348 1.4520049 -0.7145784 -3.2609084 -1.2102846 -1.8046176 -5.6759095 -0.0033969283 -0.39158842 -0.09871799 2.652654 -1.1898892 1.8571999 1.4076917 0.49590465 2.128593 3.4295008 2.09099 0.84771895 -1.8635521 -1.2792774 -1.1293256 -3.9536839 -3.0932841 -0.28439417 -3.9199052 1.6282518 6.110291 0.8697144 -2.1861417 -0.22150625 1.5179248 3.9720345 3.2174587 -1.4243222 -2.4658337 1.6330441 3.0346167 -4.4409957 -0.68115085 -3.8936327 -1.1503073 0.6383666 0.10915158 0.19204427 -1.0961472 -2.839801 -1.5318935 -0.56244946 4.192294 3.7250128 -0.18968683 -1.9770033 2.4066515 6.3597283 4.517047 -2.4773118 -2.557658 -3.295504 -0.9144093 -4.6087527 -5.697356 -3.173398 -5.4605336 -0.20044996 4.6207438 -3.4269836 2.3379006 -2.7681384 3.4182234 1.5960336 5.4352446 -0.06465337 3.7372684 1.3006502 1.626429 -5.213184 -0.38088787 -0.5005402 1.208809 3.9092755 |
54,714,352 | Cis-2-coumarate is a 2-coumarate that is the conjugate base of cis-2-coumaric acid. It is a conjugate base of a cis-2-coumaric acid. | 0.46433267 3.837717 -0.6337289 -2.59626 -0.70802116 -5.490358 -4.5887775 1.8569814 -3.1300888 2.5447817 5.59784 -3.7000556 1.7514491 2.68603 2.183224 -1.8746 1.7572606 0.12914953 -5.658099 2.764079 -2.4608352 -2.3178544 0.04929909 -4.891086 -1.5474797 -0.29730543 1.3915304 5.065792 -1.8957202 -3.6535413 -1.8780768 -1.0105968 1.364623 1.5066228 2.073031 3.5708852 2.2193117 1.7363925 0.7610904 1.8464286 -1.6234659 0.6355854 0.32948554 -2.1974843 -0.84674543 0.6974687 2.9959285 -1.9095926 -1.4283206 -0.116880886 3.8985312 0.5711234 0.31178558 1.8416742 -0.9884392 -0.597432 -2.6307182 -1.1767194 -1.3655633 -0.22775812 0.040291198 0.18700083 -0.6479937 0.46435058 -1.086057 2.2464933 0.2653797 1.0541648 0.13242598 -0.81711686 2.023972 1.4202534 -2.5089102 -0.41624838 -1.7804152 -1.7778025 -4.153441 3.6394615 3.7148466 4.3971963 0.63115 -2.8325865 0.07027588 0.8618397 -0.7670886 -1.5385877 -2.576816 -0.8641902 2.9333818 -1.0004522 -0.27335113 -2.7799911 0.97453904 0.37849084 -0.26602054 0.01557792 0.016975582 -1.3754549 -4.5606847 0.39546692 0.15502053 -2.4675815 -2.8775332 -1.7384554 0.68313 0.63211834 0.07167067 -1.6756225 1.7806312 -0.12344602 -0.49652985 -1.8149453 -3.230418 -3.2757022 3.394115 -1.5531801 0.5390535 2.5807886 1.0440049 4.0466523 2.3758004 -1.4056518 -0.8062929 -1.5025514 4.059474 -3.907093 2.4733703 3.7398562 -0.97017634 0.1521366 1.8948762 -0.67555666 -4.8202863 0.7953739 3.4512398 2.5278718 -0.63408375 -4.574881 2.6727624 3.2698405 -0.017855093 0.8222996 -0.55192405 2.2414794 5.2994943 -5.4636955 -2.245783 1.8048792 -1.8829869 0.08744339 3.565753 -2.8526611 -5.9893136 1.0291283 0.17121601 -0.19325453 1.1660941 0.17735162 1.9848561 -3.5436637 -2.066167 0.7767664 0.08200495 -1.2499883 3.9942338 -1.44458 5.126721 3.2342525 -2.083846 -1.4107486 -0.1737834 1.788773 2.574597 -0.24536495 0.551337 -0.58729035 3.9238217 0.1326375 -2.2807014 -0.5297456 3.990781 -2.2113042 -5.2522197 -1.4782083 0.9787419 -0.016957283 -4.804919 0.8775318 -1.5742486 -0.4142037 3.8439438 0.7070218 1.0418873 -0.40416306 -1.9080218 0.52388334 4.349426 -1.0835357 0.39972132 -0.15419766 -0.03467822 -3.5019574 0.5593374 1.9463867 -0.06024298 -0.16796857 1.8597227 -2.5828993 4.105202 0.5367242 -0.8108226 4.135414 2.1132753 -0.44338447 3.983108 -0.7750143 -0.87086606 -0.41913325 0.8056947 -1.4115974 0.7808862 -1.2943436 -4.551029 0.11777719 -3.018741 1.7909355 2.2146628 -0.21881977 1.0572714 -1.1108217 1.2708637 4.7004194 1.2852068 -0.7440585 -1.7681756 -2.3043418 -2.0504198 -1.0962951 -0.96359456 -1.2282742 -0.6638612 -2.6418827 -1.8507913 0.048768196 0.50835997 -0.86352754 0.46520698 0.64637154 -2.2063925 1.6389104 1.4303769 3.1229665 1.0241289 -0.15637764 -2.0261059 -1.5681553 3.323176 -1.7478591 -0.006082535 -3.817229 0.32828662 -3.0920484 -3.0314598 0.28611475 -3.6480644 0.53343785 1.4226713 0.44789603 0.55247325 0.8104826 0.79047 -0.8298265 1.9282687 5.0889764 2.6455824 -0.1098001 1.5908984 2.7965336 -0.260567 -0.8291496 -4.8550177 -1.1857338 -1.6767682 3.0400717 1.2957809 -1.0480438 2.6435137 -0.5242388 2.0489411 1.6721362 1.4770006 0.6441331 1.5941782 -1.3477451 1.1934114 -1.4773239 0.8942529 1.0587533 2.2767808 2.7979643 |
54,174,580 | Myricetin-3-O-arabinofuranoside is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myricetin. | -3.3396893 3.8188787 0.16213587 -2.958052 0.7622905 -15.716121 -3.5186307 3.10043 6.2204547 1.5780855 8.411 -11.600983 -3.7378662 15.866234 10.959198 -0.091913834 9.270195 -3.4014368 -21.963036 9.445691 -5.812718 -13.201415 -3.0061011 -7.743073 0.024290815 -0.14740944 0.044586007 10.237913 -2.6726596 -3.2334201 0.13296261 -1.059285 6.396814 6.879538 7.2238107 3.9617689 -1.8836703 5.6023293 2.9659474 -3.1492913 -4.9435287 1.7602998 -3.0250783 -8.072304 3.5431836 -0.8597301 8.459573 -1.9627217 3.9102902 16.848005 7.83265 -0.94193566 5.7051554 5.2121835 2.8860297 4.0084205 -9.471715 -0.79940367 -3.791867 -2.8433049 -2.933872 -6.317245 -1.7974752 2.672224 -2.3207815 -2.5407321 2.9533272 4.348126 -2.8421867 3.507547 5.6041493 -1.4230572 -3.372215 2.606209 -3.2649603 -8.587784 -12.6585245 16.70639 8.735698 8.458768 -1.3957427 -7.7872643 -2.2621458 0.49095786 3.5650747 -1.1101604 1.996014 -1.6373968 13.730853 -6.339997 -1.6150414 -7.887215 -1.3374426 0.030658621 2.529777 -0.8649198 4.976379 1.9530449 -5.5904427 -0.017916668 4.0981703 -9.583871 -13.3977 -1.930317 9.468554 3.3410075 -0.8690637 -2.7333925 3.8098717 -2.4083557 -8.085253 1.5173674 -0.18098497 -0.45284772 13.247681 -8.423217 -2.13897 -2.2008393 7.1757865 11.96715 9.363064 2.1310813 -10.795945 -4.9381495 10.564093 -13.16769 10.078401 8.042761 -11.601065 4.5391197 1.723006 2.7887752 -12.38248 4.4877386 20.040754 8.904123 0.16304937 -5.825257 9.9512825 13.750992 -7.4942274 -3.215591 -1.1899705 8.182417 18.87562 -9.464059 -4.37713 5.4615874 -10.858569 0.9071896 12.812893 -1.7056413 -19.547472 4.172165 -5.968262 6.7924743 13.523162 5.1542377 5.3977995 -10.100353 -8.84357 1.4558778 -3.9901426 -4.866726 13.231577 -4.475479 22.17235 7.029238 -4.1181397 -5.2665367 2.2778606 6.853256 10.246654 -4.9380236 -0.002708897 0.4205221 8.708944 4.6579895 -4.628513 4.6214457 -0.43587175 -2.3894188 -14.318626 -4.2951393 4.7603054 -4.7269998 -4.3172283 1.2691926 0.38160858 1.8403631 8.0265665 1.3539876 1.797543 4.3099413 -8.573498 2.4292312 4.7338643 -2.5455396 -2.2969193 -2.7345815 2.3900745 -9.385876 5.084655 7.495578 -0.5980506 -2.298256 -3.3490262 -2.2829442 3.8348188 4.4245133 -1.9828047 5.6164346 -3.6350782 -2.1935012 2.322288 3.3358123 -1.7353886 5.376597 -0.0025072098 -7.0800157 0.41045898 -8.810967 -5.1788354 1.4600412 -7.2291546 -6.071664 5.29564 -2.6419027 4.1868033 -5.4473534 4.9981065 9.847742 4.3082843 -1.1858946 -6.721886 -0.76348126 1.7238584 1.1092491 -5.238777 -5.85182 -0.19672316 -8.016988 -6.373026 -0.5457196 6.9294295 -0.4689953 3.8738263 -3.2541425 -2.7257931 1.4603983 2.1501837 8.096145 1.0122913 2.9330676 -1.3534819 1.6842142 2.7532995 -12.843506 -0.15378623 -5.4316845 -2.5922787 -8.916493 -4.208926 5.1777487 -8.0587435 -1.3572338 2.8508086 2.0143073 4.1660404 5.3942018 6.011586 -2.7184477 -0.88212395 13.484806 15.049793 4.479412 5.339909 2.874123 5.2955093 0.1489897 -9.30169 -8.264589 -5.124104 5.784512 10.53189 -9.9267025 1.1213697 -1.3091605 13.073123 4.5084243 1.5909798 -1.1600437 13.379798 -1.8321143 4.2287025 -9.805401 2.9360912 -4.7807517 5.7631063 4.5922523 |
122,391,225 | (3Z,6E)-3,6-bis(methoxyimino)hexane-1,2,4,5-tetrol is an oxime ether that is 3,6-bis(methoxyimino)hexane carrying four hydroxy substituents at positions 1, 2, 4 and 5. It is an oxime O-ether and a tetrol. | -1.6582177 3.7684522 -1.070023 -2.0721762 -4.0738974 -5.5899134 -3.2749314 -1.9042383 -2.4064403 3.256599 5.428749 -5.975869 1.0172902 2.6738281 1.4008163 0.09129372 1.0311817 -2.268143 -11.574794 5.8003187 -3.3464894 -3.3160937 -1.6102942 -3.9232326 -5.0660934 -0.35593617 0.94559264 5.0736594 -3.2815173 -4.5862017 0.45881906 -2.0016866 -1.41597 3.74858 4.147293 3.478239 -2.920727 2.9112802 -0.47260365 1.6468244 -1.5016685 1.3116379 -4.3943505 -0.309409 -1.3395122 -2.2168727 1.4299747 -1.614857 -2.4561334 4.6808395 4.8331203 0.40741098 2.6762323 1.7910337 5.125887 0.7730506 -1.1090884 2.2350829 -1.8307416 -2.6795173 0.65707654 -5.8872013 2.962261 6.3281612 -1.2413476 0.30379674 3.8314705 -0.020325527 -0.30764025 1.3433704 1.0630604 3.8145082 -4.8842864 1.2481159 -2.8885589 -0.27783585 -6.130209 2.346914 1.4175436 5.420225 -4.4025617 -2.9459496 -0.8493184 3.4436646 1.1284412 -3.1944728 2.1685991 1.9954147 8.334126 -0.088876516 -1.134959 -1.7993069 0.06003 2.2187047 1.5670189 3.0860314 1.6337775 -0.78410757 0.045350283 1.086955 4.054691 0.448701 -4.1393456 -4.577019 2.137634 -1.4326235 -1.2600306 1.6148722 -0.10641931 3.2027524 -2.9865048 -2.0438025 -5.466673 -0.24171801 1.7897214 -0.7154163 -2.2822797 2.7466471 1.5560142 1.7595537 2.6441276 0.41030657 -2.3791568 -0.19028701 2.809041 -4.659882 5.129878 6.2809334 -1.8109438 3.2528584 3.8357983 0.42101088 -3.555353 4.582116 2.9034047 -3.3191366 -1.5758529 -0.9234638 6.85472 0.20849892 -4.4169497 0.15001142 -1.1698374 2.1164858 8.202183 -8.032954 -1.5603384 3.4623826 -3.5300982 0.83742887 1.1133772 -0.14146194 -4.5735197 2.2664375 2.1657405 2.6247137 3.3884876 4.887557 5.848212 -1.720464 -6.1063004 0.3945529 -1.9486881 -1.225333 4.275398 -0.7459259 8.945071 2.9624949 -2.26401 1.0266277 1.1750923 6.3343296 1.5100521 -0.40012088 -2.5561552 0.04103507 8.880386 6.6422405 -3.5822148 -6.998968 -0.28371662 0.048255563 -3.3621938 0.17902063 2.6945171 0.8128606 -2.341224 0.53572464 3.317291 2.452036 3.0044718 4.296192 1.5634067 -2.0367527 0.5503563 2.1756644 2.4271777 0.34514242 1.6816561 -1.431102 -0.14524224 0.232176 3.404413 2.524449 3.665629 -1.1182503 -1.3060031 0.022965133 3.3880258 1.2524143 1.9063438 0.021219738 0.997799 0.43355405 -0.4467019 4.1747108 -3.0661051 2.6019158 4.048988 -1.5797087 -0.44540563 -0.7196588 1.3502226 2.5146487 -7.4077253 1.0734099 -0.14223593 1.3309579 -2.2950664 3.2721283 2.425683 3.564916 -1.1066841 -1.3342522 1.9489207 -1.8579723 -0.3457197 -0.45922413 -4.961415 -2.4639876 1.0758401 -2.101124 3.1005373 -2.359514 3.7471585 0.8165182 -1.2061725 -3.2638543 -1.3531489 3.355341 1.0943686 2.164273 2.1305923 2.8307683 -0.09833848 -0.47941715 1.1603764 -3.4435062 -0.34606367 2.0134397 0.43455195 -3.587898 -2.2023883 -2.1692755 -0.036496595 0.3220428 1.5895269 2.6508958 3.5946822 -2.111906 -0.91796815 -2.2366025 -2.1073072 1.0054363 5.88612 1.3079691 -0.21691306 -0.69473976 1.8126299 0.29596752 -3.8663883 0.114486925 -3.8886425 3.228055 7.6692286 -1.402566 0.6344415 1.7056754 3.0723255 2.051117 3.1699038 -1.9326072 5.298589 -5.861497 0.034576293 -4.6570487 -2.8568275 2.4301062 3.855075 2.0975401 |
25,087,156 | Antimony-121 atom is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is an antimony(0) and an antimony atom. | -0.010383488 0.023892108 -0.19599879 0.17679338 -0.46329615 0.34618068 0.38614693 -0.031320482 -0.05018698 0.0043119565 0.13940746 0.02853427 0.26052168 -0.18383896 0.22204874 -0.18364114 -0.07649493 -0.21608168 -0.08951116 0.20861316 -0.24205782 0.031559754 -0.08581635 -0.035072174 -0.294543 0.07089684 -0.1736148 0.05506068 0.1435707 -0.35695523 -0.24407294 -0.014459712 0.15496925 0.16465439 0.18467748 -0.16570984 0.101502925 -0.15983838 0.39033785 -0.06709543 -0.14452964 -0.07122777 0.16724266 -0.10434876 -0.10730687 0.034233823 0.2806625 -0.20492473 -0.19058739 -0.11517883 0.20269996 -0.053624813 -0.002852688 0.06396122 0.1942816 0.20404221 -0.10207821 -0.19924998 -0.0029081656 0.03745115 -0.021347595 0.07619142 -0.049860664 0.18793577 -0.19839787 0.2504886 0.06660962 -0.017999778 0.05589383 -0.078674175 -0.1022768 0.25298446 -0.08680445 -0.10651891 -0.11080434 0.14839816 -0.13375379 0.19737786 -0.07518319 0.12632474 -0.08689876 0.024064403 0.109062634 0.24416776 0.017250406 -0.08726566 -0.033514123 -0.28017092 0.2083384 -0.098955415 0.010041188 -0.26678833 0.08410987 -0.09198033 0.023303092 0.06999649 0.22975819 -0.2384333 -0.09835122 0.014700917 0.16368452 -0.0879697 0.009523756 -0.040723793 0.11978924 -0.108950555 0.16771905 0.032118518 -0.16964276 0.14376318 0.050945226 0.1850009 -0.029072111 0.023632186 -0.23861553 0.22046703 -0.038458727 -0.115179926 0.1166681 0.075460255 -0.31377748 -0.012490401 -0.07375408 0.09313109 -0.17609586 -0.09268662 -0.060357638 0.15628287 0.06264606 -0.019112028 0.21285255 -0.27142164 -0.20838073 0.0046358234 0.03418661 -0.07375076 0.104074046 -0.15767993 0.12789772 -0.068216294 0.08744387 0.33872762 0.0460742 0.11368696 0.20597161 -0.026298221 -0.28181848 0.18806566 0.121453166 0.013765632 0.11917268 -0.09246492 -0.029795278 0.08540662 -0.17774023 0.13274644 0.07472394 0.1396422 -0.25352553 -0.1641887 0.11703523 -0.022409294 -0.058621116 0.32533452 -0.077702776 -0.39957952 0.2829777 0.17907563 -0.13396223 0.20120527 -0.1411817 -0.13699117 -0.0611966 0.16334473 0.15246974 -0.023657335 -0.015451943 -0.08325312 0.08230364 -0.011406358 0.0026126802 0.008059535 -0.004506914 -0.022243595 -0.13791786 0.17655815 -0.289731 0.21701795 -0.040602062 0.047265664 0.12530746 0.27385542 0.06175227 -0.055230655 0.26909396 0.028073229 0.22114812 0.00047384627 0.21022527 0.03660462 0.17638205 -0.060662184 0.25987566 0.078349695 0.04538352 -0.10512392 -0.102011904 -0.18770908 -0.2003107 0.12939006 0.06339235 0.1561849 0.19180827 -0.010812206 0.4030405 0.050935224 -0.17504321 0.35504687 0.13309467 0.4725339 0.3900653 -0.32741407 0.14125264 -0.07370393 -0.29467157 0.06847884 -0.08955734 -0.17638962 0.045983136 0.12678365 0.21768522 0.30508688 0.12196137 0.08740944 0.05245369 -0.077254854 -0.18313201 0.28831583 0.12418847 0.09676497 0.07955698 -0.43620408 -0.19285847 0.15849444 -0.28902274 -0.08379878 0.18556874 -0.10890375 -0.3766492 -0.21201687 -0.005162407 -0.086684234 0.5172134 0.20590368 0.11208529 0.20288266 -0.05804132 -0.016802259 -0.104695156 -0.1545668 -0.12326872 0.18654914 -0.22320609 0.041273516 -0.016193513 -0.1648933 -0.007904246 -0.22017768 0.25092098 -0.0450585 -0.30830154 0.098056234 -0.0023375608 0.042087108 0.09508087 -0.33225283 0.0803604 0.20115466 0.07411507 -0.26306844 0.10354765 -0.101545386 -0.16318864 0.16280481 0.30610487 -0.18216139 -0.29829308 0.19868807 -0.0790915 0.11634767 0.02248086 -0.10343443 -0.017745156 -0.106993325 0.28191206 0.15790151 0.1118302 0.019260067 -0.090750284 -0.156103 |
97,536 | S-hexylglutathione is an S-substituted glutathione that is glutathione in which the hydrogen of the thiol has been replaced by a hexyl group (PDB entry: 1PN9). | 0.0561939 4.6973863 0.9607684 -7.930837 1.4697814 -7.9864717 -0.34825766 5.735318 -4.960042 2.8730636 4.154749 -8.260646 1.974271 -4.8173056 -1.7818928 -5.7495008 -0.74460226 -0.14756984 -8.898213 4.5574775 -7.3808026 -7.155841 -3.7394898 -11.445665 -2.1286123 6.166045 4.81448 5.211301 -5.8678746 -9.209144 -1.5042319 -4.6496444 1.4199268 8.879177 3.9325366 6.519993 -3.3589733 10.112704 1.1415591 10.825183 -3.4391348 -3.078909 0.0820211 -0.0018040538 -11.316197 0.3381351 -0.49825144 2.7281425 -3.28489 6.6478624 6.6893926 3.135802 2.991546 6.553321 6.1828747 -2.908943 4.2181115 0.40830493 0.5836493 -3.6659672 -1.5854768 -7.8376336 6.181352 9.307301 -3.3786457 3.8367414 3.1051314 1.6251922 0.094395064 1.562375 1.947827 3.6831503 -7.0838494 1.785783 -4.1853094 -0.76300156 -3.908882 0.63239175 -0.33940822 3.727667 -8.6896 -4.743709 -1.9716997 6.756663 4.8792877 -3.8115895 -1.0507004 5.1366134 6.195656 -1.5400907 -0.26622188 3.988578 1.613797 5.444275 -0.16002975 -0.25720453 1.8225 -2.7846432 -1.1507347 3.2987683 3.49045 4.64308 -4.489029 -2.875301 -3.6523871 -0.7604389 -1.6799794 0.8938193 -0.6098879 7.2206807 -5.3573484 -1.485947 -7.8159375 0.22185627 -1.0401709 -2.3068142 1.3551198 4.5849843 3.1604588 7.839602 4.5903063 1.117829 -5.676525 -1.7792575 3.5001895 -8.144525 10.022205 8.902035 -1.4167624 3.899318 10.749342 -0.31772572 -4.9570003 7.2321224 7.036842 -2.0813818 -1.555398 1.1104136 15.148163 0.97211444 -1.7987032 -0.5483494 2.0893366 7.7376757 11.475116 -12.133421 -3.7683706 8.228912 -7.0222526 1.8733613 3.1822245 -0.8460942 -5.7581325 3.084711 -2.5362103 1.2659167 7.622057 7.1588635 9.946377 -3.8785324 -12.283043 1.2139437 -4.223707 -7.169995 3.8175995 -6.41234 10.736851 6.8724732 -6.464267 2.6651297 -1.0650601 5.234508 2.1782057 1.5331151 -0.77503556 -2.3115666 14.7941475 8.1017885 -10.497451 -11.960935 5.7404323 -2.2923656 -6.236525 3.314144 7.548626 6.0727334 -3.9971635 -0.80859524 4.624251 6.37083 6.8230066 8.8447075 0.99921983 -4.3751693 -3.6940706 1.5892582 2.762363 5.0621257 3.8332734 -2.461371 -8.018077 -3.6997828 2.445853 5.875733 -1.9887938 -3.933492 4.424735 2.100802 3.9672198 3.2598367 -0.6704004 1.336426 2.7669256 -4.3485637 4.748844 2.0582807 -9.521453 -1.9725248 6.5841465 -0.049780324 -1.5547189 7.0285683 -6.0799026 5.75642 -13.876866 1.8182516 -3.7730618 3.1173694 -7.6742477 5.012259 0.5715999 3.0769753 -8.51113 -5.6239014 1.803688 2.8285568 7.524686 -0.16561168 -2.4235373 0.26068842 3.5723507 0.113538444 0.36006472 -1.4026421 2.2180734 -3.9108517 1.5497222 -3.3445528 -6.118251 3.2401135 9.684885 1.9977705 -1.9412776 2.6926482 -2.3993824 -1.0385956 9.8490095 -6.1516995 -1.0296733 -3.0780585 2.567092 -8.424475 -2.6708763 -2.1701374 3.6779327 0.9990891 5.7195168 0.8036121 9.009668 -4.590523 -4.008638 -0.41646394 6.302595 6.358268 6.681108 1.8783253 -3.423562 -1.5824817 -0.21807027 -3.2752457 -6.4311957 0.051838864 0.39332876 0.89164174 8.300503 1.0123614 1.569367 0.9401346 6.4121957 -0.09638031 13.326996 -1.2905879 6.585128 -2.4307146 0.31636173 -8.732498 3.2961817 0.527011 6.61422 4.1906424 |
Subsets and Splits