CIDs
int64 1
147M
| ChEBI descriptions
stringlengths 88
1.46k
| Mol2Vec Embedding
stringlengths 3k
3.61k
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61,783 | Sulfur-35 atom is the radioactive isotope of sulfur with relative atomic mass 34.9690322 and nuclear spin (3)/2. The longest-lived sulfur radionuclide with half-life of 87.5 days. | -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 |
53,481,850 | 1-oleoyl-2-hexadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol-3'-phosphate) is a 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has a role as a Brassica napus metabolite. It derives from a hexadecanoic acid and an oleic acid. | 7.5592136 17.48129 4.7684155 -12.130628 4.172235 -15.161203 -4.988808 13.340261 -6.6469293 8.591924 15.353748 -14.617039 3.0172946 -3.690538 -2.295333 -7.667524 1.067324 12.005629 -23.771978 3.543215 -12.479418 -8.836239 -2.843272 -23.188684 -10.159181 12.441169 0.23733428 18.7953 -12.767489 -12.49829 1.1457335 -8.189272 -3.7105782 12.583296 18.244337 12.009873 -6.752507 27.619452 -4.254469 9.809778 -6.7356825 -12.811236 -4.707519 -9.864505 -22.543316 1.0396131 -1.7469633 6.4213066 -2.2426264 11.542537 18.527708 7.3573146 12.507216 11.810682 13.391905 -15.10665 2.0407128 -2.264751 -3.836299 -9.742782 -2.1001148 -22.54223 6.1324615 28.395699 9.12889 1.934941 1.3985159 -4.715416 12.378604 -2.012677 0.28338712 0.90439117 -14.566554 13.293774 -4.073721 3.1523364 -8.1484375 14.720461 4.2849045 5.9955373 -12.345752 -4.164374 0.5661685 12.354155 2.2041576 -1.1856531 11.522823 9.167396 26.603079 -14.0628 3.2840912 9.794246 13.255051 -3.2848728 -1.9384658 -0.66665184 9.749623 -3.2703922 13.946463 12.558218 14.552218 10.869876 -12.751006 -3.435089 -18.398535 6.4367623 3.935507 0.4990154 7.7083936 20.537169 -10.58316 5.7826476 -17.997416 -2.5835023 5.3889303 0.81642216 -7.4710245 6.127144 13.543962 16.367224 24.70332 6.7152715 -18.43786 -0.9939825 10.679256 -31.320032 19.717237 25.266546 1.0935918 17.699509 22.743458 -10.6159725 -11.825485 12.401739 20.778618 -5.5820775 10.8915615 6.503705 29.68652 4.058998 -12.060874 0.41243753 -1.473312 10.488663 26.38773 -32.73679 -8.15861 26.66402 -20.076405 4.4067125 9.847699 1.5583608 -19.271528 4.563912 -10.122708 9.900489 15.693591 25.927158 33.145428 -5.1058464 -22.976217 4.5941935 -16.044422 -14.092026 16.02409 -1.1237048 18.727406 17.430996 -13.905001 13.713879 11.959955 19.92424 0.36275718 0.34664088 -6.5920224 -2.6795287 32.07505 11.111051 -18.8539 -22.589796 0.9484102 2.5965629 -10.961486 2.6495662 15.940588 9.453034 -1.0841364 0.6668931 10.561132 14.539664 5.3437147 28.453684 -1.9007025 -3.1208234 -0.8202956 4.5263486 6.1687946 11.876157 4.830443 2.6493516 -17.052221 -2.9508035 10.5628 9.849998 6.813579 -10.667343 1.2697667 0.332139 2.6250713 6.387348 -7.090044 -1.9531096 8.303304 -16.675013 -1.2441111 -0.1666155 -11.947471 -1.1358654 24.141912 -6.5646644 -9.682073 10.530776 -10.771029 12.086068 -36.217632 1.4515476 -12.397026 2.8621593 -11.95399 12.29057 3.5021076 8.112818 -11.20208 -10.457376 1.9200379 0.09932846 26.289448 -1.946651 -11.725076 -1.874939 -0.60969853 -3.5620024 6.935317 -7.629573 10.840416 5.2085037 1.1298248 -5.5801 -4.807378 15.550977 12.75858 -1.0322716 -1.4421079 1.8796468 3.6047997 -4.219164 11.493385 -19.38388 -13.018636 -5.8580837 4.271128 -11.836509 -0.2970199 -9.432919 14.595698 -2.3524728 3.111833 -12.057293 14.764671 -9.939099 -8.763505 -4.107895 4.91457 -1.0928698 8.030291 27.824265 -9.022383 -15.828765 14.35714 -5.7556443 -5.6369944 -3.6646183 -9.6176195 -3.984938 18.544632 4.553705 4.9956098 -6.0770917 13.236707 8.258137 16.925228 1.0717254 14.472046 -4.1742 9.018636 -14.286228 5.276654 1.4143417 9.38183 12.670546 |
135 | 4-hydroxybenzoic acid is a monohydroxybenzoic acid that is benzoic acid carrying a hydroxy substituent at C-4 of the benzene ring. It has a role as a plant metabolite and an algal metabolite. It is a conjugate acid of a 4-hydroxybenzoate. | -1.3948545 2.318343 -1.6076167 -1.5358713 0.43012583 -4.747179 -2.0539134 2.2260342 -1.778929 1.0228124 1.9157085 -3.024907 0.76156396 2.5443053 2.3163674 -0.42510855 1.4132866 0.5750662 -4.0787277 2.4699981 -1.942038 -2.435351 0.3009366 -4.104528 1.3002965 -0.69943017 -0.42954192 2.8574128 -1.5867008 -2.2544935 -0.7279581 -1.1812512 1.8719413 2.0941026 -0.27752814 2.8089452 1.3558515 0.9206365 0.2069113 0.8549462 -1.6894728 2.2221801 1.0975741 -2.2401543 -0.9491026 -0.88838243 3.3888228 -0.8651336 -1.1191711 2.5608528 3.4164102 0.5848057 0.94122213 1.7446992 -0.59164697 -0.3039254 -2.561791 -2.740545 -1.1490024 0.033445157 -0.6037165 -1.103183 -0.15539828 0.33347973 -1.5061328 1.1216077 0.06434324 -0.0123447925 -1.0095253 1.6751752 1.4022073 1.1742618 -0.5570208 0.64796597 -1.4288077 -1.9440819 -2.9944546 2.231382 2.6888666 2.7949312 0.9581328 -2.5369616 0.16691719 -0.30384666 -0.38775206 -1.3042217 -0.023161218 -0.54854304 2.8088157 -0.58311987 -0.3928 -3.0061195 -0.112944946 1.4083424 0.6681543 0.18583624 0.57733226 -0.8979511 -4.1418567 -0.57914203 -1.0054795 -2.0618374 -3.1827881 -1.5321182 2.190164 0.38218987 -0.97416794 -1.9152017 0.39678678 0.2609362 -0.94234526 -1.938008 -1.7004226 -1.2245885 3.0157502 -2.0350041 2.7541373 0.81543183 0.38140863 2.9117832 0.18674575 -0.38876015 -2.2010922 -1.3365902 3.3615437 -1.8086358 1.9270173 3.2727795 -0.3952943 0.6220977 2.0310173 1.6212327 -3.9959416 0.34493816 2.891657 1.9637226 -1.351979 -1.9151547 2.289681 2.4003143 -0.8744637 -0.29932204 -0.42624706 1.6702181 5.064103 -3.8096707 -0.94391674 0.9959907 -2.9517574 1.3913271 3.9630566 -2.6086762 -5.0977407 1.1078825 -0.34607196 0.5508224 2.7734349 0.025676243 0.6304909 -3.3151658 -1.0868964 -0.89086145 -0.6213645 -1.2235752 2.5489259 -1.9850465 5.5515137 1.732184 -2.3365936 -2.2064223 0.30270705 -0.3057435 3.2786021 -0.17305392 1.099526 -1.0514283 2.7750237 0.7141006 -2.551669 0.3269904 3.7595136 -1.1345891 -3.9690316 -0.35076392 1.7311814 0.24032398 -3.2762396 0.40560156 -0.8079837 0.73647875 3.9062793 -1.0409992 0.31816354 -0.36898974 -3.4916565 -0.70953876 2.8785322 -0.13239592 -0.4205505 -1.1312405 -0.9111834 -4.4187336 0.5060771 2.2005866 -0.041476462 0.088847734 1.5085702 -1.0668312 3.4722934 2.0700407 -0.38928246 3.1959693 0.647161 -0.25847784 2.9462895 0.45914996 -1.9378744 0.6223185 1.0437198 -2.1511981 0.7536023 -2.538134 -4.1907763 -0.5924798 -3.4949493 0.44042102 1.8076615 0.43916285 -0.060398698 -1.1778438 1.3340966 4.6169605 -0.000437228 -1.2298496 -1.3699601 0.19919568 -1.3637487 0.4426496 -0.18480486 -1.2037524 -0.0121867545 -1.3833828 -1.6868391 0.67795587 -0.5379291 -2.5657895 1.7331583 0.23790538 -2.2083771 1.1210095 1.9035658 3.0575218 0.6161873 0.071306616 -2.0617416 -0.030157715 1.9165047 -2.028683 0.18879673 -2.7733068 -1.0100794 -1.8224555 -2.648131 1.1525689 -3.5056734 -0.99003565 0.078481816 0.5654064 0.4174683 1.2393879 0.7080136 -0.12946476 0.5585907 4.61736 4.2129245 -1.681818 1.0246625 2.2548282 -0.23859675 0.2630596 -3.2372396 -2.6653574 -0.8509501 2.6582947 1.4725239 -2.0971856 2.0053542 -0.26788628 2.1526783 0.030745594 1.7239183 0.06431098 3.0005836 -1.1192477 0.16086149 -2.5636678 1.5995612 -1.1777805 1.9195688 2.6152782 |
21,145,376 | (2R,3R)-2,3-dihydroxy-3-methylpentanoate is a hydroxy monocarboxylic acid anion. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a valerate. It is a conjugate base of a (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid. | 1.0586351 0.8845672 1.4201244 -1.5923463 -3.2094383 -2.8174608 0.23337328 1.180842 -0.87693805 3.1055024 2.846598 -1.0094011 1.0831577 0.35700274 -0.4422663 -1.5704926 1.9800664 -0.23329988 -4.4970145 0.8511182 -3.8272538 -3.520612 -0.6772537 -3.557824 -3.0839996 0.5174902 2.0212505 3.5422292 -1.5311303 -2.2207928 -0.5596335 -1.933991 0.073968776 4.0781956 2.5503116 2.5774913 1.8081634 2.012294 -0.7877936 3.8370929 -1.8410084 -0.9150367 0.50188476 -1.6145992 -2.0014417 0.77697515 1.8077816 -0.09901501 -1.1519483 1.897578 3.6412916 0.9415033 1.9823874 1.2514577 2.4631057 1.9477203 2.0818 0.24423027 -0.8097931 -1.5157189 1.5754716 -3.0928462 1.8633784 3.089086 0.4884197 -0.14571798 2.200628 -0.4715237 0.8769845 0.05705601 0.12298188 2.0732527 -3.485396 1.0312102 -0.9841354 0.4890549 -1.3953596 -0.3666056 0.57270825 0.50855565 -1.2034526 -0.7977712 0.24669111 1.2068219 1.0939637 -1.7772382 1.326208 2.6542585 1.9981235 0.7292377 -0.9980374 -0.73574716 0.1124635 0.84042037 -0.59729564 2.553691 1.6904172 1.2714449 0.20266043 0.6975861 2.0519128 0.3704407 -0.5003029 -1.0604693 -1.7224743 -0.4315596 -1.9064965 1.8387021 0.9909141 3.0879555 -2.4140422 -2.3130765 -2.4596753 -1.8512266 0.9581355 0.39358994 -0.3309796 0.6088664 1.5779486 1.3845724 2.0092206 -0.8187997 -1.4155189 -1.0335627 -0.1342659 -2.4908984 2.6234534 3.537728 -0.034899846 3.0891953 2.3161461 -0.46757308 -3.7002792 1.1907327 2.6937766 0.8622964 0.549739 0.85192066 4.6357937 0.2378659 -2.665903 -0.84613127 0.5266535 2.5131373 3.7068121 -5.2670107 -1.1956758 2.0083303 -1.572567 1.1529824 -0.386041 -0.9802332 -4.181887 1.4530762 -0.07320969 0.485375 1.4866176 1.9755807 2.5933275 -0.32837325 -1.6617767 1.3383938 -1.633148 -3.049543 -0.42187077 -0.9656971 3.6193917 2.3813565 -2.6996067 0.11018913 1.0027814 4.2780547 0.6657983 0.29967374 0.4522472 -1.4332869 4.734017 4.157156 -1.7307901 -2.13558 2.4173028 -1.2152025 -2.3716903 1.4900807 0.5780426 -0.7965394 -1.5888083 1.1491708 0.92982316 1.4015752 1.9652079 2.861344 1.1387318 -0.83783865 1.1818635 2.3410592 1.534951 -0.46612564 -0.026265688 -0.27510452 -1.3419783 -0.24010208 1.5285792 1.7163093 -1.4774832 0.18020436 0.7379824 -0.25993177 2.151478 1.3506035 1.3181871 0.3915288 0.04922589 0.41545445 1.3279244 1.7748041 -2.717726 0.54471165 1.9953415 1.0859948 0.6129012 0.022991873 -1.2330045 1.60267 -4.2723837 -1.9205916 -0.58298016 1.5840523 -0.6121562 0.16941187 1.030169 2.6415465 -0.82876635 -0.9262366 1.2170862 -0.03846109 1.9852679 -0.96098405 -0.49092332 -1.3175436 1.5172408 1.7833815 0.65241325 -0.93158174 1.8570178 0.45644802 -0.15716651 0.5472268 -1.8529149 0.60614026 2.8785167 3.2589016 0.4757139 2.0427136 -1.7346028 -0.47188044 1.3759253 -1.562512 0.38416466 0.54608727 0.62505436 0.2630213 -0.92777145 -1.2351478 0.20363507 0.43450224 1.9331018 -0.18751988 3.3758194 -1.1116084 0.6171987 -0.45656818 1.3534935 2.3604367 3.4657454 -0.3220676 -0.83250785 0.0036705881 -0.6903035 -0.8608951 -2.3207076 0.03403023 -3.1775184 0.24251975 3.1675212 -0.45999682 -0.5471462 -1.0591664 2.2493958 1.2328366 4.769601 0.8390287 4.3306513 -2.6899962 -1.1068723 -4.51421 -0.9763768 2.6850028 3.134256 0.7464561 |
5,282,775 | (17Z)-hexacosenoic acid is a very long-chain monounsaturated fatty acid that is hexacosanoic acid having a double bond at position 17 (the Z-isomer). It has a role as a human metabolite. It is a conjugate base of a (9Z)-hexacosenoic acid. It is a conjugate acid of a (17Z)-hexacosenoate. | 3.038812 4.037474 1.4490125 -8.346849 1.8476492 -4.6798134 -3.0063603 6.8409286 -7.236458 4.7779627 6.258921 -9.660354 2.4490767 -3.4895635 -1.7758031 -5.2336097 -0.63678783 7.4776745 -10.45071 -1.1063769 -4.891325 -3.5061479 0.71750426 -15.973459 -2.7464175 9.593529 0.7101509 10.719948 -7.143138 -6.315569 0.7827336 -5.5926065 -0.40810955 7.196457 8.606305 7.614333 -5.995859 16.800606 -2.5318918 9.049364 -2.1175332 -11.20113 -0.6716263 -2.1980937 -12.11992 0.6956089 -3.185907 3.717228 -1.2063051 7.0694814 7.9309077 5.025253 7.490454 7.552249 4.596991 -9.179778 0.98680127 -1.6674843 1.8311923 -4.1835165 -1.7447883 -13.04876 0.32941392 15.413781 7.4449043 0.6127805 -1.2343724 -1.5339742 4.4406705 -4.166894 0.7271013 -2.8938615 -4.9645667 6.7248945 -2.0701914 0.63234633 -0.67793643 7.2537875 2.3558216 1.1540419 -7.739509 -1.9584231 1.1923192 9.344672 2.261026 -0.42968893 2.5835345 3.0078409 13.792697 -8.002161 3.1795135 8.3995 8.281468 -1.9104521 0.73884773 -2.0662165 1.0396068 -0.4013813 6.1899366 8.97231 5.899274 5.2557745 -6.340838 -0.7892802 -10.719409 7.4781804 1.7714205 2.0359366 5.366541 10.476476 -5.3538365 7.7562175 -10.415356 -2.8684375 0.3141965 -1.0142677 -2.1010642 5.416817 7.098281 12.263081 14.188755 4.629171 -6.3033004 -0.46758664 5.062624 -18.181341 7.715936 12.853284 0.35852325 7.7541842 13.769989 -9.578259 -4.2418485 3.8825126 7.972987 -3.8672736 5.9557166 3.4615045 16.162472 -0.30273718 -8.193776 2.0175457 1.1401469 5.985374 12.486023 -18.661745 -7.055516 12.808999 -10.4013195 1.2722201 2.813884 -1.2632855 -8.841085 3.777982 -6.2591124 4.4972897 6.2843966 12.290612 17.828579 -0.7959988 -12.597348 3.6567101 -6.2674747 -8.55828 9.412552 1.5779768 5.9962344 12.197186 -5.2079945 8.817898 4.611362 9.661535 -1.459262 1.7704108 -2.8172886 -0.30468762 16.045925 5.23152 -14.704155 -14.333893 1.7097154 1.6112407 -5.5205507 1.5463371 9.395526 6.0638685 -3.4272342 0.008976579 6.3721075 11.090784 2.8577538 15.155711 -3.5472832 -1.281904 -0.5549475 2.8920588 2.105393 8.392715 7.374413 2.1212077 -8.17491 -0.34637305 3.895639 3.6580276 1.6358382 -10.186119 1.3221629 -0.44764727 0.73302937 0.004643075 -5.460532 0.42746204 7.1310444 -12.467611 2.422372 -3.3962271 -8.165504 -3.4381266 10.693992 -4.9498897 -4.6156487 8.499545 -7.0173244 6.121842 -22.07411 3.443936 -6.4773946 0.25591266 -7.959676 9.138142 0.41293263 1.9164932 -6.4043374 -5.2581754 0.5444488 0.81782866 13.521308 0.0404818 -5.6166534 0.33246273 -2.2130764 -4.1548553 3.4698038 -2.3499725 2.8251083 4.3877716 3.038619 -2.9169846 -5.57144 10.213085 8.080721 -1.913735 -2.229522 2.9564402 2.0912287 -4.1821365 8.516252 -8.843416 -9.196524 -6.255543 1.9811594 -7.31093 -1.76849 -4.985272 5.6387167 0.23362568 2.0235553 -8.909992 9.243264 -3.7978084 -7.2989726 -4.6652536 1.95275 3.601754 -0.99719566 13.935436 -5.255592 -4.1560073 8.482822 -6.3779783 -7.664276 0.05255759 -3.3052971 -3.548624 9.775537 5.552407 1.9439943 -1.3785282 8.258759 7.9927645 9.75962 2.4836357 6.400697 0.24705073 4.3307114 -7.3487396 7.619979 -0.4046884 5.195267 6.160686 |
5,282,449 | Pibutidine hydrochloride is the hydrochloride salt of pibutidine. It is a H2 receptor antagonist which was developed for the treatment of peptic ulcers and duodenal ulcers. It was in phase III clinical trials in Japan (now discontinued). It has a role as an anti-ulcer drug and a H2-receptor antagonist. It contains a pibutidine(1+). | 3.399877 8.408172 -3.54907 -5.157371 -0.48821467 -1.7214398 -9.440402 5.5804486 -4.3438926 4.4811406 9.016487 -8.997058 -0.7941442 9.290646 1.6917412 -1.2163169 8.579967 2.9674902 -10.427091 3.5673065 -4.860197 -1.1934484 -7.531157 -7.241823 -2.373575 0.65503097 0.69313323 11.391258 -4.435822 -4.1237283 2.2711513 0.34780836 2.2885132 5.073478 6.1365147 3.4069152 2.177817 3.9740872 0.25568223 -2.8145401 -3.2413592 -1.1249874 1.8665895 -4.0905056 -3.5936427 0.08151289 6.8869486 -4.918465 -2.153308 3.1901205 7.0761366 0.86730254 3.7182217 3.82915 -1.9143915 -0.33786577 -1.1584654 -1.6964694 -4.893461 -3.5132022 2.8051937 -2.9729757 -1.0218403 5.589386 -1.186149 2.157605 0.6112658 1.6773086 1.5677195 1.9789414 1.4814674 -0.032826893 -4.4061985 -0.38778 -1.6403236 0.62870276 -1.700514 11.112208 8.973766 8.364192 -4.6417384 -5.411737 0.71412593 5.8331594 2.1028802 -2.4385474 1.0989478 -0.86495364 13.5713825 -7.223745 -2.8570654 -4.7066817 -0.41532692 0.1483615 -2.88541 3.7712479 -0.89428747 -2.328258 -4.1830206 3.3349996 -0.6514841 -5.5269337 -8.604782 -2.702263 2.3594995 2.0794394 1.2735895 -3.8344324 0.76714814 5.105452 -5.556674 -1.5309293 -4.9910855 -0.37334606 8.722841 -4.6439705 -1.0415787 2.2110758 5.457027 9.485723 4.192875 -2.390908 -6.2818217 0.15488425 9.190093 -9.559624 11.500166 7.7725825 -1.0601027 6.977748 7.369992 -0.8041194 -10.896972 7.660782 12.170804 1.2799021 0.74513876 -1.9437652 5.4324903 8.08495 -1.3070856 -2.6289465 1.652076 7.279146 6.6678247 -7.566535 -5.0939674 8.63596 -7.830224 1.3404639 5.9899726 -1.6769145 -10.085843 0.47303665 -3.90759 -0.60956794 4.9480953 3.656356 6.045384 -6.852753 -4.5089083 -0.8673879 -10.709207 -5.5132575 5.781104 -7.364949 10.495224 6.450556 -0.68237257 -2.9374828 -2.0360634 -1.7523434 7.590479 -4.0169916 1.6159163 -0.8367334 1.6749961 -0.29109183 -6.2774024 0.87196314 5.190289 -1.5367754 -3.5133107 -1.2087399 7.2447 0.4195016 -0.35644305 3.4865923 -1.7022419 1.4949814 8.552984 0.81399775 3.0158334 -1.4695863 -5.500566 0.9258021 -1.069473 -1.7271441 0.46334678 -0.22881162 2.8124964 -6.9968076 2.1016681 3.312463 1.2775495 3.7817318 1.5172408 -3.6075377 3.8882947 4.0711956 -1.662171 6.1373253 4.0981264 2.9637344 6.23743 0.43177813 0.7500562 -0.24459551 -2.07906 -0.1499123 4.245764 -7.914388 -8.490185 -3.4823864 -8.411134 -0.7021129 4.6755114 -6.527497 0.4827874 -2.8040981 -3.489696 4.583197 1.6541159 -2.9806385 -1.1649934 3.6657116 2.4687412 -0.281608 2.5831218 -2.5065036 0.671935 -8.591449 -6.382181 -1.3796141 -1.762498 -0.30861855 5.161211 1.8545454 -3.808535 4.922408 6.902607 4.696474 8.507001 -0.38277614 -5.776462 1.0352026 6.8012147 -9.730881 0.06083119 -8.935162 -2.2401888 -3.481859 -5.350259 5.3487277 -4.844968 -0.12617534 -0.09015568 0.22536024 3.8310256 5.329865 1.4778347 0.4447614 1.692523 6.3468237 11.981442 -2.7046208 -0.17703995 -0.15532355 -1.5312328 -2.1473348 -8.886376 -5.9094415 -6.752652 3.465053 5.302398 -3.5244217 2.450832 -2.752392 4.6103263 -0.37475836 2.1445448 -0.24918017 8.3034115 -1.7515503 3.5258913 -6.3168416 1.8936579 1.3585851 -3.023605 3.4887013 |
441,102 | DTDP-4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose. | 4.880069 12.759322 -2.7558377 0.29377064 -1.5497906 -13.163231 1.8632178 7.934579 11.980095 4.0162005 6.817351 -7.6727996 -3.6688955 16.185453 2.117333 -1.6530021 9.586072 -0.5636343 -23.662327 11.741611 -7.2493606 -14.67784 -11.785873 -1.7582495 -9.536332 -0.63214517 -1.2752504 11.74189 -1.7970425 -9.393641 0.90862346 0.022684172 2.938661 9.3330145 15.1666155 2.850098 1.0110315 8.773691 -5.422514 -4.9136515 -5.78269 8.235995 1.9636817 -7.6278334 -7.3230667 1.0057008 3.3161018 0.69329405 1.8621498 4.9565983 11.260625 -7.2617383 6.1986074 5.3204236 8.329083 -1.7560076 -4.459053 -0.85479367 -8.9772415 -3.2013183 3.9114406 -2.0928698 2.779432 12.250788 -6.226103 -0.94709074 3.0584035 7.131382 4.37222 -2.5876064 0.38662136 3.3812435 -13.262473 4.1604576 2.0448544 -1.9604063 -12.633267 10.86731 6.2213917 6.762706 -5.68109 -7.2996593 1.9515334 5.3100066 -2.549624 -3.5495284 10.465197 0.74811107 10.452633 -8.682017 -2.4086814 1.0975065 2.1703026 1.3514206 -6.935315 3.8153253 9.028704 -0.5284684 3.083647 -3.000423 4.5940127 -2.4728372 -13.315526 -1.3581235 7.802372 1.0985384 1.1928692 -6.0365844 0.0682707 11.180582 -10.093087 -0.6085025 0.060273286 -1.649786 13.164143 -4.145791 -0.47212508 -1.7434074 9.001041 6.372632 8.20427 1.6482005 -17.131115 -2.420712 9.028434 -15.876159 16.664837 6.5919924 -3.5080512 11.687161 5.2334576 2.6631503 -16.719656 11.970335 21.725103 2.200463 12.501072 2.6831455 12.809498 16.666412 0.060499407 -3.3180385 -2.8756866 5.9115496 16.882689 -6.4664645 -5.877703 17.236197 -11.70753 -0.0028121695 8.22438 3.2540867 -21.003891 -0.29960358 -2.139788 3.4517038 14.898835 10.680613 9.673875 -8.0985 -9.127998 0.35835746 -18.673645 -0.9647733 1.7241513 -7.6126 22.462477 7.919606 -12.731231 -5.2654424 6.71634 8.198605 9.106358 -4.6980276 -2.9192643 -3.9811187 13.35323 8.051637 5.0940914 6.508815 -5.8865194 1.5962691 -6.831829 -0.6222474 5.5275817 -4.070345 -1.6235552 -1.2476168 1.378212 -4.184665 7.450845 6.9309263 2.7790356 -2.1503246 -1.0942022 5.7828636 3.1564972 -4.7322927 -4.594096 2.688188 -3.1647143 -5.4066787 6.2988267 11.0935335 7.628707 5.2984185 1.6753621 -4.955794 5.5902777 8.886235 5.4944224 1.4258165 -4.8285713 2.13795 -1.4558564 4.3321977 1.7419648 4.8780766 2.8343713 -3.0203853 -4.6894403 -9.610243 -3.748383 3.7660458 -6.9100065 -10.356891 -5.1595325 -2.1206918 2.5701993 -3.2857673 1.7741435 6.389542 1.7094125 1.0968931 -4.9208245 -0.96038306 8.130211 -2.0271363 -5.6132436 -7.780451 0.3436787 -5.0879 -5.782092 -1.1978693 5.258585 -2.9262395 1.6636163 -2.0273569 -1.7213798 -3.730513 5.8606524 4.378827 0.50454617 2.4836273 0.9658363 7.634768 0.54555535 -12.634974 -2.5091236 1.1700734 -5.9368663 -2.6988904 -5.486567 0.6655732 -0.97695684 -4.0477786 3.8462129 -0.6557751 2.6509237 -1.5869972 4.2446365 1.5345721 2.794438 -3.9651742 12.0587 5.0724688 1.5919567 -6.5982313 0.4365782 1.0900744 -1.5332524 -7.933414 -5.5756955 3.589216 4.269007 -11.7143545 -4.8771653 -3.7461839 8.996635 1.0590173 0.025243893 -8.51623 16.219467 -4.558379 -1.0165153 -11.251338 -3.7484946 0.44919306 1.8903161 7.1110516 |
53,484,027 | Caerulomycin J is a pyridine alkaloid that is 2,2'-bipyridine substituted by a hydroxy group at position 4 and an (acetylamino)methyl group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a monohydroxypyridine, a pyridine alkaloid and a member of acetamides. It derives from a hydride of a 2,2'-bipyridine. | -3.1433542 4.9598575 -1.9878626 -2.8115602 0.8044065 -4.767981 -5.030508 3.2272515 -1.3448741 1.7833536 3.4282546 -4.81459 1.2600935 6.107998 2.799398 -2.4326832 1.2100446 0.49659675 -8.309842 3.5427144 -5.006894 -3.0173154 -1.5509523 -5.2025313 -1.5256908 -0.22181524 -0.31013122 4.0343304 -1.6653125 -4.6348104 -0.45080855 -1.0303224 3.3828979 3.2776256 0.8312108 4.937368 2.4485753 2.8287818 0.9451719 0.7798061 -0.59627163 1.3738333 -0.4231555 -3.143828 -2.8489385 -2.0985126 5.250117 -1.6615353 0.10394747 3.2507534 5.6975927 -0.3633266 3.4439268 3.9427881 0.31397563 -1.9289176 -0.56617635 -3.3555512 -3.7635283 -0.28607947 -0.88530016 -0.23201011 1.1457558 1.255321 -2.6507082 1.460113 0.04412613 1.527601 -1.1802173 2.471755 0.6804747 2.8417418 -3.9090424 -0.81064934 -2.3562074 -0.2737973 -4.9141245 3.5324535 4.7224107 5.3373785 0.30493107 -3.7902591 2.0961876 1.9779813 -0.75311303 -0.98103064 2.1517031 -1.1564864 5.1521034 -2.7885613 -3.3315103 -4.085339 0.5075259 1.3824984 0.21630813 0.8844937 0.362261 0.009339146 -3.8264697 -0.17422687 -1.9035126 -2.7639716 -4.6250978 -2.7718809 2.972817 -0.825575 0.4083395 -2.8369293 1.0427272 2.9002266 -3.2795343 -3.9797013 -4.4999194 -2.2070892 5.5110617 -3.2580001 3.625333 1.7158978 1.8254442 5.406339 2.7861135 -1.759532 -5.534906 -1.8047075 6.6946425 -5.544684 7.40547 4.4743886 0.45336777 2.8848836 5.0490522 0.62386894 -7.071617 2.3986819 7.936408 2.3071015 -1.1160226 -3.9281836 5.52951 6.613511 -1.4669008 -1.8445324 -0.22147144 6.043578 7.795109 -6.4076915 -0.9371989 2.3240032 -7.1826477 0.77441937 6.6109657 -1.9361798 -11.935269 1.4712007 -1.3378228 -1.7479141 5.0128074 0.5830743 3.1319265 -7.3660984 -2.02485 0.3961118 -5.3380256 -2.716135 5.189686 -3.9670577 7.3103237 2.7160823 -2.010079 -1.725417 -1.2735642 -1.7524656 6.000356 -2.0235174 3.10548 -3.6680162 4.4404354 1.9119111 -3.1016233 -0.5177601 4.734725 -1.1988121 -3.1603289 -0.854727 5.154237 -1.3132553 -5.246772 3.131741 -0.70877504 -0.63047916 8.220929 0.26605737 -0.40561306 -2.5170128 -3.917753 -1.18628 1.6764786 -0.886991 -0.6697726 -2.2129328 0.9618829 -7.051042 2.15316 3.133326 -1.3716075 2.702835 0.7159704 -1.5669497 5.4009724 2.8666878 0.69797266 6.4440746 2.9423246 2.7322667 4.9899144 2.841469 -1.9478828 2.6299052 -1.4545858 -1.5021877 2.0606782 -6.9108973 -5.434612 -1.9405471 -5.437012 0.50794953 5.128651 -2.7347476 0.5417584 -3.6275334 -1.7254665 6.031187 0.82303137 -3.4017255 -0.49199 0.8976585 -0.372469 0.38044578 2.3536386 -0.024277478 2.1437018 -4.396777 -3.4691956 -0.678208 1.0491397 -2.64826 3.9118483 -0.040617216 -2.8660436 1.6587559 4.4936 4.006548 3.4968529 0.15784481 -4.1561356 0.49331972 4.528271 -4.654162 0.3284147 -4.898203 -0.74649173 -4.061879 -5.797175 3.4831922 -5.888825 0.23039867 -1.7408813 1.6005882 1.8404955 1.9553971 0.77253175 -0.1315049 2.365157 7.153498 7.8018503 -3.4020205 2.9387906 3.0171297 -0.19840023 -0.9519372 -5.298929 -4.2173543 -1.982868 4.792202 4.467669 -3.0881658 2.1254253 -0.30334863 4.3307695 -2.131515 3.2586317 0.5891228 5.2053294 -3.1387045 1.4721298 -4.012949 0.62881947 0.96246934 1.3573674 2.545045 |
5,288,377 | Beta-D-GlcpA-(1->3)-beta-D-Galp is a disaccharide consisting of beta-D-glucuronic acid linked (1->3) to a beta-D-galactose residue. It has a role as an epitope. It is a member of glucuronic acids and a glycosylgalactose. | -1.689111 6.408228 2.7430654 -0.195027 -0.40390956 -17.95748 2.0260158 -0.56589675 10.234965 3.0147512 -1.8546972 -4.6870766 -8.266979 5.695314 3.5609956 -1.649209 4.309643 -6.36566 -19.090036 9.249039 -4.8195653 -11.69973 -8.249082 -4.6777816 -7.088146 2.4761388 1.5841336 4.225059 1.1000435 -3.7174897 1.0218186 -0.35975394 3.4624329 7.9060435 13.946746 0.5844351 -3.9063914 7.3155637 2.4751587 1.0556667 -10.013494 3.1949272 -1.7129637 0.8820357 -2.508632 0.6941832 -0.7624531 5.131311 -1.7784123 16.59098 5.367701 -1.9519147 7.4307914 0.82454884 11.970645 1.4114829 -3.7439666 7.4010453 -2.6839938 -1.4386977 3.6545985 -6.2935653 0.5546703 4.593749 -5.7399173 0.08777152 3.2233458 4.546469 -1.3234489 -6.2449274 1.4284818 4.3293967 -7.2726526 2.958763 0.40703434 -6.4365425 -13.21653 9.2773075 -0.5245818 2.516257 -6.2752533 -7.124653 -4.0717497 2.7842522 4.189635 -1.8705258 6.5196433 2.5978482 5.0653563 -2.564724 -0.62353307 -1.4352345 -1.4363008 2.9002945 -0.95779544 -4.258417 6.5480604 2.7396708 -0.30761206 -3.600711 7.041747 -1.4031804 -11.146331 -0.25114787 8.397901 3.5881736 -1.2603579 1.8274295 1.0456527 2.2963395 -5.692492 4.764847 4.183583 -2.2180715 11.110545 -8.431439 -3.0525677 4.764928 8.584993 6.7205987 7.536058 2.1644921 -9.420053 -4.134248 4.3348837 -14.717164 12.50649 6.6819987 -11.156024 5.994142 -0.4491471 3.3476076 -8.842739 11.865565 18.183313 3.9297218 4.797005 -2.3244143 12.575007 10.611953 -6.463706 -0.14160484 3.8746355 3.0962818 17.678776 -5.7767067 -7.1594515 11.838167 -9.681082 2.1707401 7.921403 2.4728894 -7.0704494 2.186755 0.18871807 5.324388 15.523498 6.6377926 14.749498 -4.090117 -14.894691 1.4019963 -5.945183 -0.37540534 3.9202476 -2.7095957 24.178679 5.955632 -8.39108 -1.1218886 6.3215914 8.818367 6.797393 -1.6172141 -2.3469517 1.510948 9.858892 9.520334 -2.6815326 -0.034039177 -8.405232 1.2208227 -9.621813 -0.3671162 1.090962 -3.1620135 2.891143 -7.290341 2.3390255 -1.2858852 6.3954678 4.331299 2.6247184 5.5719714 0.14498614 6.182583 2.5006182 1.3947287 1.3637642 0.81325734 0.600476 -0.5037711 4.489786 10.879702 3.8471196 -0.31706256 -1.3106165 1.0419539 0.6730913 7.0033712 2.0560853 -1.1077842 -6.4680614 -2.694202 -2.84226 6.292783 -2.185876 -0.1618456 4.1958685 -5.530004 -2.3271513 -2.4348273 -0.9764129 7.9675107 -3.049307 -8.662249 -7.4143662 2.306529 3.917659 2.5678592 1.0243598 2.8230088 2.2513208 2.475382 -2.4865682 1.1052393 8.922977 -0.44369385 -10.4001045 -4.738388 -4.0865154 -2.2652302 -2.400905 0.11257562 6.4033384 1.3239836 1.4876282 -5.1630926 -2.420629 -2.6207776 3.5378354 2.6051462 -6.4930735 5.260538 6.2065053 7.622442 0.6191522 -12.128417 -4.9720826 3.6618874 -6.5170536 -4.7251105 2.2148185 0.4779056 0.5386574 -3.0869777 6.557295 3.218985 7.383853 -0.7593432 0.43954316 1.162162 0.99801135 1.3309621 12.153058 11.81993 -1.0587101 -5.440524 4.5970325 4.918994 0.5917556 -2.8993132 2.3036816 -0.6731052 7.566743 -7.2616453 -4.986124 -3.6667352 9.774562 3.3984294 3.707846 -5.6063523 13.849972 -1.2990564 2.291878 -11.887008 -1.1785216 -4.2836256 7.23306 2.962579 |
29,927,686 | Scutellarin(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of scutellarin. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a scutellarin. | -2.7656007 6.0858364 0.115524456 -3.0939813 -0.24885958 -17.142088 -5.0166736 3.6946561 4.3192883 2.672104 7.243364 -10.275033 -3.6758764 12.884718 8.131865 -2.4910424 6.588886 -2.458368 -19.945711 8.848203 -7.146851 -11.197827 -3.0271297 -8.588457 -0.525244 0.8237791 -0.4312245 9.414161 -2.653615 -4.173382 -1.1824669 -1.9656718 6.4957247 7.0478272 7.1954064 4.530776 -0.19114375 4.9084396 3.3509011 0.31588662 -5.747709 2.548467 -2.0659008 -6.7033944 1.6204362 -1.4035021 8.421181 -2.6437166 0.3230187 13.897585 9.917039 -0.67219555 6.2290883 4.850792 4.367096 2.7942588 -7.7791495 -2.4491336 -5.3942566 -0.7273837 -1.7380029 -5.250821 -2.6590526 1.4454262 -3.024634 0.59927166 2.5287933 4.4446926 -2.1461563 1.6975083 4.581109 0.5521661 -4.076675 2.2254739 -3.7582955 -7.44513 -14.194286 14.105181 7.5606394 8.357978 -2.434479 -9.889476 -1.5682352 0.8871672 2.450607 -2.0750828 1.959454 -0.19501844 10.629992 -5.198922 -1.8258234 -8.413994 -2.5052073 1.1645448 1.0269599 -1.1672362 4.442531 1.528549 -5.528829 -1.6592361 2.3295224 -8.983302 -12.61936 -2.5222514 9.340514 3.031246 -1.3278863 -4.530057 2.8919277 -0.8152937 -8.034891 0.63477135 -0.17169106 -1.2353057 13.905406 -7.6873493 0.07045679 -0.5514369 7.524451 10.271708 8.347727 0.49268904 -9.438642 -6.364416 9.97397 -12.961664 10.5366335 9.328782 -10.005216 4.0103726 2.6237204 3.1139433 -11.539222 5.8586345 18.41837 8.098769 0.81362057 -6.103879 8.976808 12.36723 -5.0079107 -3.9280877 0.32393286 8.476072 19.065765 -8.266594 -3.374391 6.0709476 -10.007128 0.5021907 13.168547 -2.446933 -17.529812 2.2519577 -4.7136726 4.87494 12.306969 3.2603207 5.4513307 -10.098916 -9.645412 1.8719709 -4.2628903 -4.095228 12.146637 -6.0424385 22.338915 7.4523215 -6.502076 -5.1348186 2.4108374 5.820825 9.516441 -3.3507876 1.3849696 -0.17728597 8.791429 4.625321 -4.8740935 3.1929696 1.7481635 -1.7285168 -13.912028 -3.3170645 3.8020608 -4.3376207 -5.4889693 0.31067145 0.2872725 1.5099539 9.607486 0.95145625 1.5634131 3.6598434 -8.758769 1.5817308 5.10439 -1.0289148 -2.018521 -2.44714 1.0915059 -9.811968 4.177587 9.289674 0.89878786 -0.5923438 -1.094657 -0.9111804 5.691628 5.9495177 -2.1396112 5.4256988 -2.8918588 -0.4705446 3.3517869 4.520483 -2.5221884 4.2807584 0.008200884 -6.1512265 0.93823695 -10.446174 -6.7776995 0.4451456 -7.144996 -5.1206446 5.466732 -2.8710184 3.3000636 -4.351426 3.775133 11.125903 3.278914 -1.0530734 -5.3928046 -0.13867389 2.3262064 0.6037937 -4.028574 -4.4843793 -0.41897973 -8.331454 -7.4558353 -0.5059892 5.4126816 -2.2472255 5.1828523 -1.9820307 -4.1845884 0.94809186 3.0672836 7.5855966 0.94427353 3.1239438 -1.4909616 3.2685153 4.1699796 -11.75631 -0.46347886 -5.511234 -2.6288502 -6.8321815 -3.528517 5.4554415 -8.127483 -1.3629285 0.6790912 2.4653475 4.844984 5.415416 4.9506526 -1.5937085 1.2331192 12.94148 15.562378 3.1442404 5.5034423 2.7397227 3.1771407 0.77492875 -8.355817 -9.081467 -4.7263145 5.8368516 9.113551 -7.9023848 1.1574562 -2.5115545 12.107114 3.2454715 3.387283 -1.219669 13.545641 -2.9982457 3.5458152 -9.739251 1.3067176 -4.712166 6.1808085 4.656394 |
6,657 | Alpha-aminobutyric acid is an alpha-amino acid that is butyric acid bearing a single amino substituent located at position 2. It has a role as a human metabolite. It is a monocarboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid. It is a conjugate acid of an alpha-aminobutyrate. | 0.061692767 1.2467374 -0.9618702 -1.388305 -0.5313801 -2.303113 -0.6087171 0.97376513 -1.6250246 0.22439104 1.5977246 -3.5551336 0.31496584 -0.2827807 -1.2864177 -1.0329788 -0.78699625 -0.6500933 -3.5009942 1.5752772 -2.0464716 -2.1283462 -0.3399911 -2.0051048 -0.74597836 0.50515497 -0.1392739 0.54809844 -1.2688648 -2.2855675 0.37520677 -1.2503278 0.31233972 2.0709393 1.5766646 1.3670789 -1.0864965 1.719517 0.86743766 2.2591076 -1.1588225 0.18166663 -0.7303151 -0.636965 -2.4451606 0.37026238 -0.5255887 0.732956 -0.7199729 1.9180732 1.3479043 0.6368009 -0.34666604 1.3770822 0.62594795 0.31224555 0.4514645 -0.013476253 -0.5210146 -1.3185638 -0.764773 -2.3502724 2.1032133 3.4263902 -1.4763898 1.4886979 1.4388903 1.101841 -0.54882705 0.95994055 0.32146853 1.2672945 -2.0962682 -0.60162646 -0.94143045 -0.3051973 -0.73578393 0.9041664 -0.001686275 1.6931539 -1.8293614 -0.5790676 -0.35455137 2.0490115 1.418578 -1.5331702 -0.3029489 0.8307209 1.8709414 -0.026791915 -0.15661624 0.23352751 -0.572292 1.0663629 -0.21251416 1.3334227 0.3844657 0.0052459985 -0.99351716 0.11389076 1.1633388 0.23402572 -1.0593406 -0.8688662 -0.65928423 -0.5767065 -0.17794496 0.66552 -1.0083287 0.35287 -0.5681287 -1.3884814 -2.0485928 -0.47816044 0.09393287 -0.16326022 1.1927102 1.8582783 1.3731974 1.7984991 0.3868342 0.18657741 -2.1661644 -0.2741732 0.65770614 -1.1162597 2.3563454 2.388476 -0.2580033 -0.4012884 2.9483101 0.40823314 -1.8127046 1.6882857 2.2984514 -0.029674992 -0.24719404 0.4639383 3.764181 -0.13623022 -0.59365183 0.22674495 -0.47559366 1.1221204 3.1529 -3.0280707 -1.5435822 1.749969 -0.94856924 0.9748447 0.26901168 -0.4555964 -2.5932631 0.78965086 0.13632473 0.67571986 2.4589126 1.631826 1.6188799 -0.8078224 -2.007998 0.052044638 -0.7918202 -1.6858928 0.44807392 -1.8824607 3.7361987 1.7214882 -1.13022 -0.0536796 -0.21525349 1.9699947 0.79468554 0.3765273 -0.79439425 -0.21162874 4.2173905 2.146105 -2.2173877 -3.4279292 1.2592648 -0.8925789 -2.6464272 0.059222188 2.4887402 1.1877174 -1.303778 -0.49334484 1.4721632 1.0678128 1.7121567 2.1756651 1.0884686 -1.4252945 -0.15702736 0.48254 0.95119035 0.821754 0.4651238 -0.8251538 -1.594667 -0.6110929 0.5360958 0.9202881 -0.13397664 -0.23626208 1.3429003 -0.056725916 1.3976158 1.2235155 0.42984247 0.2972011 0.36399102 0.032794952 1.4497899 0.7325182 -1.4369006 -0.67110604 1.4587138 -0.122033924 -1.1296275 0.773299 -1.6854414 1.7863334 -3.8724105 0.4190666 -2.0630825 0.5443206 -2.011347 1.4462425 0.2048611 1.8590293 -1.3566195 -1.3613296 0.94593555 0.7803633 1.4591197 -0.3559074 -0.553438 -0.89579785 -0.16562788 0.3818829 0.74620175 0.35709208 0.09619719 -1.2946438 -0.30552638 -0.82843196 -1.5849432 0.115468234 1.7589194 0.8952124 -1.0882292 0.72758615 -0.6927175 0.16100322 1.6013172 -1.4272414 0.30758935 0.14712697 0.04383244 -1.4981141 -0.48063678 -0.52852273 1.2082794 0.3101978 2.0467205 0.28791296 2.0327842 -0.6002555 -0.5407003 -0.6271423 0.9708171 0.8145238 1.4988523 -0.24320455 -0.42183596 -0.10625577 0.23852637 -0.98013693 -2.0410557 -0.44404322 0.5119447 1.1359468 2.352891 -0.62615746 0.8783967 0.14714114 1.2901433 -0.11408803 3.4379096 -0.8746172 1.6823952 -1.6137494 -0.7072402 -2.4253488 0.038158223 0.29231524 0.7925367 1.4245762 |
6,922,965 | (-)-ephedrinium is conjugate acid of (-)-ephedrine. It is a conjugate acid of a (-)-ephedrine. It is an enantiomer of a (1S,2R)-ephedrine(1+). | -1.875035 3.3634596 -0.3816464 -1.7526481 -1.344238 -2.811665 -4.074874 0.37182835 -3.8704264 0.9128645 3.4110868 -2.6810913 0.8508 2.970227 1.8551913 -0.47000146 -1.4791458 -0.3351562 -5.0116806 2.6906085 -4.0731897 -1.0562727 -1.4492738 -2.843327 -1.729697 0.24956527 -1.2218622 3.510501 -0.5420203 -3.169077 0.41315395 -2.7104254 -0.011296585 1.1598918 1.3045933 2.3112555 1.5039233 0.6530567 -1.4133394 0.34933752 -2.650427 0.14405449 0.30121693 -1.5371475 -1.7169397 -1.7571812 4.0175114 -1.2810355 -0.7876763 2.1623425 4.333142 -0.1388066 1.305108 -0.09210427 -0.39979476 -0.5804792 0.41633776 -0.62732303 -2.5447454 -0.28127962 -1.0204607 -1.0432029 1.5808758 3.5572615 0.1594883 1.7207066 -0.078198 -0.8547067 -1.2113323 1.0428972 -1.2145674 3.9837337 -2.2376072 -0.06275208 -1.200817 0.2543043 -1.6011261 2.7022352 1.5913242 4.5486846 0.53540385 -0.11456247 1.447629 0.95379794 -1.482515 -3.1409588 2.7088518 -2.265111 5.3028755 0.96078306 -1.1375474 -4.8616004 -0.22707742 0.42638257 0.59056056 3.1459491 -0.9683007 1.0434554 -3.8040662 -0.38956067 0.37710917 -1.4088092 -2.2059824 -2.4106743 1.6968799 -0.23375963 -0.60782427 -0.49822754 0.17036137 0.11695984 -0.39095187 -4.785123 -3.372475 -0.8063078 3.0172415 -1.5786152 1.2996075 1.1307591 0.38263834 1.7146198 -0.14282513 0.4414936 -2.7950673 0.7028601 3.286092 -3.9144993 2.2551522 3.7884905 0.34923035 -0.564736 3.69828 0.096030734 -4.3207107 0.6256348 1.6914027 0.4455316 -2.2816677 -2.9981089 1.3636556 -0.19485807 -2.2575257 0.6705127 0.1563841 1.9676898 5.046059 -4.6923895 0.15910842 0.22568733 -2.785261 1.4046261 3.2106638 -3.3362646 -7.788642 1.899813 0.53802246 -0.24465719 1.8266166 0.27952784 0.4141265 -3.9050257 0.21569122 0.035744853 -1.2896827 -2.4496343 1.732952 -0.31879684 5.0553346 1.7862628 -0.64176583 -1.3158185 -1.2185807 0.5162095 1.8246255 -0.16498852 0.7306322 -2.2227225 2.794118 1.1191909 -4.5656195 -3.8429317 3.0634534 -0.009737115 -2.3485992 -0.06782691 2.191251 0.50523376 -3.5332894 2.3489926 0.2910708 1.131536 2.8410242 1.1282446 -0.93946266 -2.2405105 -1.2755122 -1.1815614 2.025075 0.5125048 0.3414387 0.033318974 1.4843919 -2.9725742 2.8626375 2.1151204 0.84270257 -0.3228523 0.16221812 -0.85242903 3.104049 1.3752024 1.1255293 2.1059494 0.16981615 1.119169 1.0430417 1.4700419 -2.0393684 2.982019 0.48835403 -1.3138723 2.2860591 -4.4712453 -1.5549024 -1.2700051 -5.566303 0.1676791 2.3236685 -0.24718374 -0.7581882 1.0372944 1.2417094 4.93026 1.1378396 -0.681309 1.7481954 -1.8594508 -1.6276544 0.4030847 0.33183277 -0.23707436 -0.24294594 -1.6238953 -0.14953926 -0.30472186 1.0141658 -1.0412517 -0.590268 -0.3819092 -3.6520033 1.4352524 0.9519419 4.0280805 3.1860294 1.1292448 -1.8040302 -0.41004077 2.0089025 -2.3435752 0.40693495 -0.70910823 -0.7506207 0.1540588 -3.085657 0.434376 -2.4241266 0.022842824 -0.45963204 0.30643523 2.4122884 1.5712998 1.5700512 -2.4018905 -1.2338871 2.9350157 6.332734 -3.0288105 2.3897207 2.6002822 -0.51167554 -0.90022284 -3.4773915 -3.5954995 -3.8670275 4.7392383 4.724412 -1.2444682 0.5512413 0.9757166 2.536565 -0.05244357 2.1398227 0.880211 3.9554045 -4.7888494 -0.16588318 -3.6881893 -1.4622272 0.59635913 0.700096 1.1269966 |
70,678,986 | Beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a linear amino trisaccharide conmprised of two (1->3)-linked beta-D-galactose residues linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide. | -3.6417415 8.872155 5.427512 -0.7122839 0.7687912 -25.33184 2.8865871 -0.7860815 15.269951 5.729505 -0.77215517 -6.8204045 -12.063297 8.233935 6.3114963 -3.509775 6.740799 -11.172849 -29.855234 14.134892 -7.050887 -18.814169 -14.158138 -6.5003915 -10.976692 2.816549 3.4184935 7.4701476 2.0028827 -7.3593216 3.0551581 -2.3432438 4.103201 11.104005 21.169403 0.19313955 -6.791571 12.531484 3.3900175 0.27957863 -14.058363 4.7865167 -2.3684402 1.6353375 -3.9096923 0.5385886 -1.1076924 9.382984 -1.5463825 26.483078 8.889223 -3.8604295 12.765241 1.8578577 18.888317 0.13692938 -4.987327 12.330559 -4.583943 -3.1429791 5.6783204 -9.356168 1.573558 6.6827936 -7.780188 -0.21585438 5.5155535 5.3411765 -1.6555716 -9.703211 1.2744743 6.075592 -12.320815 5.235711 0.20912445 -8.515176 -20.865133 13.982512 -1.1725872 2.4864693 -11.048367 -9.360183 -7.043559 3.5319605 6.7878785 -2.585921 11.884124 3.455969 9.940063 -4.138721 -1.2194481 -0.50835365 -0.63993895 4.3442273 -1.9256669 -6.2689643 10.866376 4.1968827 -0.30989927 -4.5699625 11.990113 -0.7918539 -17.53771 -0.68950176 11.661287 5.105915 -1.4943488 2.9004598 2.5177484 5.7874336 -9.335434 7.858783 5.4459906 -2.987765 18.299047 -12.398084 -5.5613604 6.624629 12.825766 10.485679 11.832389 4.1723437 -14.8238125 -4.6576195 8.071708 -23.878443 19.86718 10.223584 -15.570824 10.235924 -0.11029625 5.8907065 -15.353362 20.516405 26.683117 5.5546026 6.699165 -4.364278 19.973494 17.067009 -10.59051 0.04394277 5.359038 5.6871357 27.89018 -9.418882 -10.139456 20.238844 -16.107197 2.8948712 11.367554 5.114836 -12.43861 5.012711 0.21614577 7.206651 23.361748 12.585994 24.862488 -5.5214972 -22.964384 1.2551533 -11.084051 -1.0843719 7.4346123 -3.4042692 35.31741 9.362168 -13.594613 -0.10320922 9.814903 14.101135 10.698383 -3.1319087 -4.1172023 0.97272027 16.554815 16.061743 -3.8279226 -2.1670516 -13.540986 2.791122 -12.452092 0.3119548 1.3533102 -4.8303947 4.324677 -10.554864 4.408814 -1.2951689 8.643358 6.6898656 2.99246 8.53321 0.7398003 9.830165 2.3937426 1.5452788 2.6700692 2.8579865 1.4173591 -1.9017885 6.8841615 16.625664 6.6409173 -1.3276874 -2.8442116 0.7935835 -0.20725212 10.266161 2.808643 -2.8236964 -9.599147 -4.775314 -6.601723 10.438602 -3.0960484 0.46708816 6.4870367 -8.092991 -2.9375012 -1.3452017 -0.98474777 12.499078 -5.117874 -12.32497 -11.976738 3.8907154 5.6877527 5.947919 0.2658199 3.0839448 3.3283257 2.5603015 -3.328659 1.5162158 13.570318 -1.0193633 -17.37516 -7.6532393 -4.4623303 -1.9471716 -1.0291195 -2.8568513 10.682803 3.3170168 1.9003752 -8.680938 -3.494672 -2.4131584 4.48814 4.314873 -8.492173 7.128312 8.663002 10.4369545 0.106934145 -18.49084 -8.429579 4.730801 -9.052514 -8.479872 3.4528375 -1.2123084 2.318442 -5.244109 9.2020035 6.9119062 12.634853 -2.5598238 1.4023803 1.0362085 1.3544114 1.3557963 19.317888 18.253464 -1.7847241 -8.603496 9.173967 8.298862 0.6277057 -3.5611424 2.8585973 0.028369233 12.695849 -11.488305 -7.4234776 -4.991064 15.461267 4.7435985 6.320053 -7.491458 22.012423 -1.8381581 5.5214443 -18.990326 -2.7911396 -4.587678 10.744925 5.0460625 |
91,861,861 | Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-D-GalNAc-OH is a glycosyl alditol derivative consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and N-acetyl-D-galactosaminitol residues joined in sequence by (1->3) glycosidic bonds. It is a glycosyl alditol derivative and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a beta-D-Galp-(1->3)-beta-D-GlcpNAc. | -5.359861 10.95579 6.20149 -5.8872633 -2.158522 -24.870554 0.06629044 -0.15499315 8.991219 4.5591197 4.1932354 -8.256174 -10.521884 5.407506 3.554921 -2.7296617 4.018669 -9.9168825 -28.402746 13.206662 -9.818749 -17.842518 -11.975566 -8.201045 -9.501182 2.740316 5.115766 8.000088 1.1153591 -10.115783 4.648205 -5.9238605 0.92144966 10.879817 18.985746 4.1850877 -6.4581747 12.672836 1.3963511 2.4069808 -10.621659 2.5552595 -3.3311758 -0.88496745 -5.6165195 -0.2136809 -1.1399201 10.473035 -2.075442 24.87037 10.639761 -1.595387 11.259726 2.8545687 17.218607 -0.58126926 -0.119526446 12.163598 -4.716399 -4.81326 3.6940734 -10.544567 7.035866 8.702015 -8.562288 1.8305025 8.410656 3.2340295 -1.4481521 -5.931842 0.84666735 8.064082 -12.85925 3.6353712 -3.9692533 -5.8975663 -19.082434 11.510232 -0.33773327 4.861055 -13.613262 -8.611713 -5.5958376 5.6550636 8.318254 -5.9207807 10.955979 5.700652 14.181997 -2.3614593 -1.9627702 -2.2746084 -1.0060151 5.4767423 -0.60255706 -0.9708173 7.580691 4.872553 -1.8390756 -2.3333385 12.347587 -0.094656475 -15.127462 -4.362542 6.913575 0.24778213 -5.413625 5.4154572 1.5412076 6.1485715 -9.465393 1.6117086 -0.29641068 -3.0173485 16.08691 -11.340539 -6.44857 8.805035 10.836833 10.99088 10.233051 5.882084 -14.367659 -2.9846883 7.7688437 -20.732817 20.046633 14.474844 -13.261568 9.171623 2.9561331 7.7694936 -15.993302 19.282137 23.689236 2.2397552 2.3260942 -3.8278024 24.490435 12.619051 -10.402134 -1.7311857 4.5983276 8.382426 27.188976 -15.016424 -7.473801 19.166807 -14.836034 2.0838137 8.689446 4.32176 -15.015109 6.7748594 1.8528692 5.453017 19.980354 12.7797 24.269396 -6.190109 -21.680918 0.048767388 -10.1021185 -4.8508754 7.134 -2.5854259 31.58964 7.4848747 -12.079738 3.8984003 7.7120957 15.037885 9.508493 -3.3857725 -5.3880677 -0.2763059 21.21127 19.81525 -7.723992 -9.43007 -10.088769 0.7220189 -12.553407 4.2184668 3.3437438 -2.2719753 3.0247202 -6.5873957 6.706113 2.252093 9.808405 8.541613 2.8323567 3.9884622 1.5794991 7.5474353 4.265454 3.23729 3.1268406 1.373118 0.0627 -0.42160162 7.262425 14.952902 6.8745284 -1.8400575 -2.316832 1.1594737 0.995061 7.7639203 4.558239 -3.8842757 -7.4367085 -3.4396114 -5.932586 11.327299 -5.0563483 0.7516039 8.656183 -6.082719 -2.5512369 2.0260246 -1.820051 12.149339 -8.245646 -8.000736 -10.904454 6.4968843 -0.09261124 9.444337 0.33382785 3.1801226 -0.9583232 0.89302754 0.7697476 -0.9286953 10.931149 0.60530335 -17.451881 -6.5891256 -1.3719592 -1.047447 1.042625 -5.4860163 12.877522 2.954281 -1.2967696 -7.5663595 -4.90242 0.86238194 6.802373 5.37223 -4.4872036 7.3404307 6.616671 4.115407 2.5491402 -15.075457 -5.9014897 5.1975617 -4.4979925 -8.97004 3.0322132 -1.8888202 2.8830688 -2.8789089 8.100389 6.57347 13.517128 -6.430253 1.073193 -0.20493591 -1.1208743 1.4521247 19.387098 17.880344 -2.9384093 -8.504793 7.5681 6.8996058 -1.7817411 -0.40251106 3.320102 2.140264 15.6034155 -8.7758465 -6.5662208 -1.7903217 15.229999 4.501426 9.734834 -6.8332143 21.627316 -7.603302 3.3123682 -20.31309 -5.556755 -2.79597 11.4452305 5.5615764 |
11,018,161 | Isorhamnetin 3-O-alpha-L-[6''''-p-coumaroyl-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside] is a glycosyloxyflavone that consists of isorhamnetin substituted by a alpha-L-(6''''-p-coumaroyl-beta-D-glucopyranosyl)-(1->2)-rhamnopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Ginkgo biloba, it exhibits antioxidant activity. It has a role as a metabolite. It is a glycosyloxyflavone, a cinnamate ester, a disaccharide derivative, a trihydroxyflavone and a monomethoxyflavone. It derives from an isorhamnetin and a trans-4-coumaric acid. | -3.867873 11.142223 0.71765506 -5.1774406 1.459398 -29.230755 -7.5791984 3.5262032 6.9541063 5.0434766 13.865361 -16.974724 -5.050074 23.50663 15.217758 -2.6623983 12.163878 -5.2403965 -37.346363 17.386353 -10.079445 -19.660686 -6.2812786 -14.04093 -6.3021264 0.5576371 1.0157976 18.390234 -3.108604 -8.4496155 1.3339235 -2.763898 7.977085 11.268193 16.692854 5.095655 -0.7818634 11.017043 3.6087773 -2.596542 -10.197071 6.9319243 -3.2003984 -10.62771 1.9831033 -4.6195283 10.3997755 -2.1320226 2.334346 24.805443 15.525151 -1.8193766 9.322297 5.9972353 9.352559 3.1238673 -12.565299 1.169515 -6.8161373 -1.8133876 -2.7293053 -7.456212 -3.8696408 7.2920275 -5.4342117 -0.42933637 4.033832 5.3436112 -1.0160897 -1.2433943 5.8738875 1.4961915 -9.914494 6.8433948 -4.2400875 -11.521912 -25.246763 26.036564 11.692132 14.916026 -6.0889864 -12.238291 -3.4723392 2.2014444 5.1215706 -3.5789506 2.9637015 -2.9874597 20.408157 -9.762281 -3.494231 -11.640449 -0.044140406 2.400826 1.8671393 -3.6267884 9.700215 1.3388562 -7.4729276 -2.1723409 7.216849 -12.12695 -20.192343 -3.5205033 14.233232 7.674079 -0.057556387 -8.736213 5.344865 1.604401 -11.687705 1.6257344 -3.4751408 -3.5719664 22.66105 -12.989368 -0.81592876 3.3189797 12.1338005 15.964803 14.165331 1.5035859 -14.57504 -7.647912 16.795643 -27.268246 19.743519 15.010497 -17.177443 8.7812 3.792648 3.2659152 -21.24251 12.175823 31.047781 12.732346 1.353712 -9.829987 15.266162 22.159986 -9.633195 -2.0090535 -0.75381047 9.606765 32.013348 -16.665579 -8.1768465 12.836608 -17.503975 2.355787 19.58359 -2.1793742 -27.088696 7.168976 -6.5983024 9.352334 20.484951 7.9622316 15.484764 -16.886726 -18.29744 2.600437 -7.1068544 -5.5023303 19.333096 -5.541158 37.34125 14.721002 -11.429072 -7.1146064 7.513862 14.005718 14.614997 -3.4333403 0.6762138 -0.64321804 15.443885 8.518312 -9.540181 3.730415 -0.6183531 -1.8963345 -21.975792 -5.8826766 6.2480836 -6.284347 -8.030895 -1.6742952 -0.42387456 0.66626906 13.318711 2.5840528 4.3518786 5.620839 -7.3107634 4.356488 9.357877 -2.7070205 -0.5282738 -0.97722995 2.9598186 -13.159425 7.7550077 14.434775 3.1713674 -1.9365904 -4.315458 -3.2805984 7.825164 8.525856 -2.029775 6.680151 -3.9473534 -4.2463837 2.7841318 8.324575 -2.5824275 5.231931 1.6128277 -10.283073 1.5625887 -12.149084 -10.667734 3.5916796 -12.3215885 -8.2799015 3.2290957 -1.373303 6.671986 -4.1189694 7.191545 17.350077 6.352463 -3.415804 -9.207893 -0.67958474 5.1658187 0.15025154 -11.952246 -9.574949 -2.4640133 -9.463684 -6.959338 -1.3734635 9.474676 -0.13112056 5.0997725 -6.425958 -6.504184 0.7510377 3.8441334 12.332251 -0.016887754 5.350892 -1.055988 5.559245 4.5711675 -19.658691 -2.9903069 -6.5180297 -7.3964767 -11.96469 -7.5390406 4.952856 -10.045273 -2.0846071 4.69631 4.3199053 7.4045367 6.430762 6.12677 -5.566112 0.75111336 16.135086 23.879133 7.9848146 5.455941 3.4758775 9.181542 3.0554402 -13.519373 -12.396575 -7.3549232 11.131946 14.075076 -12.435399 2.5369012 -5.1128187 19.281052 6.2553973 3.0320039 -2.4286869 23.008354 -4.0925617 6.704085 -16.661633 1.7847328 -7.1182365 8.964442 9.443439 |
7,043,949 | N-acetyl-L-cysteinate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine. | -0.47446716 0.9273398 1.2859646 -3.0254345 -1.4487858 -5.299782 0.84620345 1.1224885 -0.8531475 1.3645809 2.2910779 -1.9523582 0.14541437 -1.9837277 -0.99820566 -2.1099327 -0.92919713 -0.73473763 -1.967244 1.9829129 -3.7806818 -3.2924867 -3.2915177 -3.2909403 -1.3348022 1.1166755 2.6622055 1.4272261 -0.5058469 -3.189888 -0.6896307 -2.7917817 0.39249828 2.2037325 1.8294398 1.458394 -0.18751678 2.349743 0.54309165 4.6968913 -0.7630328 -0.455428 -0.76723117 0.3739494 -2.6716537 0.40742105 -0.4063983 1.8301972 -1.9055855 2.650568 3.1957433 0.6142087 0.68225944 2.6821823 3.4665399 -0.2443544 1.5186828 1.0648818 -0.695416 -0.1907334 0.8916476 -0.39969823 2.6370363 1.0213717 -3.1382277 2.509061 2.0165768 0.57888603 0.86715686 -0.25947225 0.9844747 2.421822 -4.5456758 -0.99286216 -2.5573947 -0.50219524 -3.1146948 -1.580842 -0.34865344 1.4260473 -3.23027 -2.6370847 -2.2190692 2.0477614 2.4503543 -1.9667614 0.18085885 2.6080794 0.21282557 1.8626231 -0.7211547 1.3467572 -1.4093056 2.7511644 -1.6261963 0.5622327 1.4576857 -0.95276666 -1.5182731 0.18560702 2.2290652 0.8959422 -1.9755498 -1.8491848 -1.0909474 -2.0950541 -0.9178748 -0.19486713 0.13489869 3.0550911 -1.241024 -1.4176345 -2.7144024 0.8703131 1.4212838 -1.8287503 1.8458118 1.6203561 1.6440666 2.2883654 1.9887264 -0.7339175 -1.3182602 -0.579008 1.1530257 -2.906859 4.623138 4.222924 0.24706344 1.4411334 3.3726723 0.9350025 -4.2150927 3.8578036 2.7684267 -0.33242565 -0.51215833 -1.211571 6.661117 0.54099965 -1.1056383 -1.221046 1.430114 3.7371805 4.4128695 -4.4626794 -0.39385355 2.6856487 -2.274676 0.2913726 -0.5848184 0.9599883 -3.0583315 0.7582711 0.60788536 -0.83526576 3.6652572 1.0723248 3.4491115 -0.6928271 -4.3912024 0.22403617 -1.6704453 -2.963202 0.94706064 -3.5894418 3.4250796 1.8586016 -2.994711 0.7959287 0.17274155 2.2919154 0.94703436 0.5080831 -0.3030184 -1.7656891 5.6693764 5.121351 -2.5268362 -4.9134655 2.9478498 -0.8255268 -1.2654734 2.2851822 1.8500336 0.04857887 -1.905906 0.8988778 1.5069927 1.8726186 4.1617184 3.423542 0.7683791 -1.5128037 -2.2813184 1.0273806 2.0598776 1.4965236 1.0000749 -0.45214984 -2.9180632 -1.1603566 1.9217453 3.320543 -1.0736421 -1.3921121 2.4282146 1.5160689 1.0608432 2.1796901 -0.11608754 -0.5861484 -0.25108603 -0.12871408 2.296412 1.9912757 -3.3722718 -0.95805115 1.4220473 0.84924084 0.82760876 2.4894495 -2.5589528 1.5443867 -4.3101044 -0.43198165 -1.3978455 1.582546 -2.7761636 2.3538072 -0.75420654 0.7988673 -3.8023357 -1.2462285 2.0985758 0.71029407 1.8419507 -0.5481368 -1.5335662 0.6117817 3.4517028 0.56438774 -0.7979098 -1.644338 1.3064167 -1.8028612 -0.45134732 0.22014359 -2.3374906 1.1343341 3.2063317 2.4945543 0.37289533 2.8302684 -1.7735455 0.32657826 2.5052204 -3.1045146 1.6213297 -0.19652139 0.18672974 -2.8005655 0.18166992 -0.80521965 0.14270258 0.87309694 1.6876405 2.3907712 3.658015 -2.275673 -1.3018649 0.6531136 3.3225563 3.1713095 2.8026857 -0.5192232 0.50554127 0.09554375 -2.0003142 -0.10712617 -2.0540597 0.7307144 -1.590541 -0.19747056 3.3420677 -1.3396119 0.4868738 0.20832488 1.7614692 -0.82355106 6.532112 -1.2576433 2.8472314 -2.334815 -1.8354673 -3.9575996 -1.5808861 0.04318472 4.1873927 1.3118707 |
23,259,920 | Chaetoglobosin D is a cytochalasan alkaloid found in Chaetomium globosum and Chaetomium brasiliense. It has a role as an antineoplastic agent and a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone. | -3.204575 10.429258 -7.2974973 2.378399 -2.340978 -10.370474 -10.943325 1.1150222 1.7533133 10.620345 0.3588156 -4.758938 0.41014752 19.60411 7.4860444 0.5258311 10.807719 0.96250606 -18.901196 8.116843 -8.102711 -15.552386 -6.1747894 -3.2932677 -4.0506105 1.6803882 -1.36391 12.427474 -0.3764951 -8.571963 -2.4516566 -5.013875 2.8741322 7.766248 9.940211 2.313046 -0.2915181 6.6506367 -7.3498497 -1.2436574 -2.3052301 4.596124 10.557822 -7.8089643 -3.3226347 -10.510585 4.8739014 0.6214474 -0.9604771 10.185623 12.288871 -4.972376 12.237849 2.2310584 2.4596407 0.6929393 -5.039299 -2.4987786 -4.9528613 -0.05661139 5.251722 -1.817628 -4.8506637 8.117032 -3.6188414 0.005154781 1.0856539 10.596381 0.6678848 -4.0387464 -3.4189563 8.29964 -8.93817 -3.180471 3.1337342 -6.0304184 -7.1681967 11.836085 8.168771 12.090525 1.4420489 -3.2050111 5.8704557 6.8842645 -1.4929063 -3.9318569 10.263172 -6.972844 12.813401 -5.772683 -0.5391639 -0.014401019 0.10400017 1.6992581 -3.9551542 5.079904 0.74198145 4.840647 -9.892335 -6.1732626 -2.576682 -9.463834 -13.935578 -2.3806996 16.013214 1.1601617 3.8487124 -10.457939 -2.09146 5.290121 -6.673583 -6.0684385 -4.4769278 -2.9948647 13.452174 -8.57132 7.0101423 -1.576979 7.680153 8.924346 5.3036637 -2.1650126 -12.134005 -4.497112 15.316801 -16.397318 14.113498 3.9642575 -2.3966284 11.692771 12.213466 1.6530596 -13.731851 5.319019 19.52825 7.0015664 3.3065186 -3.2447133 6.580353 17.137426 -4.59739 -2.2403443 -1.9153247 7.0597105 14.926617 -4.625257 -4.150219 4.2688313 -14.801079 1.9618304 7.492156 -4.7032337 -24.842587 4.1519423 -0.5272973 -4.451649 14.684014 2.7520425 5.868549 -12.877811 -4.4127564 5.141883 -8.26143 -5.6240835 3.0270386 -4.5948043 14.536571 5.9228163 -12.273801 -7.4555736 -1.6734631 7.014196 7.806014 -2.0604148 2.7370334 -9.121547 3.1214125 6.543822 -2.0917404 5.0179815 5.104814 3.2993429 -8.776615 -6.051144 8.207728 -9.1517105 -13.4802 7.4639916 3.079006 0.11076555 13.31674 3.5818694 0.35374022 -1.385509 -4.1805897 1.1450299 10.54279 0.038545996 -0.6867285 3.058928 1.6865214 -17.198711 6.4626427 9.230518 0.701657 3.9519467 4.4948883 -7.099296 7.930518 6.5171585 1.9004409 11.64252 2.0546381 -6.227409 5.766494 2.2816274 -4.442518 3.2911925 -1.7908617 -8.875321 4.0990467 -14.439707 -4.6423707 -0.13476476 -11.115829 -9.200085 0.43458098 -3.7610955 3.5603018 -4.0427365 3.4904654 9.057948 9.138662 -4.6997004 -3.3592727 -0.43227547 5.5943484 -1.3218697 -0.28767225 -8.364149 -3.0032196 -6.4387145 -8.250744 0.9445632 -2.2143342 -6.726935 2.5420687 1.0656675 -4.86766 -4.849237 7.0521836 8.137669 -4.977593 4.5659413 -0.7492404 6.0896587 9.997759 -11.281424 0.35168925 -2.2474446 -8.711362 -1.5150435 -13.189071 -0.14759938 -13.846918 -3.750461 2.799884 -2.398324 1.4461414 3.5501692 2.7256994 -2.592888 -4.860847 10.559353 10.477608 -6.263446 5.8186917 7.1891127 1.9525179 -5.706751 -13.826197 -10.118413 -6.303864 9.906388 6.6989555 -11.119046 -5.93994 1.4344867 10.667161 3.2043629 -3.431531 -1.8986971 18.733255 0.3649034 -1.1870003 -10.811544 9.1695 -4.7578816 -1.354625 9.970822 |
25,112,524 | Kempopeptin A is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle. | -7.8910327 11.201761 -12.099087 -3.8895836 -7.3425226 -20.711159 -7.7685785 1.0783445 -4.196727 5.9467726 4.949014 -22.210808 -3.338215 13.426064 -3.1379163 -2.4213495 7.9951034 2.8126345 -23.080347 10.427829 -18.461243 -11.959928 -12.9343815 -15.745266 -9.012973 2.5132873 3.9034882 23.416338 -8.800934 -13.02264 2.6439593 -9.708301 3.5335388 15.416816 15.24154 7.2761116 -1.2269713 -2.9031103 -9.270648 6.590902 -3.8372254 5.2214293 1.8108765 -5.1432786 -15.770963 -12.184358 11.407317 4.063492 3.684696 13.912853 15.461848 -1.165718 6.659541 8.513793 -0.479303 -0.70024407 0.5611881 -0.46238893 -7.7695985 -3.6851392 -0.87455153 -5.296242 3.4189587 14.891119 -9.537964 1.8938148 12.994008 13.035411 1.139211 2.1627142 -4.2140937 12.53052 -16.780708 -6.1771336 1.3800095 -12.16708 -17.95623 21.851702 14.908838 20.529915 -4.4431653 -11.900147 0.35282773 17.711336 4.2217116 -8.739197 11.523704 -3.216804 29.349945 -14.727976 -3.571191 -10.159759 -2.1986325 8.070853 -10.672738 15.715796 0.33933234 5.092481 -10.4558935 -1.5695344 -1.0430043 -12.420138 -22.84125 -3.3023984 20.083595 0.07740394 -4.8761935 -9.046607 -7.002695 21.322351 -11.432088 -15.081192 -16.35618 -4.0761857 21.053823 -11.824306 8.4255705 7.241231 12.100228 17.864143 1.9774356 -1.2142694 -18.22582 -2.8709614 21.4149 -25.32837 31.987125 17.618227 -0.5714646 15.476536 21.568054 -3.081421 -26.364334 16.850994 27.797228 2.665853 6.8349247 1.223931 18.29656 15.924763 -6.249968 -7.9009676 -1.5755069 15.86368 26.321697 -12.870553 -7.6435776 17.314957 -17.054468 -3.3898818 10.415013 -7.175801 -35.754116 6.9794164 -0.69726324 -9.638871 21.372852 6.5010624 13.735389 -19.417616 -16.499743 2.7506073 -27.042526 -10.622931 3.2310266 -14.073856 37.178345 16.165388 -13.521512 -15.221427 -6.6586695 13.405317 18.921331 -2.170868 -3.546093 -16.159243 12.607826 24.702312 -19.035648 -1.2737528 7.484769 1.0712366 -14.38619 -4.8492727 14.286622 -8.814537 -4.5082974 12.976965 6.586402 5.534639 19.863243 7.6113544 8.956259 -8.736317 -7.4064083 3.6874275 8.178391 4.4864297 2.001207 4.481976 1.3405793 -18.83665 7.388325 17.756847 3.060468 6.462327 9.476694 -8.2644615 5.209669 8.0702715 12.203655 1.5574926 4.383787 1.8206666 9.105819 12.149923 -2.8407001 -1.4268675 -7.067022 -2.9866943 11.974607 -23.550741 -13.153204 -3.2830853 -23.01948 -7.653742 2.6149166 -5.172796 -11.319034 1.4357492 2.3527553 10.357786 1.6535679 -1.8788686 2.61438 -0.1695107 5.158428 0.96453786 0.9557342 -5.1655803 -1.8244957 -11.642409 -8.999037 0.93887293 1.2043915 -9.14698 3.2887993 -0.13530502 -10.518697 -0.27231398 23.66933 15.323872 -2.0043411 6.4437976 -12.478129 8.811259 13.725185 -14.155188 -0.18827307 -5.669745 -6.482629 -11.04946 -20.162489 2.6957445 -14.702761 0.0040570647 1.077128 6.46281 13.606008 8.093172 3.7886853 -13.841222 -5.016969 16.496563 23.433756 -10.31792 3.4456341 5.2522135 -8.792814 -10.978881 -29.46628 -8.443217 -12.400916 15.977436 16.765572 -12.267388 -5.7410665 1.938715 21.643251 0.57550406 7.2862086 -9.3742285 29.205637 -10.952612 -2.9734557 -23.558674 4.9456463 -5.520577 -0.22132067 11.840919 |
11,727,393 | 7-demethylmitomycin A is a member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a mitomycin and an organic heterotetracyclic compound. It is a conjugate acid of a 7-demethylmitomycin A(1-). | 0.57675195 5.6238966 -4.8435173 -2.5626357 -4.7375755 -4.334291 -3.1984112 1.1944219 2.50554 1.5582997 2.7410157 -7.0404773 0.80859184 8.021696 0.19738066 -2.3928418 6.750884 1.5598503 -11.061488 4.13258 0.37331873 -4.4005833 -2.3826587 -3.022318 -2.967721 -1.1026593 -0.973527 7.590768 -3.2652836 -4.908137 0.088597395 -0.8483685 1.0964761 6.7964 5.4359846 1.3881687 -3.604682 3.0620894 -0.49291578 -0.5350307 -1.3289094 3.5420208 0.80504584 -6.669329 -2.04669 -3.2565124 0.5600464 -0.6210983 0.1092335 3.0768816 5.126026 -3.1539447 1.2575828 4.1691327 0.17262907 2.094385 -1.5713059 -2.8199444 -2.9430947 -1.8714565 0.11961812 -1.6764662 -4.279616 6.023856 -3.7286632 -0.44106224 2.2517707 7.03894 -1.9215398 3.1211433 1.0741905 3.223 -6.1885085 -1.8299472 -0.42922062 -4.442867 -5.7987022 8.578134 6.2395415 10.471851 -2.6085284 -4.002099 -0.40656564 6.7351966 1.5909333 -1.5144724 2.5207183 -0.59526825 9.084313 -6.534896 -3.4933405 0.51230544 -0.38274428 1.8128544 -3.9212317 4.3927546 2.6536431 -0.15791498 -1.2455535 0.26476207 3.1817367 -7.4331436 -8.3099575 -1.0544889 6.556203 -0.85511345 3.3121607 -4.7873974 -3.125908 4.4942884 -1.0949085 -0.44159883 -4.3611293 -2.0253701 8.727016 -2.2694623 2.297805 -1.9695415 3.5531855 4.924015 2.1845775 -1.2293773 -6.933407 -0.69562554 3.9568732 -9.181874 9.436383 1.5903459 0.13281256 6.020356 5.703452 -2.3601084 -7.45677 3.527826 12.593798 3.3197248 3.7323282 3.2548773 7.8420815 9.705386 -3.8735492 -2.0485756 -4.424711 1.8884597 8.232329 -4.1521773 -5.7169666 7.0753603 -4.87448 1.279234 4.1150436 1.0155262 -12.745141 0.94722956 -1.6387812 0.8609489 8.681065 5.1182365 2.5205119 -7.124686 -5.441107 1.3884369 -5.777109 -1.6060547 1.6133487 -4.9216886 12.966359 6.1001997 -4.588334 -3.128411 -1.0505317 2.7670076 5.5290866 -1.4778576 -1.2180594 -2.5493605 3.8455336 5.6460543 -0.781471 3.0055268 -0.29180148 -1.3527619 -5.6559186 -4.302013 2.1677268 -4.7406173 -4.9617376 6.005172 1.4020659 -0.123230144 5.691311 5.2231994 2.2249858 -1.3540893 -2.7849185 0.7522546 4.823547 -2.2247796 1.2133683 1.6770581 -1.6139063 -6.551075 1.6479452 6.0266175 0.57068723 1.3980002 1.4687152 -2.5154166 2.7078402 3.9832983 2.884766 5.355338 1.6776474 -0.37612423 3.6718748 1.8023778 -0.3196003 1.8110731 1.1604812 1.3041124 2.6016042 -6.959698 -1.1761552 1.1990936 -8.642263 -3.751972 1.8343146 -4.3123226 -0.49378288 -2.746442 2.8258054 4.9826107 1.3012265 -4.4313517 0.1921627 1.7756437 3.5749714 -0.60433936 0.38243538 -3.7541196 0.05609061 -4.663743 -5.6064496 0.64957625 -1.5929685 -5.343004 2.8784761 0.09414623 -0.1894386 -2.1324816 5.273564 2.836459 -1.477293 1.6456615 0.26353854 4.9237885 3.3121881 -6.824588 1.5638719 -2.925788 -2.4198287 -6.4281054 -5.4802003 -0.2770401 -2.2998395 0.06042549 2.4287896 3.0251508 0.8178577 0.64875597 -0.32698637 -0.42934626 1.0214888 6.742124 4.5051246 -0.52098453 1.7197812 0.48564455 -0.7296652 -3.8224359 -7.4553223 -5.105957 -5.4702125 2.243901 5.0807366 -5.833683 -1.4148324 1.1196157 6.5268965 -0.69118255 1.4713637 -2.7709115 9.8532915 -0.8160744 1.4083726 -9.041378 4.0956197 -0.45597273 1.5759403 8.061616 |
21,884,945 | Diisopropyl phosphate(1-) is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate. | 0.91233313 2.8941169 0.49223816 -2.8317547 -1.897429 -2.956155 1.2572721 0.7119216 0.42896444 -0.38499874 3.807024 -3.6391442 0.109561116 2.7223685 -0.6423641 -1.1718557 -2.3475323 -1.5692954 -4.8824353 2.5894694 -5.379259 -2.1685114 -1.8779271 -1.9959935 -4.557295 -0.50182915 -0.5106318 5.4284735 -1.3472446 -2.1482508 1.056332 -1.656743 -2.233129 2.9804354 5.1468124 2.5825508 0.21999606 1.2914038 -1.9404228 0.7865231 -1.320126 0.48091102 -2.795002 -4.1521544 -3.1470702 -1.3076379 2.911212 -1.0926386 0.55145025 0.79919195 5.607677 -0.87568396 1.0655993 0.91741914 2.9383128 -1.4155085 2.2908528 -0.6035173 -2.7148933 -2.3477964 -0.3834999 -3.5355089 2.4186442 5.17869 -0.63701224 1.3015151 2.9454074 1.4222343 1.6812053 -1.1856482 -1.3305883 3.9633253 -5.709353 -0.16842975 -1.6324645 0.039669514 -4.483646 2.3959663 1.1587262 3.656852 -1.0401826 0.022784501 -1.6464111 0.66495764 0.1932989 -2.4986744 1.8900917 1.9589654 5.6840625 -0.7918391 -3.023325 -1.570615 0.3320349 0.33901072 -2.1402416 3.4572191 2.926907 1.2621199 1.1171342 1.1406904 2.7993813 -0.10309109 -0.68355787 -0.2174524 -2.6507926 -1.6991472 -1.2006332 -1.6024364 -0.4631896 3.404919 -2.710681 -3.8981683 -3.4003177 0.7184323 1.1112454 1.8139269 -0.2149443 0.15185675 0.627249 0.7292197 3.011918 0.006883193 -3.4541082 1.0953537 0.260037 -5.480612 5.956924 4.4551973 0.056964226 1.4898989 4.067812 -1.5191624 -4.644736 2.2240689 1.1941359 0.279563 1.0449475 1.5321641 4.9784994 0.70691514 -1.5847337 -0.49584177 -3.0811393 0.56338733 3.3604145 -6.2145042 0.017072551 3.594684 -1.763755 -0.42180353 0.16407016 -0.027471691 -5.421413 1.2793278 1.375785 -0.06681925 0.59099376 3.5349655 2.4548242 -2.0242112 -0.98591113 0.58122617 -2.4422996 -2.8349912 -0.11754187 -1.5872462 3.7795358 2.3427706 -3.055234 0.25380814 1.5123831 4.4604244 0.28692737 0.506338 -1.659116 -3.1680384 4.142322 2.5091794 -0.8331135 -3.5938551 -0.06276194 1.1028702 -0.6780599 0.03476652 0.9116792 0.48200154 -0.82564056 2.6296444 0.7055366 2.002673 1.5127654 4.6865754 1.0615841 -2.602524 0.439681 -2.1918857 1.7443014 0.33989078 -0.44610712 0.6018074 -2.3623142 0.9918036 2.1916938 4.2612877 0.8207402 1.3766168 0.9517828 0.12719195 2.117891 2.0028763 -0.4644472 -3.1744053 -2.428347 0.77141094 -2.4485168 1.4577539 -0.22420412 2.9175308 3.7381952 1.6884954 -1.0833613 -1.8954659 -1.6176559 0.97274864 -3.5541759 -1.0226715 -0.19142008 0.7164788 -1.5765681 1.25744 2.3032575 4.706869 -1.7188106 -2.1859484 3.0923922 -1.1924442 2.55201 -1.1654476 -0.6619209 -0.45660537 -0.20756286 2.9245334 2.1037302 -1.5686563 2.921389 0.6326428 -1.2600893 0.14313594 -0.41708654 -1.2345158 0.8481395 0.18915926 1.6560524 -0.25331056 -0.18830119 0.8650127 -0.39710897 -0.8044896 0.7785858 2.6521773 0.48907298 0.9037992 -0.2469207 0.31530744 3.0980635 1.1024232 0.22495139 -0.10475905 0.6627862 -1.4407607 0.65713155 -1.3212357 1.2537069 -1.254844 4.6936255 0.81594086 2.715446 -1.3760927 0.38238782 -0.0963315 -0.15615839 -1.0606236 -4.0599046 2.2986603 3.4307637 0.25140578 -0.907522 -1.2594488 0.1260366 -0.7876931 3.2842047 1.0769384 2.8704803 -5.6451015 -0.55677 -4.260289 -4.5878906 1.9061097 0.19613788 1.5539666 |
5,281,256 | Isobutrin is a member of the class of chalcones that is trans-chalcone substituted by beta-D-glucopyranosyloxy groups at positions 3 and 4' and hydroxy groups at positions 4 and 2' respectively. It has a role as a plant metabolite, a hepatoprotective agent and an anti-inflammatory agent. It is a member of chalcones, a beta-D-glucoside, a monosaccharide derivative and a member of phenols. It derives from a trans-chalcone. | -2.5553236 10.467539 4.26379 -4.489545 1.3174634 -25.37444 -4.4111986 2.1002116 7.9773035 4.7967825 7.9336925 -12.235933 -5.391628 14.040505 10.058132 -2.4706054 8.334706 -6.2696056 -30.362246 14.505102 -8.076246 -16.016008 -7.4136157 -12.6882305 -7.5086226 1.454938 3.194506 12.963417 -1.4102921 -6.9854126 1.2731361 -1.9696164 6.4201136 9.991019 16.02632 3.6956995 -0.9573611 10.311057 3.3276815 -0.31692207 -11.544431 3.9899209 -1.8798531 -4.7565317 -0.69518363 -0.9897629 5.662579 2.0600505 -0.25486645 20.745333 11.87972 -1.3632764 8.603573 2.6289034 10.148973 0.880535 -8.821056 4.549803 -3.9494846 -2.1340663 0.17314036 -6.310305 -1.9306635 5.0990157 -5.2158337 -0.101360455 2.9937048 3.9723837 -2.0609486 -5.355392 3.8191254 4.6321716 -8.458312 5.0885577 -2.4465816 -8.70423 -19.880562 17.452074 5.971821 8.492224 -4.0463657 -10.332802 -3.7608867 1.6555008 4.104753 -3.016618 4.733129 -0.25035077 13.078264 -6.738717 -1.7598716 -7.1555886 0.048940033 2.7712433 1.4278562 -4.916069 9.069118 2.792951 -7.036198 -2.2777321 7.9420133 -5.4635544 -16.487722 -1.6997619 11.450656 5.8688807 -0.7754455 -2.7085388 4.584452 2.1493313 -7.863075 2.5290668 0.37877607 -4.668385 18.478289 -11.1412325 -2.77077 5.2365427 10.363014 12.011633 12.094909 0.96590644 -13.566077 -5.4803877 11.326567 -22.503498 16.158052 11.816565 -14.042375 7.193803 1.253997 2.9941268 -16.34711 10.9633045 24.834984 9.232015 3.0689502 -8.519012 15.070683 17.027327 -8.910099 0.50215256 3.0939736 6.2927265 27.101984 -14.052085 -9.176935 13.317409 -14.320409 3.6553185 15.490466 -0.7644102 -19.119986 4.884861 -2.646562 7.942433 17.779163 7.89639 16.282097 -11.01041 -16.465143 1.5925952 -6.5502744 -3.487539 12.655 -3.8102033 31.905128 10.338866 -9.9191 -3.7220151 5.318608 10.696862 12.327765 -3.7478223 -0.024804533 0.3052874 13.957174 9.201115 -6.490026 1.6665393 -3.845673 -0.7755133 -16.906067 -3.2446487 4.4045744 -5.163395 -3.175397 -5.9936347 -0.46261203 -0.2956301 11.4198675 3.2663288 3.2083187 5.444302 -4.741353 7.2432656 6.902803 -0.67325765 1.2783754 0.41885915 2.7038248 -7.50728 6.801841 12.626497 3.4228735 -2.0695398 -3.9227934 -2.2377653 5.739755 8.040385 -0.07421481 4.037687 -4.9319386 -3.9460998 0.6333369 6.834764 -3.6356173 2.133134 4.484522 -9.520444 0.65328443 -6.8343024 -7.543093 6.4356995 -8.56706 -7.7498407 -2.6673372 0.9185729 5.765108 -0.26426923 3.982407 10.900834 4.166569 -0.9202212 -6.6364427 -0.78370994 7.095741 -0.32741702 -11.8139515 -6.708213 -3.4286044 -6.7236257 -3.402579 -1.0024812 8.402791 1.3671609 1.6450539 -5.2935634 -4.940909 1.7231483 4.210217 9.175891 -3.3183122 4.473054 2.4339738 6.504751 2.770126 -16.796143 -4.9772234 -2.4264998 -7.0314345 -9.746563 -2.7077868 2.0980167 -5.843335 -3.1096401 6.8988495 4.0373073 7.9071236 2.1295886 3.3267584 -1.912323 0.62105507 9.766349 18.534 10.502465 2.9920826 0.07427806 7.3212953 4.113445 -6.815309 -7.8179665 -3.2370586 4.506225 11.824838 -10.249674 -0.95744246 -4.8965077 15.247093 5.3011904 3.277028 -2.5390584 19.195972 -2.1168811 5.7683544 -14.561117 1.3829186 -4.471945 8.926891 7.3737526 |
53,262,315 | Alpha-L-Fucp-(1->2) -[alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-alpha-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-Glcp is a branched eight-membered glucosamine oligosaccharide consisting of two fucose, two glucosamine, one glucose (at the reducing end) and three galactose units, linked as shown. | -8.967966 22.651978 12.099956 -1.8145704 1.9682899 -62.70271 7.534236 -2.406814 38.516014 13.394118 -2.2341938 -15.253309 -32.34456 23.780806 17.557224 -8.500912 17.970621 -27.70979 -77.003555 36.088013 -18.954123 -47.578053 -34.868507 -14.527038 -29.274439 7.588055 6.6285863 19.70235 5.712112 -18.442068 8.044977 -5.5439854 8.760954 27.671635 55.41974 -1.4484342 -16.58312 32.54394 6.147322 -0.3725882 -35.442177 12.415004 -7.2157 2.75965 -8.755456 -0.82537514 -3.814188 22.132889 -2.2794104 67.214096 22.254965 -10.391476 32.324844 3.1891553 49.286785 1.5315242 -13.509829 31.356533 -12.795678 -5.89152 13.174131 -23.056751 2.1700745 17.993994 -19.199394 -0.90031826 13.6406145 14.021747 -2.2932837 -24.973545 1.2846553 14.164741 -32.949997 14.881022 0.55026907 -21.807747 -54.825912 36.296627 -2.4754035 8.570076 -30.60805 -21.73969 -16.594818 9.502674 17.748127 -7.126023 28.33503 7.3792067 24.56209 -11.364073 -4.509815 -0.95343846 -2.053084 9.731552 -6.140974 -16.277155 26.0968 9.995634 2.2336245 -12.361246 31.162495 -4.014686 -42.935898 -1.0307908 30.449545 14.516099 -3.6256683 3.5817943 4.498951 15.2763 -23.658255 20.925663 13.400097 -6.462127 46.492546 -30.648548 -13.303022 16.469915 32.956203 24.95525 29.893251 11.560018 -35.7946 -11.609069 20.703457 -63.339104 52.058228 24.357628 -40.660538 24.901852 -0.8035365 11.923121 -39.35924 53.07136 67.48951 15.212828 16.449528 -11.602215 47.284412 44.109627 -27.316685 -0.800569 11.4993105 12.837647 68.7619 -22.128563 -24.788645 51.068775 -40.885456 7.0280905 28.010029 13.902767 -29.665129 12.570021 -0.906973 18.070478 58.406483 31.224953 61.83945 -14.410279 -57.776737 4.120609 -26.89609 -0.5947409 18.45357 -7.662203 88.91744 24.5838 -34.966095 -1.2108153 25.929756 36.458954 24.73458 -6.8541875 -10.674232 1.8811238 38.712948 39.02979 -9.573392 -6.233777 -35.34163 7.615463 -31.107286 0.19768801 2.580605 -13.053045 9.263191 -25.455969 11.347256 -3.2555847 19.844189 17.11595 7.9107356 22.206675 3.6774194 22.224237 5.1971035 2.380639 6.8777266 7.7958155 4.154033 -4.2489004 17.776413 43.702797 17.35397 -2.606869 -8.774204 2.757167 -1.7709991 25.73525 6.2858047 -9.135106 -25.014994 -13.498993 -17.324139 26.454971 -5.3363514 1.3166392 13.956383 -19.562597 -7.8000507 -4.248964 -0.5168861 29.750698 -12.879946 -31.255144 -31.044777 9.656619 15.694648 15.183465 0.46761534 8.439758 9.7626 4.9448214 -8.204451 4.230557 34.7138 -3.0473125 -44.540974 -20.007807 -10.935583 -4.2717915 -2.0549994 -7.433409 26.953016 8.593762 5.75885 -22.881128 -7.895534 -8.375599 10.954508 10.240119 -21.252762 19.17885 21.273844 27.110659 0.049539834 -46.65957 -20.275925 13.627678 -24.30111 -19.2575 7.7694583 -4.256477 6.5853887 -12.797382 22.106012 17.460344 32.067554 -6.097999 3.7448032 0.3049678 3.4676151 2.4708843 48.50419 43.538597 -5.3181934 -21.459494 22.913977 20.701635 1.2937273 -10.236672 7.1829534 2.1547153 30.845001 -28.225199 -19.610836 -13.870622 39.181767 10.932197 13.954964 -18.76835 54.620144 -5.4821467 13.553329 -46.63358 -8.15894 -13.021618 25.562471 11.329929 |
134,814,697 | 5-(2-aminoethyl)-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxyuridine in which the hydrogen at position 5 has been replaced by a 2-aminoethyl group. It is a thymidine hypermodification replacing 30% of thymidine in the DNA of the Pseudomonas phage M6. It is a pyrimidine 2'-deoxyribonucleoside and a primary amino compound. It derives from a 2'-deoxyuridine. | 0.6833598 5.0266767 -1.1455505 0.03571555 1.3381095 -6.9469323 -2.0478756 5.047165 5.436163 1.5003818 0.9062759 -5.5272684 -1.7882555 8.799061 -0.22450969 -0.59452903 3.8513026 -0.046192393 -13.549774 5.4817433 -3.9233587 -6.83196 -6.2255263 -4.645236 -3.1348898 -0.056333564 -0.3717721 5.7557635 -1.3000729 -4.6445394 0.4251045 -0.783338 3.2601967 4.060609 6.8429313 1.4787008 -0.559313 4.517148 -2.1060445 -0.9847261 -2.2865233 0.55352217 1.563108 -1.150858 -4.2303815 0.5465054 0.6740959 3.011665 0.89852905 3.9325612 3.2371376 -2.453734 3.0256371 3.0024261 1.9559363 -2.9562106 -0.73143697 -2.2508132 -3.2703445 -2.4278848 -0.7620858 -0.16021803 2.9547238 3.9299233 -2.6888075 0.058696494 0.14536506 4.180967 0.64165246 -1.1494067 1.0181941 2.3461022 -4.42722 0.93168306 -1.0226547 -2.3993194 -5.494323 6.5491524 4.1197844 4.128851 -3.5107098 -5.274474 1.70625 3.871953 -0.780617 -1.3780295 5.7145724 2.0375862 6.0704074 -4.226336 -1.1217954 1.3187237 0.28553692 0.8574246 -2.8798082 -0.010631457 1.7416407 -0.07161762 -1.048764 -0.52232313 0.28058207 0.2656529 -7.545529 -1.322516 5.932502 0.44634908 2.4052687 -1.2859504 -0.14068875 4.766711 -3.695057 -1.0104043 0.08860248 -1.3249 6.6737227 -4.521083 0.95870686 0.34325373 5.030545 5.5408616 5.3038454 -0.04214452 -9.66185 -2.1719635 4.4657426 -7.6722345 8.110247 3.6556926 -0.9160654 5.463621 4.700881 0.6288671 -7.875002 7.544533 11.974517 1.5080454 4.45696 0.8274347 7.7193694 9.0975685 -0.8659532 -1.0167271 2.153662 4.1430855 10.242304 -2.6649234 -4.4514165 9.575794 -7.9587455 1.0940217 6.203734 1.9178122 -10.26623 -0.45079798 -2.4547904 2.011643 10.105655 4.9916115 6.3544354 -3.8275373 -6.561779 -0.98160845 -9.7815895 -2.917012 1.9058756 -4.8953896 12.262122 4.079622 -4.59468 -1.6360855 2.011082 1.6926163 5.6291275 -3.4786696 0.6082508 -2.0176227 7.297506 4.195203 -0.29774705 1.8056338 -0.31221223 0.14698717 -2.6711671 -1.1266646 5.114428 -2.7381968 -0.2171576 -1.6499755 1.2688553 -1.4247731 6.7134166 2.824937 -0.49221808 -0.5964297 -3.219812 5.111333 -0.68609667 -0.54196584 -0.6026354 0.94100976 -0.018100306 -4.5194674 3.053321 4.2152696 3.0035799 1.4855481 0.6670256 -3.5314476 1.9805784 3.0189066 3.0359132 2.5751438 -1.5336043 1.6437399 -0.17297955 3.1859539 -0.1678355 1.0702353 -0.70223844 -4.08363 -1.5446349 -5.2348514 -2.9000025 2.4439971 -5.9197936 -5.2026052 -3.3010478 -2.8796074 1.203749 -3.036632 0.058437098 1.9714715 0.45096076 1.7081711 -2.9180636 0.59477127 5.910074 0.8752918 -1.093399 -1.5922475 0.19938806 -5.3795733 -4.0087647 0.28068566 3.5847387 -0.6429557 3.152853 -0.92763 -1.4484118 0.12850136 4.835469 3.3389387 -0.42109302 1.1668262 0.17996278 2.2342982 1.8577995 -9.39016 -2.6030111 -1.3279654 -1.781039 -3.5504296 -2.8843045 2.0468655 -1.1040015 -2.4323604 2.7909276 0.23913325 2.2921982 0.1099157 1.3116509 1.9499596 1.3311213 0.4434381 7.7563524 3.9194732 1.9008534 -3.2793436 -0.19550373 0.38335845 -1.0943674 -4.9146085 -1.9809747 0.2068843 4.688405 -6.4408712 -2.3107061 -1.3888494 5.318747 0.5523543 0.49620083 -2.7661834 10.652861 -2.323571 0.63985986 -6.3829722 -0.22764835 -0.48524374 1.1425792 3.7938612 |
90,659,812 | Alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFoO[CH2]5CO2Me is a glycoside consisting of a linear hexasaccharide of N-formyl-alpha-D-perosamine residues linked (1->2) throughout, and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group used to facilitate conjugation to proteins. It is a glycoside, a methyl ester and a hexasaccharide derivative. | -11.672042 14.112828 0.49567243 -3.286039 2.3605697 -42.04353 5.6177373 2.0749962 16.08361 14.575386 11.073619 -6.9851174 -20.739 19.992565 14.961949 -6.113115 19.077923 -20.636911 -62.115856 25.487474 -20.683794 -41.138702 -23.44897 -9.074107 -24.29846 5.5305862 5.7989764 19.889565 3.2919352 -19.120888 6.753929 -7.1886287 1.9952347 24.996855 49.102985 10.485688 -9.826427 28.940622 0.8405699 4.764293 -22.801935 2.6703181 -4.6274834 -0.88634706 -9.781579 -4.954264 1.0244823 8.1896515 -0.36048675 50.405247 22.14328 -6.6892576 30.306185 -0.5301207 39.036083 5.1760693 -14.880064 23.950527 -14.045298 0.5490921 9.960353 -12.804312 4.186952 18.91934 -17.720144 7.1543617 13.776648 16.466717 7.7652583 -25.696247 1.6831135 10.558435 -35.37002 13.193752 -5.6416698 -13.271617 -47.35992 26.689684 3.5355158 18.436266 -38.61111 -16.081951 -7.8270173 12.831383 15.071418 -11.066941 9.096608 -2.4973593 20.60691 -8.89393 -10.654115 6.935602 2.2698734 11.89342 -11.846498 -10.339738 15.81412 1.6353501 8.704444 -7.31351 27.154673 -7.633502 -28.700031 -2.2015736 20.179132 11.316149 -5.6942277 -8.581294 3.3390648 12.779494 -28.504604 12.418046 -2.4351313 -4.5480566 28.68635 -21.372421 -5.971061 18.027689 23.687033 18.012041 25.664814 10.028374 -19.70157 -13.147686 21.441662 -56.511753 50.296288 14.549891 -34.2096 16.32741 5.454228 3.993186 -35.79189 47.047947 44.175713 7.153291 9.26105 -15.529197 37.21176 37.54477 -11.82949 -4.578485 2.4194226 14.425863 46.4404 -16.959116 -18.350393 44.32668 -34.84831 -1.69698 20.166563 10.232952 -21.729195 13.225774 -1.7077967 7.797905 40.97111 17.434082 47.291164 -17.732803 -47.872902 9.509235 -20.638618 3.1706862 20.234987 -3.414787 57.459915 30.161932 -32.16146 -6.9662 21.168882 34.37872 11.730522 -0.93352807 -7.7853613 -5.1648436 29.912346 26.334148 -11.7382965 -14.8243475 -22.32999 2.4632545 -22.94976 0.58459 0.40178177 -12.293258 -3.5780442 -17.059288 10.23984 -1.7246987 16.51567 16.097853 10.662315 15.407774 3.6198726 11.799738 6.947961 0.6588366 9.881938 7.846844 -4.324247 -6.420432 17.707542 37.282597 11.076116 0.72905535 -5.0598817 6.5550447 1.5901701 12.743027 -0.36765185 -8.82303 -10.185834 -16.225199 -12.313644 15.260387 3.7180183 -1.3971322 7.1758003 -13.847107 -7.214473 6.5094905 -5.8355083 20.89444 -12.610823 -16.390991 -25.277609 6.953414 3.7785232 13.854103 -5.487387 5.2240677 1.8635831 1.1453668 -6.4044356 1.4926171 21.619368 -9.336261 -34.912758 -14.445732 -9.537916 -0.5172896 1.4915049 -11.768787 20.014135 10.313376 4.935506 -16.38801 -8.977149 -4.36416 11.624558 6.831453 -8.648949 19.500452 12.7768345 12.375613 8.813823 -34.529007 -9.619619 14.027217 -17.68239 -9.796249 -3.3029013 -14.508784 3.9018123 -7.086618 19.97165 14.19591 31.454706 -0.10655973 0.54443824 -8.699786 6.9075933 0.28572154 25.153112 25.649332 -1.810046 -9.238465 23.517677 15.6816845 -13.664448 -6.5327497 3.8110404 11.033908 22.770617 -16.831015 -12.880304 -11.085011 29.682154 12.317375 11.610001 -17.2874 35.29722 -6.9612045 4.265512 -30.78331 -8.6446295 -7.7747674 14.608698 6.895079 |
52,929,486 | 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and stearoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octadecanoic acid. It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-stearoyl-sn-glycero-3-phosphate(2-). | 5.511316 10.912752 3.744836 -12.205567 4.2537546 -11.277412 -4.446362 12.168902 -7.9601603 6.2733493 11.6097555 -14.654591 2.2437992 -6.054802 -3.899695 -7.5535207 -1.8255017 11.145842 -18.344294 0.11363791 -10.917168 -6.790255 -0.5440103 -22.614714 -6.0065804 13.002657 -0.15189378 15.176095 -11.446743 -9.902186 1.6784219 -8.313754 -1.9919908 10.527388 13.095088 10.189211 -8.83946 26.31379 -3.4849873 11.963659 -6.54587 -14.234842 -2.507429 -6.9977713 -20.016401 -0.9675238 -3.8751814 6.3323207 -1.7079449 11.531055 15.138447 6.794148 10.414245 10.707817 10.975064 -13.782458 2.8901663 -3.498343 -1.3700672 -6.3895273 -3.6045046 -20.483215 3.4825096 24.731647 10.456054 1.9869047 -1.2283137 -3.1197298 9.194376 -1.7051251 -1.332549 -1.7157418 -10.925543 12.629832 -3.7052598 0.93146384 -4.3150425 11.747696 2.2160082 3.8500378 -11.920259 -4.215675 -0.20073685 11.638989 3.3352933 -0.20851076 9.188966 7.5376234 23.078392 -12.0298605 4.5133867 11.451154 10.869191 -2.1856046 0.2957826 -1.9607275 7.242764 -2.2633307 12.402741 13.286053 11.8975 9.716145 -10.292078 -1.7696595 -18.10308 7.8598347 4.601509 1.1374291 6.6997633 18.554348 -8.61052 9.023624 -14.591829 -2.1190898 3.67725 -0.3428385 -3.501633 5.7540855 11.67372 15.799843 21.704107 6.695948 -16.577223 -1.6622062 7.7339854 -26.999748 15.184343 20.79089 4.0375032 13.371675 21.288359 -11.45636 -8.825617 10.356996 15.896275 -4.036896 10.418057 6.5320306 25.649279 0.9117116 -12.319316 1.8502749 -0.9483856 8.870772 22.44036 -28.807821 -9.216328 22.411226 -16.218044 4.145957 8.70348 1.1785823 -13.980795 4.325134 -10.653608 8.60368 13.793509 21.69863 29.142136 -2.63755 -19.593756 3.6069965 -13.587708 -13.738202 13.780163 0.6399745 14.651724 17.03857 -11.082183 13.274384 10.2859535 17.289404 -1.8644314 1.3795569 -5.5195937 -2.374567 27.404713 9.727025 -21.245249 -23.183453 2.1199052 2.1871803 -9.367582 2.872082 14.0282545 8.811749 -2.398483 1.4626191 9.695702 15.326843 4.75302 25.092785 -3.4486115 -1.6691977 -1.8230833 2.2773108 3.500204 12.997694 6.9635873 2.7440653 -15.963479 -3.0216227 8.404433 8.382942 4.424408 -12.516406 1.9556345 1.8847299 0.74389845 4.733651 -8.139687 -2.443258 9.314193 -16.606007 -0.19709164 -0.60516095 -13.534888 -1.8938814 19.808702 -5.6466103 -8.078878 10.013717 -10.627452 10.269087 -33.46527 2.8599489 -9.870324 1.82638 -12.8178215 12.491072 1.4075587 5.6147127 -11.70562 -9.422819 0.9793229 1.6882578 23.385508 -0.06887013 -8.86827 1.8118389 -1.1127485 -4.7550187 6.4219666 -5.3382072 7.5736146 5.0332923 4.2119865 -5.187066 -5.690922 13.007647 10.962821 -2.3573287 -2.9495473 1.7194362 2.965803 -4.1234007 10.032455 -16.312956 -12.183929 -6.812724 2.986772 -10.99658 0.19752434 -8.643057 12.67369 -2.027878 0.67848 -12.799943 13.326441 -7.555432 -9.689815 -5.96252 4.9813056 2.4067805 3.9302185 22.89446 -9.108993 -12.591364 13.385695 -6.8082924 -7.275685 -4.130794 -7.5771847 -4.874888 15.964627 6.0576925 4.7942004 -4.075918 11.394842 8.4898 16.38313 3.0414186 12.107905 -1.2084264 7.725822 -14.222947 8.771547 -0.53659713 9.007522 11.566003 |
53,262,338 | Alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp is a branched amino octasaccharide made up from two repeating (1->3)-linked N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl units that are in turn joined to N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactose via a (1->4)-linkage. It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino octasaccharide. | -10.282581 21.890951 11.685119 -2.5098712 1.8077779 -62.986755 8.009633 -2.2761295 38.329327 14.216019 -1.3537912 -14.919025 -31.89152 21.639635 17.455843 -8.747554 18.040852 -28.873274 -76.72033 36.267155 -19.302212 -49.13067 -35.758175 -14.97121 -28.631699 7.1234713 7.849851 20.315342 5.5055766 -19.620623 8.509963 -6.367192 8.757285 28.221666 54.9376 -0.4048648 -16.918678 33.28205 6.8488064 0.1821211 -34.721237 13.653396 -6.8835545 2.622415 -9.344406 -1.3686823 -3.7834022 22.724575 -2.6187222 68.088196 23.149113 -10.624394 33.160183 4.545136 50.43738 0.9786481 -13.274248 32.51659 -12.795829 -6.5038285 14.166285 -22.994896 3.281604 17.969456 -20.416826 0.20620498 15.027491 13.636133 -1.6351806 -24.416304 1.5628688 14.270255 -35.586338 14.393008 -0.44924223 -22.174505 -56.693615 35.801796 -1.6131053 8.907274 -32.853027 -22.267368 -17.588606 10.219475 18.901348 -8.353012 28.160162 7.5673923 25.848501 -10.92624 -5.221291 0.047582306 -1.7254393 11.830113 -7.181674 -15.66013 27.04028 9.437499 2.0115097 -12.572904 32.13082 -4.180709 -43.774998 -1.5090203 29.91279 13.837715 -5.1704297 2.605752 4.4124393 17.141024 -24.693665 20.682821 11.893377 -5.8716326 46.828983 -31.06769 -12.89898 17.748173 32.956715 25.677177 29.563953 11.797694 -35.259853 -11.85794 22.361076 -63.814686 54.015583 25.31761 -40.69436 25.923603 -0.14752555 13.22646 -41.736115 55.301968 67.70731 14.684104 15.573755 -11.900841 50.11766 44.954716 -26.990887 -1.5116512 10.865342 14.086589 69.71968 -24.341133 -24.529562 52.586555 -41.465 6.490873 27.101826 14.125172 -30.570456 13.651605 -0.012379929 17.005226 59.230217 31.967781 63.604507 -14.689516 -59.702168 3.599726 -28.337208 -0.99224067 18.881918 -8.201539 89.08852 25.896622 -37.047462 -0.8363238 26.336412 37.129246 25.540201 -6.0913835 -10.960691 0.7576324 41.11 41.394844 -10.453678 -7.660458 -34.993214 7.560268 -31.43471 0.92869544 2.6107023 -12.562999 7.962925 -24.951473 11.957381 -2.6131148 20.745018 17.198305 8.646674 21.961536 3.8079855 21.923658 5.82091 2.614384 7.362754 8.18043 3.0514517 -5.059104 17.803087 44.69246 16.819403 -2.686802 -7.5365515 2.862019 -1.8076086 25.501482 6.096281 -9.591091 -24.332067 -13.364935 -16.942287 27.342585 -6.1014266 0.67663264 14.275652 -18.5599 -7.3428593 -2.276798 -2.0055437 30.290644 -13.658243 -30.64516 -31.276327 10.987013 14.571974 16.77673 -0.40598017 8.503757 8.569014 3.9525852 -7.6001115 4.960545 33.89838 -3.4108217 -45.47858 -20.424192 -9.864675 -2.9701807 -1.4306202 -8.853127 26.719812 8.13685 6.263984 -22.985228 -8.630399 -8.218768 11.584073 10.564695 -20.831703 19.388412 20.169207 26.735401 0.6504344 -46.720375 -19.715006 13.361115 -23.48903 -20.06634 7.290021 -5.158813 6.667425 -12.579872 21.908827 18.94856 33.651234 -7.2710977 3.8600116 -0.09611992 4.55423 3.3759313 48.66362 43.16823 -6.25937 -21.51425 23.637814 21.476803 -0.16903627 -9.111318 8.315082 2.8167193 31.292114 -28.833786 -19.29144 -12.98548 39.626625 10.66663 16.313135 -19.96131 55.38251 -6.2146745 13.513526 -48.67867 -8.903076 -12.689284 26.37386 11.800525 |
23,724,518 | UDP-3-keto-alpha-D-glucose is uDP-sugar having 3-keto-alpha-D-glucose as the sugar component. It is an UDP-sugar and a secondary alpha-hydroxy ketone. It derives from a 3-dehydro-D-glucose. It is a conjugate acid of an UDP-3-keto-alpha-D-glucose(2-). | -0.093260124 13.856475 0.6498115 2.0343158 1.9590633 -20.86941 1.35223 7.1327467 13.692144 3.0674438 3.0140026 -7.6516647 -5.819289 14.552874 3.011586 -2.908806 6.551693 -1.9957647 -26.10853 13.130114 -9.343232 -14.002681 -12.301597 -5.180935 -10.29396 0.31142887 -0.64555615 9.227801 -1.7487377 -7.9063277 -0.07590857 -0.45171207 5.710841 9.020308 16.985975 2.610855 0.8764833 7.897428 -1.0501044 -3.516179 -8.360272 6.6839085 -1.9331582 -4.388579 -8.53101 0.0445875 3.5440032 3.5317576 -0.10940474 10.658691 12.703616 -3.7426038 7.8276014 4.6962204 12.0796175 -3.4945774 -5.2003455 -0.42954257 -8.015647 -3.6867216 2.7568629 -4.8498893 3.3184829 7.8636055 -5.982452 1.2669711 3.0644507 6.2681365 3.6390696 -4.7709885 2.6135926 6.4967356 -11.794745 6.081446 0.57127154 -3.184857 -15.895607 12.298485 2.001485 4.7543945 -4.7888765 -9.333015 -0.18229997 1.610285 -0.84662867 -1.6415137 12.416536 4.2896156 9.417518 -7.7988644 -1.939105 -2.4418287 3.6408834 2.2480168 -5.4251876 -1.9880708 10.850032 -0.14095788 1.8333222 -2.9407785 6.710967 2.7191424 -15.512636 -1.8632097 8.248601 0.25453162 3.44101 -0.66980946 2.468996 9.880248 -9.8541765 -1.6281714 -0.14210713 -2.388226 15.665538 -5.608155 -2.2729201 -0.9960214 11.605311 7.9615912 11.236944 0.014574001 -20.157724 -3.8818388 8.677948 -17.162111 19.719728 10.181402 -5.6912127 12.603268 4.5613885 4.958078 -14.520739 14.383589 25.824884 4.082793 11.536986 0.46750116 15.260572 16.994516 -1.751402 -2.3033297 2.2810104 7.2074347 23.609678 -6.9850087 -5.583481 19.228374 -14.254773 1.9052186 13.832503 2.6163921 -20.748888 0.5609244 -2.1585066 6.2563953 18.918812 10.928604 15.506176 -8.027816 -11.94666 1.7226275 -17.160582 -2.4351513 5.2428327 -7.9784355 29.25012 6.460455 -12.202579 -3.815063 7.5545974 9.177804 11.04864 -5.9743743 -2.1142368 -3.5928326 15.547435 7.5814734 3.9752505 5.48434 -6.9820933 0.3832052 -9.624906 -1.6719147 5.5045257 -5.297308 2.2031693 -5.904532 2.2569985 -5.866867 9.812921 6.19704 4.89731 1.7475946 -2.688624 8.703806 4.3634276 -3.9584384 -4.717233 0.5823265 -4.4686394 -7.7866354 7.393385 13.092385 7.9360995 4.872595 -0.18206057 -4.022153 5.2934375 9.858528 5.1359367 0.6600059 -5.0869513 1.0993712 -3.1815686 6.826489 -1.550747 4.858686 6.7947755 -5.6630287 -5.0032153 -10.744148 -3.9036977 6.4129734 -5.738443 -11.008038 -8.083356 -1.378928 3.5820866 -3.3785892 1.107357 6.3862777 2.9797096 3.1495876 -6.387758 -2.644031 11.904457 -1.6616518 -8.656477 -5.92002 -0.61265224 -5.656286 -5.5889316 -2.5056853 9.296002 -1.17835 1.8778296 -5.618421 -1.393071 -2.8546793 7.893173 5.5629754 -1.7147881 4.1107454 3.1036701 9.674976 0.001753524 -15.835176 -6.2866073 2.8903296 -6.648445 -4.5975924 -2.2927835 0.32352468 0.38084915 -5.6419425 5.681853 1.8567786 4.1807647 -1.431407 3.464003 2.7648313 3.2040136 -2.912792 16.127924 12.24451 1.0022743 -8.762132 2.9245598 5.147423 1.1164349 -8.32708 -4.668507 1.9765052 8.204428 -11.927076 -4.5099115 -6.8616343 10.531218 1.8746047 1.1423652 -7.305869 16.978613 -4.7587295 3.1607745 -11.44501 -3.3102913 -1.5092654 5.1254034 6.4003706 |
25,245,251 | 15-dehydro-prostaglandin E1(1-) is conjugate base of 15-dehydro-prostaglandin E1. It has a role as a human metabolite. It is a conjugate base of a 15-dehydro-prostaglandin E1. | 3.8053694 6.189565 0.06928211 -4.5606675 -0.9160241 -6.338445 -3.8455439 3.8120036 -3.5586796 4.998696 5.3123746 -6.124129 0.17237264 1.3532325 -1.6715374 -3.4867449 4.157607 2.4349873 -10.27385 2.934746 -5.4290113 -7.930244 -2.9198616 -9.698073 -4.3091316 6.77503 3.5224156 10.717647 -2.9354339 -6.2249403 -1.346743 -5.692194 0.17562398 7.378069 8.999404 3.7466013 -2.0641081 9.503875 -2.270596 5.648827 -3.106395 -4.2804894 3.049076 -1.0219651 -8.059728 0.21743916 -0.7518115 1.2027813 -1.2792498 5.2663946 7.0329785 1.5227742 5.7347755 4.9465322 3.1782913 -1.6572403 1.3966714 -0.8477991 -0.30466467 -2.3247795 0.773645 -6.8172836 -0.36311257 9.234427 2.021144 -1.9970452 1.6453483 2.0770926 3.9185023 -5.429755 1.7895755 2.4120984 -5.812984 1.2101192 -0.37083122 -2.2605755 -4.9938293 6.6604853 2.172785 2.2166374 -5.3439674 -5.055091 0.0734006 5.8970594 2.7321024 -1.7540797 -0.061032742 1.0869254 8.262647 -6.1385765 1.5474946 5.245796 3.8629887 0.32002237 -2.3188834 0.7491707 0.5551589 -0.5731924 0.8497766 1.2371517 3.69574 -0.78266823 -6.2974634 -2.3653436 -2.570505 4.7076974 -1.0049604 -1.178972 2.006242 7.7572145 -5.4227924 1.0027772 -6.516933 -2.302926 3.6142247 -2.093175 -0.72016066 3.7906394 5.1047544 7.1525035 9.163728 1.0357053 -4.317024 -2.6284657 4.6963034 -12.483106 8.327672 8.294293 -2.3185482 6.1703644 8.311088 -4.1662083 -6.615791 3.8031855 8.566036 0.06474131 5.0066442 2.3177752 11.600318 4.5602555 -2.5004356 0.44421586 -0.27812946 6.804927 8.283679 -10.447284 -4.6410704 8.687522 -5.4314466 1.4660935 1.6008446 0.38951683 -8.423369 0.75412935 -2.9301946 0.84640616 6.7453003 7.078794 11.591499 -4.216188 -12.402916 3.7189033 -3.8564684 -6.2302113 3.8450212 -2.8221176 7.432099 8.219695 -6.3160615 3.876196 0.84683096 8.059329 0.6570328 1.6518993 -1.5428853 -0.6801597 8.930334 6.0645924 -5.82895 -5.84216 2.931629 0.4788146 -7.878816 1.5432583 5.929249 0.9263658 -3.4183495 -0.24052437 3.1755266 6.6174245 4.3771386 10.596287 0.7029436 -0.70297563 -1.6539514 4.2001243 4.4401584 4.540012 3.62598 1.441225 -3.7197616 -2.0670323 3.6521187 4.861212 1.2454776 -3.9168553 1.1155279 -1.193359 1.4014999 0.89242816 -1.1010493 0.7677616 4.3601418 -7.4665804 3.3737895 -0.80997604 -4.791217 -5.62591 3.0493097 -2.5460784 -0.21852043 3.8749206 -5.4243574 5.699828 -11.977133 0.30532357 -4.189691 1.2415031 -5.213037 2.4482346 1.7564802 0.95680976 -2.6247249 -3.6291974 -0.014089972 0.42057237 9.166993 -1.7040999 -3.845453 -2.8168726 -1.0314821 -2.650185 -0.58787066 -1.6336899 3.4238763 0.69508886 1.1299131 0.28538352 -2.8417773 2.9478507 7.516974 1.2416801 -3.7077513 2.8501198 1.484074 -1.3880596 8.536754 -6.0003953 -5.966195 -4.6214285 1.2451332 -6.168732 -2.1788974 -2.6149921 0.98795176 1.1007019 3.5567837 -4.633051 7.0776005 -2.749413 -4.316851 -0.95007133 3.3473141 3.8604999 1.7143372 7.0954313 -1.1674367 -3.3650417 2.413693 -4.357089 -7.4942803 0.5274095 -2.0157769 -1.3807603 5.8505993 0.34418154 -0.46558762 -2.2596188 7.205939 4.0596805 6.0776243 0.38377357 7.4733267 -0.22053471 1.2104657 -7.603162 4.778236 -1.3494545 4.777608 5.7073116 |
6,951,345 | (S)-2-trans-abscisate is a 2-trans-abscisate obtained by removal of a proton from the carboxy group of (S)-2-trans-abscisic acid. It is a conjugate base of a (S)-2-trans-abscisic acid. It is an enantiomer of a (R)-2-trans-abscisate. | 3.1115656 4.9311666 -1.0180693 -3.9090545 -6.0905027 -3.701042 -4.1180043 0.31480706 -1.7496568 5.9630136 10.983088 -5.111768 3.0540893 6.8149056 3.1090462 -3.9676645 7.369426 -1.2021264 -8.7855625 2.2483995 -0.64740825 -8.811935 -3.931147 -1.818851 -5.0003805 0.17248222 2.0623555 10.419845 -1.9473629 -6.9829698 -2.066849 -1.6921538 -0.60093427 4.460946 6.7797213 3.8796346 -0.025864141 3.412473 -0.35551268 2.1216915 -0.7703535 1.4823947 5.053644 -5.520147 -0.89805657 1.6964953 0.46723503 -2.8960848 -1.8161831 -0.36585292 6.9723673 -3.0014014 1.532153 3.455982 0.72849333 4.757424 -1.6416535 1.5681665 -1.2351952 -1.4756907 4.749574 -1.2373242 -3.3057156 6.160887 -3.0366366 0.13415995 3.4215598 4.9097414 1.1013846 -3.9237547 1.7784873 1.1331388 -7.8993397 -1.3444172 0.0880533 -1.9819618 -3.414297 5.5416536 4.1657443 4.4972167 -2.1226 -2.3428261 -1.3184911 6.132659 0.79899234 -3.0587244 -2.551553 -2.9595773 6.255802 -2.854762 0.16733941 0.4394585 0.8178531 1.6821202 -3.382268 4.036132 1.9569758 1.1066749 -4.2470784 -0.45600444 2.30778 -7.9389634 -5.007546 -1.4355776 1.2213861 2.4072697 -1.4057343 -5.818854 0.15495689 3.9824479 -4.6615267 2.1955185 -3.8187025 -4.410932 4.339624 -1.7688042 -2.0570116 -0.26496303 2.3013606 5.8692756 2.9772968 -0.62365544 1.4174685 -0.92267513 4.6411433 -8.22811 5.787833 2.9284954 -1.1536808 4.8886814 0.9869232 -0.76840466 -6.769508 0.16771758 5.6722026 2.6947868 1.5781531 0.44036412 8.607634 7.1714635 -0.69892526 0.052401908 -2.4773219 3.0669363 2.3013272 -9.119765 -5.449643 2.5707264 -1.0410321 -3.3529234 -3.8815534 -1.3587421 -7.4349484 1.7522755 3.0026345 -1.9518561 0.6795802 3.1453395 3.7600505 -4.399708 -3.0240712 4.4502535 -0.85176545 -3.1554596 -0.5271996 -0.29647118 4.5224104 5.0706987 -6.001345 -1.9065257 0.1978865 6.4965544 0.055359736 1.6594568 -1.876401 -2.3352354 2.6918519 3.8051214 -0.49328327 0.6407465 0.054845586 0.11477439 -8.717586 -1.1504672 0.52301395 -0.5726746 -9.8470545 4.703758 -0.994282 0.4793241 5.6823378 4.9883537 2.9933012 -3.4792051 2.5250301 1.0093018 8.174303 -2.7427087 1.4500769 1.2268169 0.06220618 0.1597998 1.0064375 4.6845417 -0.5718769 0.37014297 4.636939 -2.4359376 4.931034 1.6650045 -1.0332584 3.2010088 1.5122678 -4.0973716 5.4846563 -2.5588121 -0.80837387 -1.8055174 0.7379692 2.7759318 2.5920506 0.3887752 -3.9472334 0.3508721 -3.0722816 -0.36064172 2.544373 0.7131829 0.8661257 0.70916873 1.0526838 4.0901556 0.51442444 -5.004796 1.2960747 -0.66601706 -0.85993874 -3.8229144 -2.9100208 -7.0470357 -1.2759457 1.2554088 -3.8712382 0.1717473 -2.9347193 -1.9249818 -0.4437043 3.2807999 -3.2476506 -0.7321318 2.419337 0.9974909 -1.7178519 0.7028269 -0.85279673 0.15149966 4.09076 0.8389158 2.0115337 -3.1314473 -2.32091 -3.4389071 -4.568357 1.0410434 -3.5663648 1.1862342 3.976404 0.8821212 2.0265994 -3.081229 0.25462043 -1.12076 0.9175264 7.6783814 -0.26800445 0.2752127 1.0198457 5.64704 -0.010065302 -3.0307348 -9.346676 2.0145288 -2.266485 1.524418 0.6415153 -0.43941626 -3.333685 2.088592 4.0356383 3.647868 4.35917 1.075757 5.034313 2.0262637 -2.6153297 -5.1643844 2.0005438 0.5904243 2.518176 3.77078 |
50,367 | Buprofezin is a 2-(tert-butylimino)-5-phenyl-3-(propan-2-yl)-1,3,5-thiadiazinan-4-one in which the C=N double bond has Z configuration. It has a role as an insecticide and a member of homopteran inhibitor of chitin biosynthesis. | -0.034767643 2.3686695 -4.7783356 -1.3083397 -6.1200104 -0.56128764 -2.2577264 1.873515 -3.916622 3.011039 4.9056096 -4.324469 2.4482317 6.4389343 1.5282297 -3.031839 4.685891 -0.009656478 -6.947902 3.7298698 -5.1418514 0.51614356 -1.6814395 -4.6942677 -4.3595843 -3.6644895 -0.63996404 7.136694 -1.9923174 -5.4873385 -1.3560555 -0.32928786 1.8425137 6.403118 2.996637 3.2327619 3.7958002 -1.88794 -0.37142134 0.16488841 -1.314719 2.054981 2.661769 -2.7999866 -3.8872101 -1.2571789 8.403765 -4.39561 -0.9753356 0.10585605 6.1659765 0.11715399 2.46123 1.3967825 -1.7544657 2.7262447 -1.0613462 -5.3929935 -3.34341 -1.9477706 2.5362525 -2.145857 1.1862264 6.411258 -2.6785119 1.8214643 1.4366527 2.3773499 -1.1274481 1.245319 -2.170676 5.3161244 -3.7988906 -0.10386427 -0.1880964 -1.410624 -4.551525 4.9175644 4.9957166 6.0131536 0.3212583 -1.195952 2.1996052 6.109525 -1.1597733 -3.2207692 3.212112 -2.9261603 9.647961 -4.348368 -2.5291455 -5.931607 0.56788516 1.9039505 -1.2175494 5.786268 1.2673782 0.67264026 -2.9095979 1.6328257 -1.3556107 -3.523151 -1.2556506 -0.120508134 3.243934 -0.5036525 -0.6839802 -1.4143964 -1.3418604 5.3503327 -2.1645787 -4.549138 -6.279224 -4.241864 0.8724377 -0.9959854 1.515271 0.45625076 0.85286725 4.8668194 -2.0175965 -1.8720407 -2.2143722 0.5818704 2.5814452 -6.1522036 5.6378613 5.7641745 2.2885766 3.9331524 5.392508 -2.952376 -8.042891 1.4586576 3.1654222 -0.59421086 -0.34939 -0.34046987 1.6645283 3.3640609 -3.8450847 0.9037242 0.67130774 3.0785298 9.093157 -5.4735174 -5.0160694 5.1956577 -3.9085 0.986025 4.8553452 -6.0428996 -8.989996 3.6119697 -1.5376362 -1.9310306 -0.10528879 1.9055045 0.91586435 -6.5358224 0.92080605 -0.4347994 -7.115522 -1.4386607 -1.0486487 -3.4928212 10.449016 5.316255 -3.1690116 -2.9946036 -0.5987717 0.4469062 3.9837883 0.8061467 2.9893205 -4.6270323 3.5318668 2.9800777 -4.8851924 0.47861633 6.6457205 -0.6302175 -2.3762085 -0.18092023 2.1596901 0.08913513 -5.3030787 4.7725883 -1.9782517 0.77571875 6.657941 0.40136006 1.5243874 -4.3640165 0.6111345 -0.5585969 1.912885 -1.9877712 1.2196194 1.3268716 3.0744925 -5.3074055 1.9291668 1.9080861 -0.7113508 2.7609 0.69811696 -5.4749627 3.6291773 1.3237581 3.165477 4.5913777 1.5252466 4.0493946 4.5818906 3.3336287 -1.391071 3.8484826 -1.0491453 1.9635472 4.9108467 -9.250484 -1.9821502 -4.067306 -8.300713 0.15205106 2.9977617 -3.4076402 -0.33664978 -1.1568053 3.0278113 7.166671 2.6702216 -0.51536196 0.47087705 -0.69923156 -3.4562628 1.8942516 2.1566982 -2.153171 -0.09699567 -5.5740566 -2.2966077 0.35574764 -2.5575936 -0.21128729 3.7797184 -0.54749215 -6.2926216 0.7925153 3.3367615 6.828834 6.961586 0.4666252 -3.664267 1.2247696 1.3886613 -2.4778666 -0.031514257 -3.4147425 -1.8282193 1.2180775 -7.589318 1.3742176 -4.822818 -1.7520576 -0.66707575 0.8579353 2.994651 3.5175562 0.480675 -2.7775803 0.28886968 5.603112 7.41619 -6.813683 1.7437341 5.4349847 -1.4129257 -3.0937781 -7.2434697 -4.0105414 -7.1948905 5.6906714 4.7402573 -1.9274464 -1.4775808 0.3388223 2.9921913 2.3046606 3.0823157 0.4340658 7.979051 -5.5990176 1.4597983 -6.0737495 -0.20363116 3.816172 -0.70657825 0.71277446 |
23,663,956 | Valproate semisodium is a mixture of valproic acid and its sodium salt in a 1:1 molar ratio. It is used for the management and treatment of seizure disorders, mania, and prophylactic treatment of migraine headache. It has a role as an antimanic drug, an anticonvulsant and a GABA agent. It contains a valproic acid and a sodium valproate. | 2.4204154 2.6837764 1.3345186 -5.345556 -1.3755581 -3.941247 -0.9738195 3.1879985 -6.330532 3.8382304 5.868142 -9.41266 1.8343984 -0.73305273 -2.2493927 -4.5650573 -0.6719457 -0.53627944 -6.027707 0.8484783 -6.857529 -5.5493712 -0.3323092 -7.6042542 -1.9973803 2.3358212 1.4303911 4.7263722 -3.685637 -7.035244 -1.4717926 -4.920795 -1.488931 5.707295 4.638259 4.357011 -2.0141487 5.962336 -0.29655442 8.378965 -2.4081233 -4.2365584 0.17301172 -2.7934418 -6.3532114 1.7569401 -0.41771436 2.0548317 -0.5912993 4.8233647 5.3147297 2.1596398 2.1038387 5.300193 3.323596 -1.3376676 3.3642747 -1.8460685 -1.0133829 -1.7556849 -1.2615047 -7.4667816 3.7199688 8.504893 1.3072268 4.3548436 2.2914572 -2.7093377 2.8118567 -0.10161033 1.1037656 0.76241267 -6.938706 0.33653304 -3.159763 0.041849658 -1.7767158 3.46974 0.033602543 1.1256013 -5.0875387 -1.4718473 -0.4530834 5.915164 2.244544 -3.5289023 1.3749083 3.0155234 7.252897 -0.3505556 1.6347351 2.702891 0.11454077 0.14761169 -0.46279722 3.762712 1.1487235 -0.111599974 1.5546694 1.3448555 3.2290833 1.933699 -4.185901 -2.5593095 -5.158019 2.4816024 -1.5824754 1.1110795 -1.3756304 5.9723134 -3.9929965 -1.3841189 -5.945027 -1.430011 -0.034518592 -0.3424474 0.88520426 3.8337178 5.279763 4.7746058 6.4268184 1.3332272 -3.1177773 -1.7067583 0.17752352 -6.0401773 6.477191 8.622944 -0.6622325 2.013399 8.673884 -1.0607059 -6.627455 4.388703 5.2674127 0.14413893 0.7747219 1.44724 11.647887 -0.7587365 -4.01657 0.20513494 -0.68655837 5.2586017 7.323866 -9.00358 -1.5414515 3.6197968 -1.8656316 3.0469031 -2.160865 -0.44256353 -8.61128 2.7190738 0.32296485 -0.94954985 5.9723287 4.8360314 6.6351833 -0.37541848 -7.838215 2.3094103 -2.267375 -6.501726 2.7109208 -4.225964 6.2989573 4.8426776 -5.562661 3.442746 2.06234 8.839678 -0.7992991 3.1189542 -1.7859998 -1.0439992 9.624266 6.6649203 -6.0839243 -10.937789 3.807274 0.095995024 -4.534887 2.8560197 5.4472265 1.9579687 -3.4197447 1.7751107 4.0352473 5.0340395 2.3477488 9.780843 -0.42856872 -1.6939303 -1.4607649 0.10905939 3.2527375 3.3079565 1.2522062 -0.11159697 -3.859155 -0.46893996 1.9666926 4.9495087 -1.1863754 -2.5763907 1.8326252 0.4882877 2.7701766 4.0809565 -2.8634508 -0.30600393 1.7914482 -3.4852014 3.0530849 0.27476418 -4.7955937 -2.3696873 4.9041786 -1.3415222 -2.424551 3.8881757 -4.934902 4.453658 -11.965918 0.98688424 -3.4911509 1.1880753 -4.7182612 2.6863477 1.6870186 1.7939756 -3.5005386 -4.167689 3.3092606 0.33655438 5.938821 -1.7056158 -2.6907415 -0.7338668 0.17835918 0.3360264 1.4816315 -0.69075394 2.769942 -1.3771603 0.82279706 -0.5288454 -5.058922 1.6265475 4.8166304 1.9763682 -1.0638742 3.5294414 -0.15065663 -1.9481496 5.1812983 -2.209819 -1.2791281 -1.543129 2.5342093 -3.2056684 -1.6071825 -2.6904783 3.355617 3.531865 2.3489177 -2.2149272 6.5345387 -2.1259582 -0.108906105 -3.532401 3.1587908 3.9507816 4.218789 1.746742 0.022973523 0.045976818 2.4540706 -2.1775835 -5.4619365 -0.015878929 -1.76371 0.8107015 7.03716 1.6429249 1.3501271 -3.0463226 3.6423352 2.3115082 9.601164 2.1264415 6.2992954 -4.998595 -0.70604396 -8.56856 -0.09045275 0.73028874 3.7279067 3.7433362 |
20,848,947 | 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate is conjugate base of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a carboxylic acid anion and a steroid acid anion. It is a conjugate base of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. | 4.6020103 6.604279 -3.5922985 -2.9510393 -5.297548 -8.946331 -6.7279515 0.4137132 0.68195593 10.191 6.2345533 -8.539346 -0.9606433 11.186695 3.285804 -1.1058946 8.173283 -2.3719704 -10.563869 5.6780596 -8.790609 -10.937181 -8.481298 -1.8628356 -7.200651 3.91923 1.0559723 14.711767 -0.49843377 -8.570094 -1.3158994 -0.7234539 -1.1207693 7.5690546 9.850597 1.6688583 -1.5482702 5.4631557 -4.8846145 2.6299992 -5.094825 0.46834326 10.644003 -3.5759523 -3.280067 -3.3378792 2.6504693 -2.2157629 -2.4121902 5.7951093 7.5896435 -3.6073277 7.362688 0.19900948 4.1523933 5.0661874 0.8087513 2.7431893 -2.2269456 -0.77172947 6.7500625 -7.5871143 -3.466543 8.00465 -3.1833816 -1.1565062 3.645069 6.2375236 1.8191434 -4.943303 -2.7941341 4.468335 -8.577059 -0.71679944 2.7179158 -5.578212 -3.177328 7.6460576 3.7643113 5.314262 -2.206019 -3.20306 -0.97519 7.482811 2.221856 -7.3261676 5.3256865 -2.1961143 11.857156 -4.779228 3.4175146 -0.715879 -1.7286558 0.81895286 -3.7187781 6.3848853 -0.39430314 1.8098812 -5.294829 -3.2026768 0.2292079 -8.733928 -9.94908 -1.1781863 5.1628036 3.1974716 -5.8578205 -8.135076 -5.0188613 7.955517 -9.839414 0.88624406 1.9516822 -0.48151 7.118458 -4.24703 0.5302506 -1.0009011 6.121576 7.2141557 5.877171 0.9982475 -5.456895 -2.5222495 7.2682543 -11.891758 10.989069 6.4891815 -4.879146 8.192299 7.0120344 2.4863584 -9.001379 1.0386045 8.992174 3.314105 5.3714595 3.4839191 8.9882555 7.0105247 -5.8975205 0.51382864 0.35577866 5.7266083 3.134934 -5.461538 -5.8386946 3.4314263 -4.697957 -0.18440339 -1.5282089 -4.8303857 -10.267013 1.4945238 2.6400795 -3.0108132 7.321283 4.2186403 5.7256813 -2.7912252 -6.5557084 3.0842197 -6.7746058 -5.7164507 -7.657757 -3.8909788 8.532222 2.370479 -8.176575 -2.416318 -0.7959368 4.853875 1.7908728 2.8058176 -0.9465984 -4.9406867 1.4312263 8.504275 -2.8333478 0.53507733 0.49473765 6.516739 -8.017647 -1.1620702 5.0712113 -0.020568032 -5.8871555 2.90264 3.0352242 5.346604 8.29519 7.1091113 4.0221505 -5.4032173 0.031067163 1.2545149 8.139373 1.9166745 1.9247833 2.629603 1.165225 -2.3730674 5.4784675 7.8242846 3.9417312 4.6013184 4.7199087 -1.8704448 3.7189746 5.9916115 -0.86239785 0.9894564 -4.0684905 -6.111644 2.4632494 1.053264 -1.6622977 -2.9309535 -0.040239893 -1.2832291 3.841856 -7.7378626 -4.6686735 1.5934182 -2.9965873 -7.49427 -1.9948384 0.8855334 -0.6909376 3.6533656 2.2106256 2.456418 3.2496 -3.7682583 2.8724818 3.0559433 6.417716 -1.2044508 -0.8053533 -8.569353 -5.7658844 -0.87899494 -5.55749 2.441213 -4.882864 -2.9411016 -0.44228265 4.1324205 -4.1431627 -5.9438596 5.009001 2.3622885 -3.8422139 3.6436713 0.2459383 6.329875 6.835993 -2.395307 0.67558426 1.7087748 -5.0900874 0.30655646 -4.174988 2.2028928 -5.0380197 -2.6738195 1.6003821 -3.240029 4.10585 -1.2893647 -1.5070596 -1.1061734 -2.2008893 7.1209273 8.995294 -1.4722148 0.9657607 0.12990214 -1.503692 -6.7072554 -9.022513 -3.271243 0.91807014 1.9796338 3.4709435 -6.333409 -9.510165 -1.0867447 7.987297 3.1051822 2.5893085 0.16228656 12.645144 -0.4070952 -4.233779 -11.142405 3.7414882 -2.161453 1.8098626 5.241405 |
10,256,384 | Bistratamide G is a homodetic cyclic peptide that consists of L-valine as the amino acid residue. It is isolated from Lissoclinum bistratum and exhibits antitumour activity against the human colon tumour cell line. It has a role as a metabolite and an antineoplastic agent. It is a homodetic cyclic peptide and a macrocycle. | -2.5109358 12.236359 -12.500294 -0.9464781 -6.7201157 -2.1778665 -6.819847 -0.17010215 -0.69042486 2.240246 -0.91786057 -12.680237 -0.44859925 18.386715 -1.1470028 -6.5336156 1.6733961 0.3600597 -14.640091 4.0977387 -9.014964 -6.067692 -3.9646318 -6.386259 -10.158034 1.6970419 -2.854816 9.47546 -4.38657 -5.9567075 1.2941883 1.7252018 2.2407365 11.997314 12.556588 5.8348536 -2.7358534 -2.64804 -6.983374 -2.488918 6.2572155 2.3871858 -4.753724 -6.919244 -7.0308495 -8.514394 9.251257 -1.376213 3.9511938 5.588771 9.500967 -0.54521394 7.8085017 10.022872 1.1840528 1.0860419 1.6013865 -5.9502907 -4.3333135 -1.8359846 -1.3782352 -7.9522953 1.513875 9.829404 -7.3435373 -0.2249004 7.5254273 11.610829 -2.0859883 0.2844594 -0.5420921 8.580804 -14.651412 -10.386728 -2.1964402 -5.058348 -12.1226635 15.244737 12.472447 13.708846 1.7343676 -5.1705227 5.036768 9.105755 -0.26060468 0.392092 4.1797905 0.5447081 15.650891 -10.704805 -9.767014 -9.7459135 -0.14600964 0.9011397 -4.7165093 10.388599 1.5535059 5.4648056 -1.0666541 2.3873181 -2.0010772 -16.124733 -12.063194 -2.5115268 11.786845 -0.5641315 0.20512344 -1.5448356 -1.7982105 5.155341 -6.2195935 -8.407102 -14.847223 -5.7027206 10.733055 -3.9341192 4.90389 0.008009627 5.1783895 13.487695 7.7838426 -4.256212 -11.380714 -0.91418934 11.66705 -13.979568 21.688713 4.9175215 -1.452429 10.420781 12.298731 -5.1703553 -13.424956 2.8244252 19.2989 -0.09440532 3.9026728 1.9098083 8.070208 10.795696 -8.534715 -6.131132 -8.814288 9.828309 9.981215 -5.082422 -3.507875 6.1683064 -13.2094 -3.3387628 3.3712735 -5.2432995 -27.023197 6.9350677 0.37044698 -10.388545 9.021644 5.032954 2.4700327 -15.537464 1.3430207 2.4186995 -13.704438 -4.83169 4.6225452 -4.0096216 14.10584 7.698167 2.087205 -6.363892 -4.8572106 2.9265883 9.046055 -2.59008 -2.6339183 -9.317404 4.924266 10.371112 -2.2394028 2.6999588 2.1371799 0.13810496 -3.2201927 -7.1571665 8.047945 -6.5815406 -4.8527093 11.064439 6.478886 -0.89437985 12.316732 4.492498 1.0760564 -4.7289577 -1.4474812 -5.088305 3.410345 -1.4484793 -0.23162466 -0.78009796 2.3937302 -9.465663 4.137671 11.218449 -1.3990964 5.2435036 1.187289 -9.10737 7.688632 -0.028791398 6.095903 6.534255 4.5512214 5.9947543 7.1961226 8.692191 4.466407 5.4446344 -5.7066836 -2.5737708 2.4497585 -23.511286 -5.401359 -5.1445866 -13.752438 -3.4422238 8.343924 -8.469158 0.24304351 -3.492252 1.2421033 8.5502205 6.415879 -7.1246123 4.259206 -3.236673 3.5751686 1.7185144 8.614715 -3.383267 0.33635083 -9.290089 -3.0961032 0.103859834 0.5075705 -3.0054142 3.8623798 -0.19418406 -1.4048852 -1.5994468 10.22815 3.9181147 1.5938817 4.452936 -4.5021777 4.540807 6.712047 -3.8152552 0.25334477 -6.147896 -2.0378034 -3.7425954 -15.4436035 9.112789 -8.547012 5.076593 -2.0006073 3.3280873 1.4155663 9.341738 0.5119704 -4.1992226 -1.5758659 6.7574615 11.928076 -7.3279085 10.699212 5.918953 -1.0047685 -7.378718 -13.752622 -4.553572 -3.360188 12.617776 8.301877 -6.2338414 -4.9008827 0.85017097 10.045164 -1.9081054 -0.47014636 -2.5644886 14.381627 -9.482235 -1.7849894 -12.588639 0.6822792 1.5505033 -5.797023 1.8638921 |
2,966 | Debrisoquin is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite. | 1.52337 5.3189425 -3.1424673 -2.1805131 -0.08387363 -4.5995107 -7.3724895 1.7633028 -4.432887 3.3388274 4.0640783 -4.6454825 -0.68205935 3.4193442 1.2114699 -1.2078938 2.8406842 0.7813584 -3.643848 3.1366904 -3.231436 2.4410684 -3.4192817 -4.053729 0.5400578 0.62788355 -0.42004952 5.8513527 -1.5167991 -2.3376307 0.0070557 -0.31579468 0.92558396 2.570855 0.97025067 0.18714997 1.3434285 1.2572296 -0.43298107 -0.55796677 -3.5414689 0.63272864 1.5455956 -1.1080568 -1.7390351 -1.7119702 2.816652 -3.6580594 -1.6743315 0.3372759 2.3690681 -0.58409023 0.68632334 -0.13377912 -2.197813 0.20683794 -1.5915617 -2.2384055 -3.2015316 -1.4268094 1.274721 0.4063837 -0.83203256 0.7374338 -0.871895 1.361903 -0.99749446 0.6572428 -1.75298 1.7253726 0.6220714 3.2149012 -1.4345739 -0.9253186 0.09281315 -1.944978 -1.4038031 3.004505 4.3939233 4.9806814 -0.3310144 -2.7131958 -2.3157005 3.095258 0.7607343 -3.1312518 0.9107635 -1.6902666 5.8884845 -2.455328 -0.10915059 -3.259491 -1.995262 0.7703194 -1.5046387 1.7703758 -3.3621013 -2.0105014 -3.8040872 0.85529137 -0.42893252 -3.146163 -3.3222904 -0.7328785 2.6384501 0.44285798 -0.21312732 -2.682492 -0.6600435 2.8079882 -1.0172397 -1.7139668 -0.99756384 -0.27585602 6.2191176 -3.5506082 2.3304765 1.846248 0.6314242 4.0734477 0.23780489 -1.1400021 -1.3626428 1.7176211 3.6080594 -4.2356057 3.9574862 4.3929234 0.94544166 2.604299 4.2083383 -0.2114276 -5.348678 2.6287518 3.737803 1.0536608 -0.41999564 -0.40644422 0.95507073 2.7003417 -1.7379168 -1.0225658 2.4458156 2.862886 3.135683 -2.0888464 -2.946286 2.7515173 -3.5477817 1.7044787 3.2548742 -2.7086675 -2.7644832 -0.13950951 -1.571662 -0.79350907 1.8083003 -0.12039459 1.2403182 -3.5338018 -1.9120377 -1.9983616 -3.5752182 -2.5675743 0.874435 -3.4271715 5.342785 2.1209798 -1.0813979 -1.8275576 -3.0318322 -1.8447723 3.133129 -0.49245727 1.8887901 -1.1765723 -0.33291632 1.3096101 -4.360206 -0.44786328 5.2415094 0.09884255 -2.6600404 -0.7154336 3.3089252 -0.01638399 -2.298164 0.50620466 -1.6410627 1.9631017 5.6356845 -1.0127589 0.83480173 -1.3510025 -4.8634796 0.14668362 2.5119195 0.008598633 0.51998305 0.7853809 3.645015 -4.763505 1.0092596 0.9294671 2.074585 1.7401212 2.1662378 -0.9309694 1.8970246 2.8070242 -0.48397714 3.5815732 0.9821911 1.075448 4.297006 1.0723712 -0.1294649 -0.2494171 -2.4969027 -0.26909614 4.167154 -5.5137043 -2.962441 -2.9953916 -3.7824292 -0.32455653 1.4540434 -2.71378 -0.82999545 -0.42582867 0.4716215 2.538156 0.13775313 -0.10544589 0.16732624 2.001273 -0.88421655 0.9690486 0.5323256 -1.1712375 0.34035516 -4.3349123 -4.2894607 0.81096524 -3.4771416 -1.8173641 2.5696502 1.1881927 -2.262662 1.4100442 3.6349478 3.5793438 3.8775406 0.60134006 -2.1266687 1.7591875 2.8345466 -3.8464017 0.87690675 -4.1110296 -1.8452305 -1.5941492 -2.900932 1.483039 -4.4922295 -1.5035706 -1.3339257 2.0669372 1.615516 2.4220333 -1.3549384 -0.7689473 0.6885345 4.6595583 4.927047 -3.4081028 0.49624088 0.6961114 -3.8146129 -1.9954898 -4.651554 -3.5749912 -3.2916698 1.1283927 1.2545264 -3.3031948 1.0842326 -0.56978804 1.6490101 -0.83051705 0.9129937 -1.1071396 3.655436 -1.3783517 0.80794287 -4.350286 1.1937796 0.10801544 1.3060144 3.335908 |
70,680,377 | N-(2-hydroxyhexacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 26 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. | 3.6787908 8.549637 3.2690074 -16.435017 1.9867349 -12.168507 -4.9103746 10.475092 -11.39526 6.086798 11.136287 -17.9607 1.070507 -5.0930476 -3.3718345 -6.963047 -4.3192973 8.615441 -19.19777 -0.07850113 -13.076292 -8.241285 -1.2369618 -25.435898 -6.4236603 14.778841 3.4835994 16.722431 -11.18058 -9.589764 4.059498 -10.2093315 -3.3105972 11.6305275 14.977124 12.665852 -10.22054 24.512594 -7.0408707 14.471153 -3.4611242 -18.478443 -2.0904768 -3.6514556 -19.880085 -1.0401627 -4.9838767 7.4035654 -1.8721057 14.780996 13.769437 8.09238 11.033797 10.289249 9.607709 -13.610559 4.8107986 0.01829034 1.440095 -7.594353 -4.5036907 -22.15362 5.386869 24.164658 10.169077 1.7694999 1.2504194 -1.3889217 3.8911362 -5.2737675 -0.647136 -1.2898772 -9.853386 10.309839 -5.5342207 1.5455909 -3.4716897 10.836086 3.2764378 4.6384172 -15.29098 -2.371926 1.2723011 14.358758 5.3812585 -3.2086682 7.256687 5.924784 25.323286 -10.405269 4.3004813 9.998244 9.423875 -3.1789858 1.9241076 0.45089546 0.27464575 1.6465365 6.6843233 15.907508 11.232649 9.173829 -9.959712 -3.0155668 -13.846488 8.298634 -0.3603025 7.095571 6.8241076 16.921509 -11.089305 7.5953045 -16.266022 -3.4014988 3.3020508 -3.7872164 -4.8016615 9.529914 11.952327 20.352732 22.212963 9.291851 -13.671473 0.79179347 7.8117847 -28.43616 14.699646 23.113214 0.1711295 10.252629 23.97526 -12.291363 -8.75947 8.134588 13.354346 -7.3146763 7.148319 4.5562186 27.07853 -2.9995308 -13.826709 1.5647769 2.7596796 11.259771 21.690033 -30.688057 -9.852607 19.981152 -16.63605 1.2381946 5.294715 -1.9260522 -14.1430855 7.966085 -9.165963 5.179012 10.087793 19.928442 27.07291 -1.3905423 -17.559772 4.935519 -9.982806 -15.722364 14.266943 3.345189 12.773799 15.961954 -7.846184 13.007896 4.6676893 19.709822 -3.1836672 0.60518056 -6.2634 -3.00292 27.402199 13.22396 -26.656645 -29.002537 2.664911 2.5850365 -10.280089 4.0629783 14.617112 9.482922 -3.7420485 0.9515457 12.125297 19.662071 6.0726237 24.688307 -6.2156324 -3.6686392 -0.07002357 3.411718 2.4018743 13.176209 10.49267 2.523057 -10.523795 -1.2588018 6.8783813 6.7265754 4.6490774 -15.355167 1.7821074 -0.04998496 2.6181045 0.5771174 -5.226869 -2.508624 8.679295 -16.939411 -1.1087072 -0.24291188 -13.36108 -2.4938662 16.142332 -8.000688 -6.636427 11.031177 -8.437309 8.851616 -34.60566 4.194716 -10.938028 1.6925027 -14.043695 17.739439 0.19013382 4.1402426 -11.232202 -8.158591 3.8997707 -1.9506439 19.63302 0.85676754 -9.450611 0.89805245 -3.034562 -5.8341417 7.5691857 -5.857927 9.409773 8.559333 1.9595985 -6.1346874 -9.214271 15.116513 12.335194 -0.5096593 -1.8150644 7.2486463 2.186588 -7.7233105 12.1930895 -13.16682 -12.644271 -5.437899 3.6226776 -10.825403 -2.0002518 -7.371649 10.469218 1.2206609 4.2467175 -10.360985 15.718033 -7.3871174 -8.791211 -8.853394 -1.1389222 4.0423326 4.2825375 21.312025 -6.6902413 -5.981228 13.576502 -8.384976 -11.609849 -0.13306147 -6.0279846 -1.3755219 19.279955 7.993927 0.4836799 0.24488741 13.64197 11.667526 15.936046 4.956733 12.693796 -3.8255856 4.341992 -15.4572 8.775434 -0.63617134 8.374286 8.903727 |
6,420,174 | N(5)-sulfo-FADH2 is a flavin adenine dinucleotide that is FADH2 bearing an N-sulfo substituent at position 5 of the flavin ring system.. It is a member of sulfamic acids and a flavin adenine dinucleotide. It derives from a FADH2. | 1.7309053 23.49317 -3.3067906 -2.6301472 1.4908233 -25.308327 -9.7211895 14.462889 11.393665 5.333121 15.014643 -22.78407 -5.1015334 26.65955 8.473067 -3.9787838 6.6293764 -1.5049344 -38.50588 15.399532 -18.43649 -14.556726 -16.33181 -10.302107 -13.069282 1.9952828 -2.5744584 16.65571 -5.2956033 -17.70091 1.538459 -0.66826844 6.1799426 14.916203 18.091553 8.634324 1.9043715 13.171955 -1.52551 -6.249445 -7.832284 4.066536 -1.7383415 -10.902354 -12.48814 2.1858795 10.956247 0.5648204 2.4480076 9.805614 16.86994 -4.88394 9.494239 10.946593 9.354054 -4.7681847 -2.7965107 -5.50521 -12.348866 -10.20581 -0.38016495 -5.804992 7.967744 9.671223 -11.303265 0.2603171 3.2383122 7.0207787 1.0992627 3.5879965 5.560721 5.0562973 -13.4490385 0.5762036 -4.871235 -1.1632619 -17.030415 17.409384 13.921209 14.446142 -1.9238068 -12.163841 5.22324 10.495279 -2.6506736 -3.167557 13.334122 6.0526795 17.655874 -14.157471 -6.3422766 -8.043137 3.9105654 -0.666866 -3.5242252 7.8677645 10.685973 -1.7567629 -2.3817494 2.4468737 2.500714 -2.0256977 -19.406984 -0.47381902 8.793773 -5.1380205 4.442023 -0.84164625 2.4927838 14.031027 -13.650648 -4.696533 -6.574552 -7.362317 20.57627 -5.2554274 -0.53058255 2.584547 13.910137 16.242153 15.152124 0.38983554 -30.394579 -3.7602267 13.97783 -17.991589 29.78974 13.114353 -4.0904937 16.763542 10.366676 3.2696834 -22.076897 15.383099 32.43851 2.2015746 10.815233 -1.9871482 23.28081 21.15897 -2.6254234 -6.211184 2.7312772 12.460819 29.67106 -13.564868 -8.350271 25.133434 -19.196684 1.8770272 18.647217 -0.3479988 -33.46568 -0.44997883 -4.752243 3.8016431 22.019047 15.571587 14.741501 -13.1549 -8.167558 -0.443817 -27.115925 -6.6295547 8.425438 -14.974039 34.192593 8.5661955 -8.879457 -2.1575968 4.7900443 4.2740455 19.029892 -11.146687 1.8908889 -3.3520343 18.738407 9.422702 3.912207 3.9737763 -2.4803345 0.7093142 -7.206546 -4.472824 14.599855 -4.7670083 -2.1780944 1.8483346 1.8682367 -4.2083645 20.3205 8.208998 2.1729295 -3.9638247 -6.23203 4.270712 0.13845295 -8.231564 -5.7398944 -3.8015225 1.0212051 -11.609344 12.282357 12.747788 8.515081 8.292057 -0.9276654 -11.149153 12.658193 11.815393 6.809295 9.382084 0.12937894 13.845172 2.0089355 10.980613 2.0985024 11.696733 3.5351129 -6.426644 -2.3305435 -23.796774 -10.496854 1.507168 -16.119087 -12.848925 -0.010291398 -8.053443 4.112698 -7.0234823 1.7305202 17.683224 0.30528566 -0.6799426 -2.6169834 -3.8365898 11.817613 1.5796205 -4.3333855 -6.2299776 4.097628 -15.731513 -9.819195 -2.7779362 9.894127 -1.3973722 5.414649 -5.1449013 -4.5309606 -0.181215 12.24374 12.585911 10.872107 4.7680583 -2.773753 7.085766 0.85028315 -19.238281 -6.560576 -5.9889517 -0.82873344 -8.1974 -6.058757 6.681815 -5.1303244 -2.2904162 3.6100583 1.0453836 2.841658 0.11352626 5.0780835 3.202148 1.2666079 0.89133567 27.083473 5.5266685 4.688567 -8.055 1.5912132 0.6929027 -2.4226315 -10.423407 -7.0224996 6.532849 16.20619 -15.2288265 -2.6000335 -4.095203 13.012206 -2.2221262 6.3601637 -5.332524 22.293888 -16.26517 2.2869582 -14.0423565 -7.056018 4.5923934 4.415605 6.595532 |
11,966,273 | 3,4,4-trimethylhepta-2,5-dienoyl-CoA is a multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,4,4-trimethylhepta-2,5-dienoic acid. It is an unsaturated fatty acyl-CoA and a multi-methyl-branched fatty acyl-CoA. It derives from a coenzyme A. | 6.0666456 19.717188 3.3001184 -6.200959 1.9042069 -25.550005 -2.2870126 14.712251 5.145014 14.938079 18.691769 -13.445797 1.6203021 9.923441 7.856428 -8.831747 12.20429 -2.2993796 -35.98149 16.04753 -19.821438 -19.028141 -18.565807 -19.11265 -19.653267 4.603404 6.8088884 22.938349 -8.254185 -15.847891 -1.1974124 1.1480619 5.575188 19.178299 22.1891 9.67341 6.8476043 17.079353 2.3361 3.4328284 -11.4916725 3.763714 -5.539722 -10.248583 -18.712334 0.85199493 9.023378 -1.4226251 -2.90982 10.122997 21.658554 -1.2434074 11.922546 11.766755 18.865103 -1.4139607 1.4962368 -0.39508203 -7.323315 -14.8492985 6.2748575 -11.302084 12.422029 18.903383 -8.702489 0.10071978 8.075733 3.0830352 7.2730327 2.2904832 1.9562582 10.9979515 -24.801315 9.363894 -1.3012258 2.450972 -22.783422 10.634443 7.5029783 7.860653 -9.592408 -9.101923 -1.108705 11.642307 3.440532 -5.189587 9.106738 4.884289 17.219675 -10.393793 -5.167257 -4.1839566 8.874113 6.665769 -6.957629 0.19225073 16.205448 -3.573858 4.6531906 2.3896813 11.712899 7.154997 -11.184551 -3.0864651 -0.331245 -2.4009066 -0.76768076 0.3950895 7.7474794 23.247759 -18.604176 -5.9040875 -15.1198845 -6.117908 12.042819 -3.4934528 -4.2706695 4.737993 13.270237 15.478483 15.782634 -2.103885 -21.326012 -1.2098106 10.8610115 -23.50419 31.069052 16.728148 -6.012305 22.689325 12.335749 -0.01867497 -21.65847 20.527199 27.21417 0.51303136 6.7806134 0.38340563 30.231207 18.702976 -2.2183006 -5.3322663 4.6913295 18.30448 29.441673 -28.06393 -9.867768 27.249893 -23.960283 3.840636 14.339278 -1.719434 -25.517097 6.723018 -5.840732 5.052877 18.427813 21.272167 25.38122 -14.453098 -15.289489 2.395955 -21.195448 -10.337672 7.0020504 -11.557759 33.217392 15.63466 -17.947151 -3.5208294 7.0741234 14.681077 12.305958 -4.856725 1.4449185 -7.4645443 26.658087 11.289898 -1.9274427 -2.41021 3.7232363 -5.6883945 -9.638553 -1.221234 15.062646 1.7709079 -5.074152 -4.012245 1.1004801 -3.0025303 17.480799 11.907921 6.7798686 -6.3911657 -1.2010001 9.7565775 6.3708234 -6.71433 -1.4501132 -0.9484782 -7.2723475 -9.053518 12.451994 16.862486 0.19723205 3.6185987 3.2998369 -6.004545 13.345009 12.577069 5.5545793 6.653878 1.0904008 3.7099955 5.1832395 12.590001 -5.8931503 8.532352 13.541785 1.4336652 -1.8587497 -7.61152 -10.045896 8.692327 -17.358704 -8.395359 -6.2502804 3.7986908 2.7684758 -1.2366161 1.1137236 15.687544 -7.1468225 -5.58288 -1.0355713 0.97385544 15.298257 -4.5964246 -5.724278 -7.7714114 6.171525 1.3753412 -1.7406774 -5.680124 10.6484785 -1.6126255 1.00765 -8.831581 -6.3884463 -1.9859053 14.824428 9.849981 6.9609723 2.0778992 -3.7302496 7.7375026 5.326553 -20.651844 -4.457394 -3.0568247 -4.5442605 -9.431596 -6.648755 -3.4701896 4.097248 -2.9060335 12.39649 3.7104485 9.573102 -7.512891 -0.7907641 5.2140203 14.460611 -0.2687842 21.866398 4.4187517 -4.93182 -10.306061 -0.9961667 2.1348212 -2.5684428 -3.249798 -9.755142 1.6671526 11.610707 -10.635138 -1.5269972 -6.3152814 9.787456 -3.338386 16.457535 -5.4749312 16.176828 -7.2617345 1.3878503 -18.985191 -2.4520257 10.38758 8.03476 6.904075 |
25,245,586 | 4-amino-2-methyl-5-diphosphonatooxymethylpyrimidine(3-) is trianion of 4-amino-2-methyl-5-diphosphooxymethylpyrimidine arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 4-amino-2-methyl-5-diphosphooxymethylpyrimidine. | 4.0026035 8.707928 0.5984334 -2.2958407 2.4542165 -5.8508677 -3.3413708 6.867122 3.2291045 4.3413453 6.451668 -4.6503034 -0.5529759 6.514107 2.0088296 -4.5315866 0.73212916 0.4021866 -9.556605 3.1719604 -6.333764 -4.8970737 -6.19887 -2.5201156 -6.386655 1.1149209 -1.7044076 5.4876513 -3.2301018 -4.145963 -0.65591025 0.43446577 1.6203024 3.9592645 6.2214575 2.8832645 2.2162466 4.508221 -0.325329 -2.3411772 -4.121404 1.9632018 -1.1515766 -4.8335557 -5.4345984 0.82672554 5.4756055 -2.1789005 -0.4815637 -1.4876906 8.196706 -3.1252134 4.810783 3.4836729 4.8088136 -2.8911726 -0.2133006 -4.430576 -6.4686747 -4.3717623 1.0052041 -2.3617818 2.0512722 2.8906631 -0.22527272 0.8026538 0.61631787 0.15853801 2.1535065 1.0683297 0.57363474 2.4944346 -7.544755 -0.7253858 -1.3515342 1.7893957 -7.005284 3.1153889 3.4981143 2.9136152 0.046041273 -3.769403 0.5874319 -1.1073258 -2.6057518 1.3816462 5.803336 2.93145 5.1104603 -2.4295762 -3.7601979 -1.002722 2.0178504 -2.0685258 -4.1249743 1.6613691 6.3206353 -0.5978278 2.2652838 0.42207462 3.7789392 0.6116068 -4.3925557 -1.1620597 -2.0783956 -2.0667126 2.6803951 -3.2586641 3.9267848 4.9036107 -5.9333754 -2.3836343 -3.3574975 -2.0498188 8.333646 1.0353847 1.5951877 -2.0241323 4.990348 3.056666 7.6231585 -1.479492 -11.2627125 0.9968637 4.8706503 -7.1377344 10.119767 4.687025 1.3348593 6.469319 4.518204 1.6035042 -6.801288 4.2748256 8.612201 1.9702196 5.5471025 -0.49185678 8.074523 5.6082625 0.6239465 -1.7856063 -2.6030736 4.687631 7.046 -7.2710295 0.27289346 8.87922 -8.446135 1.3167413 6.1758723 1.3362975 -11.012035 -2.884113 -0.5823171 2.0314357 5.859434 6.7920504 4.4881487 -4.113639 -1.6842132 1.62492 -7.9758143 -3.3131363 3.2326143 -6.3904614 7.622805 2.4310355 -4.7030215 0.20484415 3.1858065 2.5377002 5.682777 -3.1580188 -0.44908622 -3.6962216 6.210442 1.8696921 6.398908 -0.81718314 -0.52096 0.5409756 -0.9801621 -4.1092215 3.040409 -1.1889212 -0.39732784 1.0700653 1.2776258 -0.8332651 6.0602446 5.157961 0.11643753 -0.6409385 -4.753599 -1.3195362 -0.3283623 -3.663587 -3.56356 -1.8208578 -3.6336405 -5.0635176 4.490574 6.3787885 2.0867279 3.9058542 -0.009106167 -0.6332041 8.22993 5.9854193 -0.9800317 2.5439692 0.9128839 3.9741516 -1.6538582 1.8187044 0.7957326 5.6580296 4.7390585 0.108031064 -1.6973364 -8.072511 -4.405479 1.9702655 -5.286826 -4.6979513 2.8606186 -4.349866 0.14351338 -3.572 -1.6098084 6.9114537 -0.17776501 -2.6100552 0.017550034 0.0397577 5.260108 -3.5607677 1.7922015 -0.29153058 3.3130682 -2.5546825 -1.370478 -3.2145975 4.9573126 -0.851584 1.9092895 1.1291715 2.2589605 -0.54462606 1.4434127 1.2126809 3.4863348 -0.65251756 -0.39389485 3.1950674 0.608652 -6.6910872 -0.6598363 -3.347269 0.17000683 -1.300944 -1.3598534 0.662698 1.6724828 -1.4875705 -2.1369498 0.96366024 -0.25440136 0.16898978 -0.14827347 4.3897467 5.6800723 -1.7989948 8.515487 -0.68664396 3.3630447 -5.7011414 -0.30438873 2.0277283 2.993745 -5.2179728 -5.047073 0.9249158 3.3501408 -5.2843137 2.5443096 -2.5097704 -0.030975167 -3.0062788 4.1486325 1.2521545 2.3167179 -3.6982684 1.9653921 -3.1983585 -2.9443583 5.0917253 -0.17832892 3.0509603 |
464,205 | Tenofovir (anhydrous) is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens is replaced by a [(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(isopropyloxycarbonyloxymethyl) ester (disoproxil ester) prodrug is used as the fumaric acid salt in combination therapy for the treatment of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug metabolite. It is a member of phosphonic acids and a nucleoside analogue. It is a conjugate acid of a tenofovir(1-). | 0.24913877 8.880452 -0.24169478 -3.4509752 2.3393164 -7.6802864 -6.149632 6.846356 2.360626 4.020801 6.307775 -9.727789 -1.8738842 8.881085 2.7830138 -0.35804212 -0.26308104 -0.08479543 -13.143166 3.8462136 -8.133971 -2.4626372 -8.920194 -3.5304637 -5.300836 0.7126927 -3.4219496 7.118322 -0.035658628 -6.0524263 2.7661502 1.2691936 1.505107 2.724574 7.1992664 1.4374893 1.8099372 4.8765316 1.1499771 -3.5204105 -4.1243463 -0.7404251 -2.5697694 -3.6061924 -6.9072785 -0.10475461 4.0354176 -1.0363832 1.4458219 2.0824645 6.450881 -2.2254457 3.1510482 3.6782496 2.7362335 -3.400579 1.5969732 -3.7928035 -3.919769 -5.594811 -2.5001938 -4.146429 4.498485 5.0123563 -3.1488333 0.25667793 0.4615562 0.11094189 0.9297772 4.123591 -0.37092224 0.9837701 -6.8485827 0.4800768 -2.7216034 2.5312376 -4.397141 6.20579 3.604368 4.318757 -0.9816854 -1.8859589 1.9093264 3.6832771 -2.1429825 0.017987654 5.6722784 2.1136472 7.662809 -6.1279793 -3.0774293 -4.442171 2.3803296 -2.185302 -2.190892 1.7936703 2.2371519 -1.3247098 0.8192664 0.3458963 1.5879806 0.7501559 -5.077883 -0.4831491 -0.07868445 -2.4726162 3.0367398 0.56859285 0.9786345 6.433387 -5.4281344 -3.117345 -4.45971 -2.4308012 7.084683 -0.9839334 1.3453141 1.9550097 5.9766955 5.0269575 6.6391654 -1.2038288 -12.283031 1.7787968 3.7874756 -4.6379747 12.455887 5.4287863 -0.7570825 4.1421576 4.5281854 1.1518371 -7.791459 6.1009645 10.559729 1.0236329 2.0794396 -0.9495323 9.656623 5.656922 1.0536861 -0.75164956 0.98300046 4.875843 7.494786 -7.7176266 -2.8888376 9.886129 -9.400659 1.0890203 7.6131277 -0.5232258 -11.889764 0.6704025 -2.4767308 0.98106265 7.952885 6.7649746 6.1524796 -4.9635835 -0.3288781 -1.1073024 -9.853793 -4.610023 1.1936077 -7.5662 12.594834 3.3216238 -0.3237664 0.08168654 1.5651598 -1.7456892 7.167453 -3.9598384 2.4115841 -2.8187993 4.1410136 -2.2028587 1.3278182 0.20575592 0.18444832 -1.9464121 0.7857189 -3.4268417 8.656418 0.047428444 -0.42633718 1.339765 -1.1010436 -2.5673552 9.686643 2.602057 -0.8401154 -3.501093 -3.469862 -0.55593634 -2.7961757 -3.451976 -1.3851099 -2.1838794 0.8650925 -3.0289207 4.714838 4.7577014 2.1142044 2.886607 1.4852647 -4.581051 6.3521132 4.3132935 0.886801 3.5923421 1.85432 7.565358 -0.004174255 4.6767955 1.8861331 6.6908307 1.9432206 -0.87290215 -0.35169885 -12.24138 -4.4810057 1.3081136 -6.556349 -2.8135662 1.1236663 -3.8342774 0.49747783 -4.3189564 -0.5541601 5.915824 -2.0911846 -0.9493857 0.35757798 0.82044697 5.3841643 -0.3656948 0.72682494 -0.9989579 1.1571404 -3.6570013 -3.0929663 -0.63629425 4.550298 -0.3462335 -0.031777892 -1.9276109 -1.181378 -2.7486339 4.703117 2.223114 5.5024176 -0.381464 -0.7380177 2.3304253 -0.8575598 -7.7224827 -1.4531158 -2.2110405 -1.0860094 -1.502113 -0.64358854 3.6884418 1.4999435 -0.09690106 0.33025426 -0.10310756 -1.3002458 1.0006337 0.37059224 2.4409535 3.11788 -1.2105846 11.26248 0.12474774 3.083802 -4.3669662 -2.3463042 0.48595625 1.9637463 -3.9935234 -1.2577553 0.55363977 2.772483 -4.167115 0.8292307 -3.816143 -0.6298671 -3.9494174 3.4033697 0.08292207 3.2821493 -6.5155125 0.31505322 -4.966556 -2.161598 3.4039326 -0.34489924 0.6147537 |
86,583,338 | Bacilysin is a non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has a role as a metabolite. It is a dipeptide, an epoxide, an alicyclic ketone and a peptide antibiotic. It is a tautomer of a bacilysin zwitterion. | 0.67248166 3.9809513 -1.7595948 -3.1996264 -1.5323212 -6.399206 -1.6392558 1.1468309 -0.9128683 1.0246274 2.8182402 -5.5802794 -0.81434095 2.7265222 -1.564843 -1.7449739 1.8418428 -1.5622764 -8.57415 5.021525 -5.755802 -5.5606213 -5.0491858 -3.3183408 -4.3358665 1.7134049 1.6803012 5.2632723 -0.8246871 -4.3209457 1.8444386 -2.4992158 1.2253644 5.4921227 5.98681 1.4952567 -1.1617305 3.1693854 -1.3370961 3.9723678 -4.1319637 0.6848911 0.61516595 -0.08565472 -5.003003 -2.1501293 1.3627369 0.12331565 -1.6835518 5.0202165 4.954864 0.42872256 0.7260588 2.1634517 3.8394177 1.5253718 1.5930629 1.5912763 -1.2952948 -1.385812 -0.49095103 -3.4603188 2.1588001 5.3730326 -4.1376114 1.8459392 4.782458 4.4091916 0.54578424 -1.4166272 0.26764858 3.8939757 -3.809345 -0.92276645 0.2473243 -2.2256162 -4.125824 2.993031 1.6606466 5.0410476 -6.1481667 -3.4685307 -1.4605466 4.2500067 3.4016278 -4.120141 0.4142704 1.1594819 6.115982 -2.5265028 0.092353255 -0.029983759 -1.8191204 3.0095482 -2.8821487 2.2001877 -0.08046331 -0.3758843 -3.1159344 -0.45064807 2.238858 -1.2234017 -5.0191603 -2.1348805 3.3017912 -1.0710514 -2.6018755 -1.0761827 -2.3099728 3.5644457 -3.8316352 -3.052061 -1.8201213 1.0529836 4.0045524 -2.7104468 0.66713583 2.4316742 4.3799973 4.217166 2.1016119 0.5604169 -5.170161 -1.8045225 4.1759863 -7.4259305 8.872212 6.4815373 -2.2483914 2.8145156 6.2409415 1.8208864 -6.7557025 5.1787558 7.665003 0.2361512 1.4571196 1.1924825 7.978923 2.8371506 -0.64501715 -2.4929 0.8169614 4.9447784 6.221025 -4.8485336 -2.312272 5.1846004 -4.5717454 -0.93964976 1.1904474 -0.4996459 -5.8658023 1.5695444 0.27991262 -0.59885967 6.7584796 2.3477263 4.3290606 -3.4732447 -7.325261 0.957134 -4.479769 -4.4427137 -0.3801254 -5.4628835 9.617126 3.3547623 -3.462613 -1.680321 -2.7862508 3.9661806 2.8460515 0.21219763 -1.8283117 -2.3794024 6.288593 6.918623 -4.965985 -3.9897027 1.7281336 -0.09558517 -5.587329 1.566095 4.612412 0.7138289 -0.32358542 -0.5689308 3.6993046 2.8546472 5.06714 4.214393 3.3838377 -3.0444658 -1.886315 1.7738451 3.096651 1.1660697 1.2490929 -0.27244627 -1.712983 -2.654796 2.534842 5.135132 2.0107307 -0.10442954 3.1494405 0.3611254 2.2631316 3.2789416 2.1749349 -1.6994882 -0.6616861 -1.3330523 1.2262913 3.1317518 -2.2386992 -1.2231019 1.3389196 -0.34993196 0.8689302 -1.0957377 -3.8037853 3.3575547 -5.6827116 -1.9955508 -3.4962835 0.21414179 -4.588281 2.2940993 1.3179406 0.9858197 -2.2302454 -0.11759511 1.1260573 1.4839864 3.7597919 -0.059057087 -1.6892159 -1.7459941 -0.49233937 -2.2644742 -2.4247823 0.02355548 2.2118647 -2.44601 -0.094153516 -0.5090105 -3.1530938 -1.2204936 6.1105886 3.216163 -1.5928042 3.466162 -1.5633008 2.5326684 5.1544867 -4.6147757 0.36607707 1.232239 -1.8489509 -3.3428159 -1.2162247 0.03297314 -1.5093908 -1.1220955 2.6134174 1.2968317 5.0406537 -0.9523111 -1.2486166 -1.1114154 0.5841181 2.870661 6.932143 -0.4087271 0.7834886 -1.1061591 -2.0018063 -2.0459306 -6.2394505 -1.7883594 -0.8321766 3.1254063 5.0194755 -3.5836644 -2.7472816 -0.6492414 4.4966516 -0.015899573 4.597311 -2.9938097 7.3729033 -2.9949234 -1.4154365 -7.2377496 1.0820704 -2.1370604 1.5852398 3.5265791 |
67,065,305 | (S)-prasugrel hydrochloride is a hydrochloride obtained by reaction of (S)-prasugrel with one equivalent of hydrochloric acid (the racemic salt is a cardiovascular drug). It contains a (S)-prasugrel(1+). It is an enantiomer of a (R)-prasugrel hydrochloride. | 3.6357179 8.188002 -4.4083776 -3.9144976 -2.6162958 -7.020867 -9.399906 0.7765848 -3.7927976 2.7011395 5.3905745 -5.3705955 -0.24725218 8.925443 0.14529443 -0.30538952 6.0232863 1.0172876 -6.8696055 6.499281 -5.6717253 -0.9894693 -4.1277895 -5.951882 -3.2303817 -1.7233033 0.013768017 10.23799 -1.3247435 -2.6992538 0.4133537 -0.09683887 2.296917 5.0198636 2.2889726 1.8412101 3.5409806 2.465492 -1.7324322 -0.51998377 -4.8288054 3.1866899 4.6873 -2.4227598 -1.2335323 -2.294976 7.502128 -6.6200666 -1.1525557 0.4569184 6.436147 -0.41845942 2.0069623 1.1847821 -2.7687657 1.9383607 -0.7211156 -2.6146097 -4.577327 -1.9364117 0.20193589 -1.0956976 -0.65033185 5.099921 -2.8213832 3.143223 0.36564752 0.76090324 0.2935722 2.3748085 -0.15998386 6.940734 -2.5285077 -2.0541856 -1.2429242 -4.4727955 -4.69243 7.628867 10.027413 7.506532 -1.2519101 -4.3516273 -0.9198343 4.634189 1.9136815 -6.7627106 2.4729 -1.8565342 14.3709 -3.8871517 -3.0333457 -7.556311 -3.3913965 3.1567693 -3.7425659 5.332363 -1.218837 -1.9205444 -5.981496 1.0763955 2.2977438 -9.275781 -7.2339745 -3.4659927 2.6931098 1.6092304 -3.983964 -5.133751 -2.4069421 5.2666306 -2.5738125 -3.7665124 -1.6600214 -0.5486441 7.663303 -6.366935 1.2659329 3.5737574 2.0944808 6.3269567 0.9701659 -2.371133 -4.081458 -0.19720644 7.1828213 -8.952298 10.510024 7.6545086 -0.37902844 4.859463 6.6979613 0.29823798 -13.482865 4.883638 10.799446 2.8353832 0.64409274 -1.3482196 3.4430077 5.6336007 -4.625507 0.018738933 0.49228603 5.3157606 6.2671595 -7.880876 -4.1735907 5.1772776 -5.3370595 2.3853865 3.2233949 -4.3686085 -7.7277455 1.9007821 -0.02225484 -2.211215 5.503924 1.7608504 1.5132084 -6.800831 -4.517428 -0.75649565 -7.9836144 -4.7553678 -2.7410977 -7.016683 11.243745 3.8918023 -2.387575 -3.1295729 -4.168821 -0.727594 8.067507 0.61808795 2.232974 -4.0228543 2.6065035 4.6664386 -6.472132 0.50922483 7.8645506 1.6329849 -6.143976 -2.2018993 5.67104 -0.62743205 -5.9720836 3.7040102 -1.2548052 2.699166 10.930977 1.0381118 3.6953766 -4.801116 -4.2292986 -2.4818296 4.8238845 -0.675889 -1.3213652 1.3357265 4.906333 -5.9710555 3.0826526 2.83498 2.7629147 3.8935297 1.6662037 -1.2307782 4.833461 5.786984 0.23394792 4.3644915 1.4013056 2.6638901 7.0650043 3.2671723 -1.8555306 -0.7902756 -3.7903628 0.3267979 6.9694233 -6.970144 -6.0058255 -5.053108 -6.314052 -1.5908543 4.5318375 -2.5487216 -0.3032001 -0.46902522 3.1049693 6.820793 3.1248937 -2.4910595 1.2036717 3.8224726 -3.256868 2.9451008 1.2449815 -1.2493865 -0.266334 -7.1046534 -5.286963 2.3822858 -3.5861049 -2.7172906 3.7632155 4.932536 -5.578111 0.72469646 3.9822946 7.241727 6.0625153 -0.4550771 -6.760446 1.1619639 5.0762024 -4.07245 3.7922099 -5.417611 -3.1743898 -1.834567 -5.0732265 2.051897 -9.461095 -2.3375823 -2.6411092 0.49504817 3.5953803 3.7945027 1.2368429 -2.333151 0.270358 9.569214 11.112924 -7.569139 0.2831276 0.8060186 -5.7349815 -3.916411 -11.654192 -5.272667 -6.034868 5.1745033 1.7018536 -5.1656775 0.67356247 -0.84507763 3.5192444 -0.06867249 3.4545627 -0.48323953 8.612995 -4.439107 0.9530418 -9.46447 0.35785216 0.53308296 1.1342827 4.212948 |
24,755,550 | 2-phenoxy-6-quinolyl triflate is a member of the class of quinolines that is 2,6-dihydroxyquinoline in which the hydroxy group at position 2 has been converted to the corresponding phenyl ether while that at position 6 has been converted to the corresponding triflate ester. It is a member of quinolines and a triflate ester. It contains a triflate group. | -3.3994555 6.1243443 -2.9063852 -2.009845 2.6974986 -7.556263 -9.396341 2.3571038 -4.8930645 3.5679271 9.14998 -5.8201637 0.023685642 9.556415 3.2841382 -2.1386344 2.891381 -1.7488048 -12.523076 7.390636 -11.028982 -0.33150482 2.4139702 -8.002436 -3.0269783 -1.9164952 -1.311946 7.444276 -1.4856246 -3.0815167 -3.8018546 1.7147923 4.019476 6.3588767 -2.1981702 4.295726 6.6313825 2.3712645 0.019681565 -2.3712687 -3.5908382 3.1349676 1.3564949 -3.9790854 -4.935208 -5.4861608 10.666623 -6.3308396 -1.1118286 3.0349293 8.310668 4.4674597 5.6438932 1.8358557 -2.8118935 1.9935497 -4.246405 -7.2059083 -7.533611 -1.0684067 1.2207674 1.1944411 -1.2993636 0.5861926 -2.4601912 2.5258007 0.26445973 -0.76323336 1.8320282 4.019343 -1.3173645 4.1292896 -0.9625161 2.4554443 -4.821331 -2.4054577 -5.1026387 7.990003 8.674538 5.94943 6.8161197 -3.8527465 1.4435354 -1.5929399 -1.3044133 -3.0573177 0.3648506 -0.90188 10.877742 -1.2524772 -5.550232 -12.639742 0.009822224 1.7683094 1.6784652 1.6409872 4.678072 -2.7567606 -7.0894275 3.441324 -2.8961453 -3.1906693 -3.4690547 -1.6089453 1.1483519 3.277517 0.7798159 -4.335571 1.5777979 3.904961 -6.1410246 -4.0546103 -3.5797935 -3.6165018 3.534215 -4.0475345 0.96483856 2.22918 0.59939814 5.509265 4.3594794 -4.092278 -8.235983 -4.8274655 8.463627 -7.9023137 9.0754595 7.320878 0.6462604 2.352681 6.8125606 -2.120184 -10.0963125 3.9732075 7.43554 6.156936 -1.2336626 -7.93968 -0.5042022 4.620473 -3.2779799 1.8281726 0.9491721 6.9874268 13.972655 -8.907122 -3.8072548 3.9308877 -6.6928606 2.996934 10.250303 -8.236176 -9.625201 3.1320589 -2.6667864 -0.31183323 4.469293 1.8024051 0.8259113 -8.0987 0.98979056 -2.0315518 -5.8120127 0.22222394 3.3837152 -4.9882193 12.7397175 2.3638296 -4.4729424 -4.4575114 -0.075982735 -3.345406 10.089853 -1.273884 7.723449 -7.0048714 7.772145 -1.320849 -5.7651253 1.9568752 10.142248 3.4128487 -5.0172896 -2.3120992 7.332312 2.2555435 -9.528563 3.636166 -0.45448002 1.3185894 13.112217 -1.0223703 0.26336703 -5.8701777 -4.3195744 -4.7920485 4.370047 -0.962162 -2.8766766 0.8898035 2.0303066 -9.740283 3.5881357 4.0312834 0.8105966 3.4543633 -3.461805 -2.9879172 8.213526 5.693534 -5.02246 8.321835 2.1339533 6.080197 8.790092 4.6935115 -4.5379624 5.5916753 -4.773736 -3.4295824 5.364666 -12.85603 -9.596054 -6.519437 -8.977003 -1.1533439 7.238616 -1.6333015 3.8874738 -2.5952303 4.0448456 16.61327 3.6551352 -4.1042747 -3.261898 1.7955391 -2.9374268 3.4592736 1.7164026 -1.0814447 1.2390674 -5.4445963 -2.7945466 3.1881566 -2.2885044 -1.9446439 7.4878426 0.5894587 -8.197522 2.0104265 -0.15179396 9.038702 10.772221 -1.9537467 -9.655892 1.5365032 2.8997722 -7.483119 1.8422866 -6.698866 -3.3645074 -0.8429013 -5.98729 4.223448 -7.7551017 -4.2828665 -3.389836 1.4503604 0.9687511 6.0410533 3.9389515 -2.549302 3.6039724 9.400666 17.771843 -6.604491 4.8458524 4.479062 1.8391666 -2.9059296 -9.544411 -9.052364 -9.742693 9.837903 6.302556 -3.474664 4.451845 -5.3497705 4.1270046 0.70728964 4.319985 2.3717725 9.27499 -3.5881484 3.993313 -6.2743077 -0.024417028 4.857388 1.3919716 5.070921 |
54,750,158 | 1,4-dihydroxy-6-naphthoate is a monocarboxylic acid anion that is the conjugate base of 1,4-dihydroxy-6-naphthoic acid, arising from deprotonation of the carboxy group. It is a conjugate base of a 1,4-dihydroxy-6-naphthoic acid. | -1.8930068 3.143264 -2.302706 -1.9366579 -0.20720942 -6.3443327 -3.8291626 3.233676 -1.2645452 1.6884171 4.157646 -5.188318 0.15865354 5.377331 3.6978922 -0.79445386 3.0697 0.29886132 -6.6237507 2.9976864 -3.4797468 -3.5625591 0.6696338 -5.1355815 1.6777797 -0.5689029 -0.51230836 4.6857758 -2.4478202 -2.9004383 -1.8220464 -1.5179448 3.6971738 2.6315606 -0.3624775 4.0521274 0.7518772 2.0550106 0.7851873 1.3258709 -1.7076625 2.0978174 0.13325366 -4.220297 0.761399 -0.07554893 5.5791574 -1.9216715 -0.89359444 2.9373443 4.1363816 -0.14907527 2.0387778 3.740197 -0.84445506 -0.6400811 -4.541266 -4.155364 -2.1735606 -0.2064388 -0.8351596 -0.80211276 -1.7099912 -0.6000794 -2.2365491 1.5127466 0.7802315 1.5386364 -1.7192484 2.4272082 2.1899478 0.19906312 -0.6736841 -0.06005141 -2.352202 -3.1242883 -3.837151 4.0968256 5.535098 5.2471704 1.5886908 -4.411796 -0.24869616 -0.62940323 -0.14043486 -0.9923879 -0.7299974 -0.2066792 4.139554 -1.0762376 -0.9010128 -4.087351 -0.5441333 0.7064448 1.0584466 0.92854095 1.2098505 -1.1652886 -5.6859174 0.152124 -1.2535288 -3.8880355 -5.0081816 -1.9736128 3.0687337 -0.5964202 -0.151431 -2.7064385 1.3735212 -0.4988137 -1.6978313 -1.8706865 -2.5784 -1.3758159 5.72834 -2.8526216 2.7457616 0.18001558 1.541769 5.245802 2.0641804 -0.9951313 -4.279752 -1.504218 5.510737 -3.1563916 2.7855546 4.683738 -1.1418074 0.8825918 2.971278 1.7885921 -6.1526875 0.08204205 5.679947 4.0244017 -2.1645432 -4.73201 2.8581479 4.6185126 -2.1428783 -1.0494777 -1.4859229 3.0906544 6.6890507 -5.0912657 -1.5586833 1.181801 -3.9080942 1.3680623 6.224527 -3.1123455 -8.952403 1.3142982 -0.81176853 0.8493997 4.517769 0.273234 -0.14776516 -4.680286 -1.3181379 -0.57475114 -1.0585756 -2.1007178 5.2260838 -3.456706 6.977739 2.3630316 -3.5771685 -2.9603684 -0.31168643 -0.29452628 4.858907 -1.3961855 1.4049574 -1.3005795 3.5843487 0.9614712 -2.4518719 0.6847476 5.12576 -2.2817953 -5.901333 -1.6445054 1.5398331 -1.015252 -5.0636363 1.977826 -1.0378276 0.55434865 5.4174623 -1.3355205 0.32889637 0.3198046 -5.43395 -0.91403335 4.15995 -1.0577149 -1.7193633 -1.9522164 -0.5848349 -6.5836864 0.78230673 2.7991323 -0.5521043 1.0831994 1.7080883 -1.5774063 5.2970095 2.3035836 -1.5968552 5.3109965 0.61714727 -0.24752036 4.6094384 0.103830665 -2.3239672 1.7187221 0.7641575 -2.407266 1.2256727 -4.7351923 -5.23353 -1.5805833 -4.7822094 0.10557411 4.5113006 -0.72992086 1.031728 -3.2500265 2.0625157 6.611282 1.1910771 -1.4215215 -2.4767528 -0.5074166 -1.851609 0.12681864 0.8886332 -1.1764061 1.0365795 -3.8307502 -3.1079118 0.7415118 0.025884718 -3.0189242 3.1075914 1.2881634 -2.8343325 1.3644756 2.759623 3.5614207 2.2856495 0.20377758 -3.488159 -0.29771587 2.5214744 -3.26065 1.547184 -5.114352 0.11843631 -3.3754582 -3.8196132 2.9188654 -5.4179883 -0.20647222 -0.811799 0.67353225 0.6302612 2.1976194 2.3841927 -0.6619337 1.2931471 7.978172 6.9105473 -2.180533 2.7608895 3.7855148 0.1800943 -0.31228212 -5.4805617 -4.9001036 -2.0369453 3.993602 3.0014791 -4.108047 2.8918374 -0.17997718 3.387551 0.5947477 2.068514 1.0217953 4.3317666 -2.0892267 1.6100821 -2.8522701 2.1473978 -0.56766295 2.6318774 3.5715919 |
3,082,163 | 1-stearoyl-2-myristoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 32:0 in which the acyl group specified at positions 1 and 2 are stearoyl and myristoyl respectively. It is a phosphatidylcholine 32:0 and a tetradecanoate ester. It derives from an octadecanoic acid. | 6.220625 9.633727 4.4124904 -11.9963875 7.634222 -10.583648 -4.670626 11.162154 -8.287936 6.2325554 13.453622 -14.905557 2.9556556 -2.2090087 -2.6811147 -9.327968 -3.6956885 10.204899 -20.653893 -0.10827283 -10.403934 -8.940104 -0.34571707 -21.177649 -7.929642 13.955302 -1.0778011 17.39863 -11.675214 -12.824613 0.8886056 -10.222812 -3.360833 10.16545 13.789719 11.384462 -8.781255 28.912935 -2.987222 12.608933 -7.027359 -14.416299 -3.5559452 -7.249112 -20.859205 0.5337212 -1.0808606 4.3205547 -0.84138507 8.805498 16.37967 4.319075 12.300369 7.853164 12.456406 -14.784112 3.1218581 -3.814056 -2.476874 -7.441017 -2.675335 -20.390419 4.1959176 22.787487 9.900666 2.9750361 0.15809616 -4.178534 9.537719 -4.303141 -1.47494 -0.9273516 -10.8057375 12.588699 -2.8935914 2.4782214 -7.356061 10.901579 2.7366147 5.870313 -11.801279 -3.4451241 -0.690218 11.249027 3.0352259 -0.42680025 9.912921 8.511328 23.716524 -10.188653 2.2281504 11.559545 11.981311 -2.9490404 -1.9350451 0.003793925 8.566786 -1.5219548 12.522852 13.906049 11.476073 9.3907175 -7.7194686 -1.0015445 -20.664946 7.7583065 4.2096066 -2.874616 7.8515744 20.810814 -10.887857 7.8445997 -17.462034 -2.4724689 6.5428224 4.9941597 -3.3737555 6.048573 11.235113 15.250979 23.393312 4.896906 -15.898327 -0.8713746 7.6421437 -33.61717 18.28283 23.320435 4.3983846 15.36191 21.144945 -13.383038 -9.345777 9.612746 14.3985 -1.1471179 10.146122 6.2549076 26.93592 1.2780738 -12.982124 2.7622237 -0.58203137 8.337593 24.076889 -28.336956 -6.38064 23.470596 -16.491695 3.1266336 8.684285 1.3246908 -16.715307 3.858652 -10.885032 9.408554 11.231297 22.153587 30.128496 -2.3719711 -18.738565 6.6659026 -13.810859 -14.6941805 16.18719 -0.55242705 12.207319 19.325186 -10.834412 15.079338 13.090429 20.117535 -1.7332313 3.1243043 -4.7171555 -2.3271036 30.717941 9.831806 -20.934483 -24.555231 2.9120827 3.8278577 -10.223778 -2.0342615 13.638296 8.401644 -6.2301936 3.6734724 8.304465 15.408388 7.8104916 27.148863 -4.0570273 -2.200645 -1.6512223 0.3190924 2.0931346 13.567629 7.279115 3.4996426 -16.115862 -3.4188113 6.7025414 7.3972545 6.248749 -10.603409 1.8872079 0.66644776 1.9428685 4.9231896 -9.738371 -3.4507158 7.7163525 -15.911914 -2.7378151 0.77435404 -11.957533 -0.035742737 20.476849 -5.3349795 -6.8057957 10.976249 -11.236828 7.7829466 -33.237816 0.7959782 -10.342368 0.38923728 -9.799476 11.968183 3.8590987 7.1026173 -10.9647875 -11.793843 4.027858 2.1540327 23.623869 -0.5140316 -10.122995 1.6921799 -0.8340702 -3.5636804 7.424876 -7.0003843 7.8966136 4.8220534 4.4517703 -3.275461 -5.2017517 12.902206 8.925821 1.1222205 -0.3894964 1.3370774 2.667707 -3.6263654 9.954703 -14.895995 -11.913338 -8.939206 5.6629252 -10.97756 -0.2390607 -10.809861 16.058052 -1.0969585 0.2865009 -12.381431 13.883226 -6.840732 -10.435112 -5.310475 7.229138 3.9327843 5.7938623 22.009325 -7.446437 -12.110835 13.1446085 -7.6570935 -6.0858135 -4.9582963 -8.5861225 -3.861678 16.116356 6.802494 6.1932926 -4.6417274 10.300398 7.3629766 18.273891 6.551775 12.453103 -3.1174426 10.447568 -15.432123 4.9684277 2.9809551 8.813836 11.864054 |
11,870,241 | Hyodeoxycholate is a bile acid anion that is the conjugate base of hyodeoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a hyodeoxycholic acid. | 7.2728233 5.55263 -0.5950614 -3.904655 -4.8634334 -7.873072 -4.6116695 0.5143458 1.9939507 9.619815 6.3968863 -7.304813 -2.2111032 9.034839 0.47103068 0.5519664 9.192294 -3.4534922 -10.649344 6.529006 -9.345846 -9.893152 -9.677579 -3.080352 -10.476599 4.2130795 3.1007636 16.351273 -0.6163992 -7.190675 0.56662905 1.2417552 -1.6744139 7.3905325 12.991386 -0.3454814 -2.2413127 5.629838 -5.7459893 2.3259897 -7.4514856 0.1294297 10.277363 0.06934057 -3.0632842 -1.4488776 3.3729339 -0.9681711 -2.329478 6.843589 6.1946406 -4.5086584 6.9778957 -1.1731364 4.5063753 5.5713253 1.5349205 6.710847 -1.9156944 -0.15243128 6.6892285 -8.371862 -2.401544 11.382452 -4.3304505 -2.8054419 3.6064973 4.775831 3.5721483 -6.116699 -4.764002 4.129582 -7.498517 -0.48530942 3.097616 -6.438225 -4.2105584 8.341848 3.2472923 3.778403 -4.4982166 -3.6306293 -1.8796476 7.438265 3.183725 -7.999918 5.808758 -2.5848663 11.536497 -4.8097415 4.431241 -0.98535913 -3.00167 2.3321035 -3.650468 5.317315 -0.2531791 0.7347322 -3.5341704 -2.848527 2.692434 -8.028419 -9.779368 -0.16461226 5.588648 5.065035 -9.000167 -7.1536393 -6.112285 9.05339 -9.687752 2.0882165 5.687117 0.1632041 7.805981 -6.750686 -0.01376009 0.24991873 6.8650007 7.8362474 5.509963 2.396844 -5.443538 -3.1023571 5.9360404 -12.086088 10.639114 5.6214437 -6.397996 7.603039 4.5967007 1.442363 -10.840743 2.7117827 8.489295 1.9762511 7.12279 3.3994439 10.720969 7.3902664 -7.1132164 1.8194126 1.5160756 5.804802 2.5115418 -5.401781 -6.6925373 7.4342875 -5.7556763 1.3368118 -2.7256093 -0.8662939 -7.564534 1.3376085 4.9652267 -2.4840949 8.770664 5.4375167 8.108902 -3.270222 -10.565824 2.0825083 -7.3092027 -5.2546206 -11.560212 -4.299615 10.262403 3.3354986 -6.6570797 -1.972846 -1.1941415 4.864599 1.5766633 2.2312944 -2.9639893 -3.4219444 2.5383422 10.961787 -2.752993 0.38798583 -1.897467 6.421673 -7.511574 1.3789581 5.8017383 0.15343636 -0.2693242 -2.054785 3.6833715 4.7612224 8.427329 9.493009 4.8651853 -6.8411984 1.2921493 4.1139174 6.577237 2.1915133 3.1266863 3.8133614 3.2684436 2.1547246 7.423848 8.551998 5.3215084 4.931563 3.3233604 0.063927196 2.199778 6.974056 0.62555087 -2.5353868 -7.2036533 -6.4353495 1.4976441 3.2293782 0.46391043 -5.36213 -0.50802696 -0.11689252 4.4056883 -6.213094 -4.725277 2.36391 -0.8946269 -7.733811 -5.626383 1.5984122 -1.7192547 6.3147945 -0.22083244 -1.6414505 3.1088557 0.10232064 2.7998633 3.5146482 6.9012 0.16718145 -0.7867284 -8.042233 -5.713509 -1.1790788 -3.7432652 2.195526 -3.2773924 -0.6565703 -1.8403661 5.5128274 -2.8658216 -5.7237506 5.56154 1.0059566 -3.501922 4.5488744 0.7028993 8.7475195 6.6102285 -5.577439 -0.5748585 2.8914912 -5.5886292 0.7841002 -3.7482517 0.43005452 -3.895421 -2.4967735 1.9964125 -3.4029968 7.1647387 -1.6801227 -3.2666206 -1.3544565 -2.069495 5.4812202 10.107097 0.2137422 -0.27016264 -3.7672288 -2.5149517 -6.698115 -7.7797413 -3.925354 1.7227587 -0.5652673 1.9402168 -9.028833 -11.999 -3.6236546 10.756152 3.6783013 3.863819 -1.9698088 13.700518 -1.2186661 -4.3900313 -13.030598 0.82408303 -2.6630735 3.784286 5.0475187 |
91,865,745 | 1-tetradecanoyl-2,3-dihexadecanoyl-sn-glycerol is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid. | 6.3805285 10.013346 4.8973937 -16.22041 4.275129 -10.666855 -7.370347 13.555607 -11.84132 6.9152822 12.816042 -17.478529 3.756112 -9.922041 -5.586404 -9.7853365 -2.8544042 13.945132 -19.505163 -3.124205 -11.629015 -6.138549 2.8803875 -28.483135 -4.7588406 15.788929 0.31860027 18.052814 -14.209076 -12.357835 2.6530197 -12.040146 -3.328501 12.433482 13.871942 11.81585 -12.058911 31.795502 -3.7526894 17.119986 -6.676088 -18.947433 -1.5770165 -7.421633 -22.76585 -1.9554256 -6.7772207 8.947277 -1.7819462 15.17091 16.800247 8.963436 12.208967 12.824439 11.143349 -16.367203 4.5968256 -4.7097974 0.36336833 -5.649109 -5.510655 -24.624212 1.866892 28.383436 13.785918 2.075839 -1.3924465 -3.752142 10.319858 -2.607931 -1.6005634 -4.109316 -11.331495 14.548003 -5.5494013 0.22358288 -3.4730632 13.645136 2.8692164 4.208692 -15.544358 -4.3483205 0.20366494 15.641252 5.7862577 -0.07565232 8.445763 9.1997175 27.651306 -14.717104 6.9313135 15.372991 12.452058 -1.6588097 1.848416 -2.8919983 6.158272 -1.8765962 14.340088 16.67959 12.3273945 10.086094 -10.70465 -1.3505919 -22.69465 11.5724945 5.2355347 1.0683228 6.549239 21.702404 -8.931701 12.645554 -18.43256 -3.1268225 2.22653 0.12585014 -3.4754424 8.645994 13.881533 19.49217 25.736765 7.6476865 -15.489429 -3.0743263 8.919849 -33.23395 16.533966 24.133865 6.206554 15.121042 26.342295 -15.891766 -9.030799 11.247909 16.421728 -4.179576 9.931442 8.723467 29.816347 -0.08224259 -16.181894 2.406719 -1.2026099 9.993045 25.277868 -34.729294 -11.27089 24.433977 -18.025658 4.2283754 7.9747634 1.1644509 -14.469749 5.9319053 -12.895682 8.90311 14.826857 24.662216 34.68366 -2.229771 -24.571365 4.3680205 -13.855281 -17.606941 16.961546 2.2207925 14.866846 22.090225 -12.5907955 17.705835 11.638537 20.241268 -4.715061 3.4918773 -6.1688695 -2.030796 31.441547 12.07323 -29.216583 -30.124763 3.993726 3.0362632 -11.211177 4.225315 16.188692 10.735757 -5.176155 3.3068633 11.742943 20.543615 4.733998 29.974703 -5.7352405 -0.6907611 -1.5899749 0.63028455 3.2796466 17.470428 11.450468 4.4244084 -17.913452 -2.8763592 7.5418954 9.461947 3.6171665 -17.200138 2.8407166 2.2599823 -0.5618726 3.7393067 -11.547829 -3.0951145 13.277704 -21.431559 0.5806897 -1.2908003 -16.778233 -5.3719788 21.812563 -6.802546 -7.9407005 14.447779 -14.008566 11.806952 -42.40494 6.2209334 -11.126948 1.9240391 -16.13909 16.08538 1.9507732 5.3535824 -13.831238 -13.589897 2.5153003 3.6997488 28.306776 0.89732295 -10.4621725 2.9783626 -1.6745982 -6.210758 8.460498 -5.7072344 6.8852887 6.546764 7.40104 -5.268813 -8.75517 16.922497 13.569663 -3.1659305 -4.1844616 1.7166183 3.7550037 -6.5639987 13.687252 -17.471794 -14.884082 -9.855183 4.818246 -13.700279 -0.3509568 -11.35423 14.556 -1.104707 -1.0731682 -15.3603 17.054298 -7.8625617 -12.364581 -9.484659 5.34974 6.992194 2.3369918 26.098408 -10.88506 -11.783352 17.24652 -9.021492 -12.056518 -3.1169229 -7.4757385 -5.813493 19.747059 10.82439 5.415276 -5.003375 14.129534 12.076373 20.866404 6.656632 15.301066 -0.277078 9.85842 -17.742836 13.457423 -2.279174 9.719773 13.134716 |
5,287,708 | L-aspartic acid 4-semialdehyde betaine is the betaine obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is a tautomer of a L-aspartic 4-semialdehyde. | -0.032517917 1.4808495 1.22 -1.3722203 -1.9476678 -3.773679 -0.46793848 1.6688328 -2.2949667 2.5787034 4.1966796 -2.508154 0.22617072 -0.47921398 -1.0667038 -1.5243648 -1.4240384 0.9135607 -2.6560352 0.4875864 -3.8198702 -2.759653 -2.7116945 -2.349079 -1.2609042 1.9409359 1.5993458 1.8112946 -0.43733165 -2.218885 -1.0257363 -3.6790562 -0.6631071 1.5897074 3.0253947 2.0456967 0.28899142 1.4373071 0.760267 3.4718091 -1.0291388 -3.5044723 -0.21063404 0.23955053 -1.934232 2.00864 1.1129972 0.22938731 -2.0583375 1.6012309 4.0014715 0.19526345 2.05625 1.0892324 1.4529352 -0.26194707 0.33373076 -0.8018297 -1.3252494 0.33563307 0.06677907 -0.77270186 0.45942622 1.2471188 -1.8357241 1.6020544 1.4711677 0.07234354 1.7947996 -1.9058872 1.1490701 1.7044349 -1.5886827 -0.6257151 -1.7821699 0.36994457 -1.9496251 0.04791811 -0.36206558 2.458899 -1.9333284 -2.2607245 0.29543638 1.2435608 0.93214875 -1.739914 0.6177854 1.7426903 -0.6868586 1.4854764 0.033177502 1.5973822 -0.098597124 0.19031857 -2.6215763 1.074019 0.27983695 -0.4949434 -1.2655804 -1.0107901 1.3097892 0.18846792 -1.9257804 -1.6942346 -1.3675157 -0.8807845 -0.09538168 -0.72698456 0.3055287 0.60886 -1.63728 -2.2368343 -2.3904145 0.08362053 1.6051862 0.010746703 0.62397283 0.61324406 2.078113 1.4190832 2.5793478 -0.27095792 -1.4251409 -1.0445094 0.45948827 -2.8751497 3.2116652 3.5897725 -0.41983336 -0.2648269 3.1152728 0.0075023863 -2.349725 0.65513605 0.97242177 0.052002564 1.2572821 -1.1074573 4.009012 -0.17060825 -0.07569721 -0.49492005 1.4539528 3.7898853 2.9124868 -1.9263196 0.8535011 2.1817045 -0.8817985 0.090361945 0.07585664 0.9091218 -3.8405771 -1.350092 1.447174 0.06722243 2.2047942 0.78157175 1.7435353 0.060157835 -2.9356103 2.707989 0.43135026 -2.6190882 1.166069 -3.0740297 1.44666 1.2037841 -2.4210343 1.5108938 -0.27732244 2.6530232 -0.15049839 -1.0416303 0.44713247 -0.80293995 3.3118367 1.0892754 -0.54961264 -3.875644 2.7471461 0.5556583 -2.1871095 0.3576794 0.90675926 -1.0746812 -2.1233878 0.20055883 1.4387418 1.4597564 2.6605055 4.265181 0.6271926 -1.1424583 -2.6372972 1.669421 0.6285224 1.0399156 1.0148457 0.21660699 -2.692283 -0.061013997 0.9740517 1.0054251 0.45230642 0.26590967 1.3954326 0.23128283 1.620799 1.1825716 -0.4308648 0.062580645 0.59086376 -0.93366456 1.1025544 -0.8214117 -1.1435854 -1.0616276 1.1804112 -0.16550542 0.041073695 2.423925 -1.2420443 0.92114186 -3.0131679 0.18661954 -1.2640768 -0.62673795 -2.710452 2.2001247 -0.6711587 1.610373 -1.3695744 -0.7579271 2.4037464 -1.0248461 1.8776274 -1.609233 -0.22374327 -0.015365362 1.0510293 0.20033535 -0.5203912 -1.5681727 0.7871442 -1.1620725 -1.8977886 1.8436458 -2.5275311 2.192605 2.497316 1.4449654 0.39295238 2.5628653 -0.3182705 -0.69895995 2.2399461 -3.2280216 1.2360295 0.0036360323 1.130251 -1.4797255 0.53901017 -1.6268288 -0.034258246 1.559701 2.7776875 0.16115007 3.9862726 -0.22119474 -1.6861982 0.4746114 0.9139033 1.8989002 2.492342 0.12136869 1.4812733 0.21487072 -0.9470252 -1.7296832 -2.2750719 -0.0049024224 -2.9814663 -0.15940401 3.0424857 -0.04999628 -0.4201879 0.2207531 2.3299222 1.0557965 3.8591108 0.70674115 1.3991148 -1.9359139 -0.6890794 -0.85798657 -1.0508655 0.21868116 2.720246 0.4286806 |
134,692,066 | Hapten OTAe is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A. | -0.75821275 8.514601 -2.6943977 -8.684395 0.5831217 -10.497507 -6.9246683 5.666585 -3.389198 2.0636616 7.937186 -8.086666 -0.25688294 5.2415504 2.8157554 -3.8188407 6.126617 1.6073757 -15.152971 6.7031784 -8.728322 -8.610937 -2.6354344 -11.02833 -1.2153748 2.3577218 3.1048045 10.871639 -3.8697078 -8.276656 -1.0411984 -6.1691895 4.309025 8.62941 2.993666 7.981769 2.7156186 7.7058377 -0.6856679 5.1319523 -5.7577324 -0.31594294 1.7119526 -6.5934267 -7.3563123 -4.564043 6.102299 -2.8370607 -1.615026 9.034488 9.636964 2.6618977 6.40696 7.1294694 3.022965 0.11494468 -1.823506 -3.0568402 -4.131248 -1.1930851 -0.6071553 -3.640622 2.1499853 7.0225015 -2.8516042 2.8693879 3.5173292 4.4430485 0.0050656945 3.756197 1.3895024 3.9514294 -5.868108 1.5770206 -2.51105 -2.7131913 -6.3337755 7.762153 8.331602 10.903359 -5.124097 -6.7866087 0.2023167 4.795631 2.4999444 -4.0964417 0.20107207 -0.28213286 12.267502 -3.745337 -0.6698073 -1.8792101 -0.83909583 4.0022626 -0.5100166 1.9657881 0.39906812 0.37391308 -6.2890754 1.5472971 2.3640635 -3.9466314 -10.277003 -4.742278 3.2552536 1.4073153 -1.7813864 -3.3555796 0.9884944 4.76513 -6.5258713 -4.772597 -6.596628 -1.4877185 6.629881 -5.356269 3.1848233 3.5367072 2.6378894 10.3471 6.1416025 -1.2997011 -7.9925857 -2.9106994 10.275483 -11.69228 11.097767 9.590733 -1.8155644 5.1360307 11.436748 -0.4306408 -12.477467 7.9774847 13.034726 2.3488736 -1.6036562 -3.7914505 10.559203 6.920305 -2.8581612 -3.4590216 -0.6099587 7.988301 12.5641365 -13.911694 -3.9509523 6.891443 -11.972769 1.4025894 10.030671 -4.7485228 -14.990286 4.5633388 -3.3828895 -0.7747647 11.387284 3.1778798 4.9815 -9.515408 -10.065529 0.48833916 -6.5312257 -7.304677 7.099708 -7.282773 18.08955 7.923735 -8.004196 -2.891043 -2.4160979 4.029012 7.4912105 -0.9945152 0.6586777 -4.5252066 10.744854 5.4583616 -10.910744 -5.864118 8.895651 -1.8582608 -9.867092 0.91661125 7.6512823 1.989065 -7.8721423 4.751839 2.038615 4.8855076 9.097817 5.5351725 0.4868076 -2.7654476 -7.5658994 -1.2770718 5.432759 1.0054399 1.0587195 -1.3579104 -3.0366306 -11.700292 3.4263895 8.334368 -0.8362722 -1.6654046 2.4979262 -0.2610262 7.040239 4.206413 -1.3644178 6.954722 4.0038023 -4.40689 6.0284176 2.1679316 -7.318996 0.033093043 1.6019222 -2.0047696 2.7627845 -3.8818402 -8.7203 2.2734904 -11.975024 0.057809584 3.3757071 -2.059836 -2.5074415 -0.39622357 2.848753 7.3262672 -1.2730172 -3.5615897 -1.3881915 2.2669075 3.3707364 0.58566827 -1.2832491 0.50419044 1.5166081 -6.452066 -5.126193 0.08201355 1.9449118 -4.8467946 5.052973 -0.18903148 -6.679778 2.0228229 8.735881 7.734822 2.2562828 1.916817 -6.2115083 -1.8831112 10.932566 -6.844913 1.2098242 -7.3458104 0.28203094 -7.258019 -5.648693 1.1161596 -6.353637 -0.80034393 1.59459 1.0135478 6.9052005 2.0295484 1.1029077 -2.900946 4.51457 12.429798 12.353456 -4.4912996 0.45714864 4.3103 -2.1497028 -2.1224797 -14.86436 -5.8739905 -4.945296 8.120307 9.042278 -2.9144945 2.7095845 -0.7393433 10.059781 -0.78758806 8.327746 -0.18069354 9.699778 -4.249378 1.9485865 -9.32993 6.0289793 -0.7511725 3.7072985 7.649017 |
69,226 | 5-formylsalicylic acid is a monohydroxybenzoic acid in which a benzoic acid nucleus is substituted at positions 2 and 5 by a formyl group and an hydroxy group respectively. It is a member of benzaldehydes, a monohydroxybenzoic acid and a member of phenols. It derives from a salicylic acid. | -1.2796365 2.986995 -1.7785302 -1.4284438 -0.3682275 -4.3020635 -2.2895312 2.5734987 -1.2533591 1.171285 3.8293507 -4.225396 1.2966925 4.195149 2.6997013 -0.5888832 2.948858 0.6034109 -5.480503 3.0369093 -2.387788 -3.0173774 0.17480642 -4.289538 0.022215575 -1.0939491 0.7636175 4.283271 -1.9583162 -2.4047575 -0.40580449 -1.4335366 2.1174448 2.7689924 1.6795413 4.2080526 2.0320199 1.526741 0.41179064 1.2613196 -1.6698735 0.99396014 0.57384765 -2.9017801 -0.6322727 0.41783756 4.1026344 -1.4325916 -0.67390484 2.5027688 3.9843068 0.12799099 1.03738 2.176674 -0.5113403 0.03858254 -3.5343034 -2.0543673 -0.74166775 -0.19665919 -0.9146235 -0.75310457 -0.56205887 1.3882467 -2.0642853 1.6077912 0.8844968 1.485081 0.12730385 0.15571517 2.2656565 0.8180145 -1.2301633 -0.06084217 -1.8360931 -1.6584064 -4.108577 3.6386468 4.404999 4.5930276 0.5876492 -3.012694 0.5292169 0.31318474 -0.067117885 -1.438568 -1.8484803 -0.78738624 3.325132 -1.5353504 -1.0091335 -2.2677593 0.46765515 1.2372392 0.10894196 0.0020378232 1.7996237 -1.1960974 -4.1161337 -0.33696482 0.14800033 -2.8210814 -3.6660962 -1.4650882 1.5518279 0.08836527 -0.9719966 -2.235898 1.4467627 -0.5546047 -1.7463732 -1.4437776 -2.3471818 -1.3421851 2.4484665 -1.528423 1.5582333 1.3283222 1.0452838 3.870152 1.7536609 -0.41144404 -2.3743098 -1.7679414 3.575204 -3.193799 3.4680054 2.9227068 -1.4506719 -0.096359596 1.8174411 1.0141461 -4.737723 0.06394611 3.4493568 2.4484262 -0.9718619 -3.3310456 3.284291 4.046225 -0.64539075 -0.38209584 -1.1502879 1.930895 4.9299927 -4.717699 -1.5676854 1.388477 -2.7546844 0.5519805 3.831412 -2.1612298 -6.5660543 0.78163993 -0.01821953 0.81885606 3.158817 -0.10315202 0.90580946 -3.4308226 -2.0331576 0.5540284 -0.4907557 -1.0017605 3.8548777 -1.9679226 4.931192 2.2590146 -2.308812 -2.297614 -0.12547436 0.96251 3.6892467 -1.0189589 0.7292454 -0.47050655 2.9435587 0.6513751 -1.808941 0.5503261 3.273904 -2.0561512 -4.7551546 -1.334767 1.6009634 -1.0207211 -3.699089 0.3216372 -0.45241693 0.032228254 3.723031 -0.11418942 1.3711486 0.11722851 -3.0824401 -0.011911832 2.669611 -0.79245484 -0.2795051 -0.723148 -1.0430574 -3.4831858 0.6721226 2.2509232 -0.5001759 0.61410356 1.2475921 -1.4286715 4.134923 1.9632906 -0.8415351 3.4266052 1.3103979 -0.95448244 3.1473985 -1.0397971 -1.1289203 0.10935645 1.1662925 -2.4526627 0.38872117 -1.2985767 -4.920384 0.19693805 -3.3610673 0.32766032 1.7404317 -0.013485938 -0.1231091 -1.9458044 1.4145432 5.1312017 0.1745794 -1.2775233 -1.191879 -0.24787876 -1.3148037 -0.49737832 -0.72368306 -0.9063323 -0.30868518 -2.2503138 -1.414918 0.4589802 0.47559237 -1.761542 0.70428455 1.1246833 -2.308094 1.5878825 2.21686 2.9502442 1.3758202 0.17528674 -2.0750558 -0.84542453 2.5052059 -3.1952076 1.2215639 -2.6981778 -0.408735 -3.3268676 -2.987243 0.011483341 -4.444828 -0.0781528 1.6735152 0.5343096 1.2042421 1.6074712 1.2942709 -0.7251736 0.873675 5.344275 3.515181 -1.4239945 1.9901129 3.0638845 0.49319765 -0.26912633 -5.0588174 -2.1348267 -1.8742064 3.0364344 2.6102822 -2.7747672 1.8558034 -0.40737393 2.5126424 0.89276373 1.2634472 -0.26693416 3.045761 -0.6608592 0.49431604 -2.1508474 1.2980517 -0.87544316 1.7323678 2.4512765 |
439,467 | 1-amino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-). | -0.19869317 7.191379 0.055107504 0.9530264 0.6183789 -11.762296 1.4664519 0.5398621 5.521827 2.6614554 0.049407497 -4.010251 -5.4979696 5.434278 1.3611892 0.6480708 3.2893157 -3.4564562 -13.7726965 7.3033075 -4.4544363 -8.691832 -5.976066 -1.7928836 -6.105013 2.75887 0.5132541 2.86752 0.9166976 -2.2257934 0.14881429 0.8161348 2.657046 5.414028 10.106932 -0.06389828 -1.8149688 4.6047177 0.24613202 -0.12917335 -6.8439445 1.8323603 -2.1621723 -0.61090374 -4.3334584 0.91825473 0.19253881 2.4146328 -1.6760684 8.738654 4.692236 -1.1715417 4.6777997 0.33153632 8.204607 0.39474785 -2.3853815 4.343364 -3.470049 -3.0655098 3.0469282 -4.443472 2.8414686 5.236811 -3.6352956 0.67181665 1.0885841 3.25903 -0.99617124 -2.99976 0.7519725 4.1758113 -7.080503 2.1036413 1.2498649 -2.2742465 -8.051542 6.0789895 0.1763926 1.6481638 -3.406437 -5.035889 -2.7441182 1.4915069 0.71697867 -1.0850626 5.98345 0.926473 4.7610373 -2.1216388 -0.88240355 -1.9376117 -0.10783881 1.105894 -1.5436697 -0.99315965 6.3021145 0.4632331 1.2117536 -1.6645839 6.5276833 1.3292477 -7.648831 -0.70594466 5.0219083 -0.30712304 0.44507825 2.0026221 2.0471272 2.5437841 -5.1555233 1.3566918 1.7536739 -0.31500244 7.8426757 -4.9986615 -0.7241174 2.1459758 5.0187845 3.846224 4.7109785 0.5758921 -9.89402 -0.76866204 1.5212219 -7.5306106 8.482329 4.732346 -7.0467677 4.945033 1.3593359 2.995931 -5.8082795 6.9031734 12.827868 0.89654285 5.2271347 -2.506561 7.8253036 6.40473 -2.1420176 0.6572831 1.5698345 1.7591286 11.228712 -3.090749 -4.7337074 9.065148 -6.956251 2.201534 7.0557194 1.8223672 -6.2328553 1.1892096 -0.8435972 4.0515375 11.506949 5.096039 9.236887 -3.6697257 -7.319674 1.2070329 -5.903665 0.4476706 2.0772479 -2.6794336 14.926303 2.542054 -5.1172137 -1.4920778 4.889791 6.431415 4.948706 -1.6024977 -0.45685995 0.6355709 6.1986094 4.63386 0.18510655 0.53630066 -5.7156906 0.091108635 -5.035532 -1.2216449 2.3972774 -1.9358218 3.954086 -5.3435388 1.6368384 -1.8120629 3.9536366 3.9668634 2.9577036 1.2647505 -0.627858 5.0760508 1.7519644 0.66984725 -1.4995831 -0.3740487 -0.81487453 -1.9526303 4.8878384 5.2636013 3.7693737 1.3932729 -1.1540403 1.3796653 2.2769725 5.7903996 2.040202 0.6553151 -3.7748687 -0.09647727 -1.7599149 3.6225283 -1.4578427 2.2276053 4.1255646 -3.208789 -2.5283964 -3.481614 0.42671663 5.603976 -1.3850539 -7.0194597 -5.4087286 0.20823799 1.9224986 0.5073383 0.68998235 2.1265976 0.14085913 3.0302482 -2.5723765 0.025288565 6.101106 -1.2295691 -4.460463 -2.5585098 -2.4778867 -0.9988706 -1.2844068 0.21973914 5.020768 0.15984343 -1.7453121 -3.4601915 0.59977514 -2.26711 1.6653306 0.7796073 -3.2126088 4.7141647 3.7222457 5.39763 -0.8922722 -8.541823 -2.1354604 3.4369166 -4.276628 -1.9032513 0.804481 -0.10456962 2.5597131 -1.9436466 5.1217127 1.2443606 3.273413 -1.2212517 -0.15917705 2.0698955 0.9880322 -2.9612825 7.475548 7.4588847 -1.1999755 -5.9685855 2.58537 2.7441514 3.3522441 -4.0568933 -0.5063264 -0.7559852 3.9465914 -6.080595 -1.429042 -2.6130466 3.4952235 0.64598167 1.0934281 -5.8489633 7.8215556 -1.132724 0.661631 -6.82032 -1.5137224 -0.5429128 4.720467 2.0975115 |
119,432 | Ammonia-(13)N is a (13)N-modified compound that is ammonia that has a (13)N isotope as the nitrogen atom. (13)N decays with a half-life of ten minutes to (13)C, emitting a positron. Used in diagnostic Positron Emission Tomography (PET) imaging. It has a role as a radioactive imaging agent. | -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 |
5,195,771 | 3-amino-5-phenylpentane is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 3-aminopentyl group. It is a member of benzenes, a phenylalkylamine and a primary amino compound. | -0.093941465 2.9594612 -0.44243222 -2.8009858 1.3296266 -3.5469165 -4.237044 1.9249531 -4.626355 2.0478647 2.3865862 -4.639061 0.79064673 2.1421702 0.469652 -2.565278 -0.18790355 0.07752678 -3.9225094 1.9715111 -3.428897 -0.9589078 -0.7380192 -4.250994 -0.12265458 0.76293194 -0.31099063 3.376886 -1.7882038 -2.9354787 -1.0277579 -1.4638758 -0.29315892 1.2956057 1.1582105 1.968186 0.35020497 2.0807455 -0.39933878 1.4840697 -2.0782716 -0.45511085 1.5022593 -1.6981809 -4.0334463 -1.3708816 1.8753315 -0.6990128 -0.8566365 2.3252625 3.0019832 1.0350468 0.61771435 1.5411435 -1.7011241 -1.4108375 0.08722911 -2.7465956 -2.7440834 -0.9424721 -1.232188 -2.1701622 1.7357508 3.804941 0.4379903 2.378364 -0.6821517 -0.0050247386 -0.9199363 1.2096908 -0.9416498 2.0295155 -2.6368942 0.5927015 -1.0244615 -0.20404062 -0.59811664 3.1293602 0.9724729 3.3742185 -0.52930856 -0.46410272 0.89853126 1.484539 -0.4606152 -1.3104835 2.4571137 -1.3738875 4.409566 -0.3532496 -0.052669507 -1.7128597 -0.23001397 -0.11844067 0.35110462 1.0409544 -1.1058431 0.6550206 -2.9186869 0.5871729 -0.13733605 0.42199904 -1.7630973 -1.6863471 0.51259345 0.8648795 1.139204 -1.3065207 0.2843266 1.1577945 -1.2997538 -3.048843 -4.4849005 -1.2407905 2.5263925 -2.048201 3.209304 1.8831774 1.1333952 3.5619705 1.416757 0.121672854 -3.6600814 0.45225233 3.4302213 -4.1853204 2.1986692 4.0763035 1.0430272 -0.5291436 5.759625 -0.21732974 -3.0444868 2.003436 2.8056448 0.29569525 -1.728751 -1.5412077 2.4805596 0.42426386 -1.848206 0.35118324 0.084760875 2.2266262 5.566776 -4.810237 -0.57128495 1.3448614 -3.6917293 2.1012936 4.2689195 -3.0495222 -5.867508 1.3705548 -1.4789983 0.3535494 1.8314128 1.4288342 2.1519308 -3.507799 -1.8045365 -0.1121206 -2.225622 -2.989718 2.866288 -1.0988111 5.4432425 2.2381423 -1.3211666 -0.9083347 -0.7373724 1.220144 2.2644122 0.72090274 0.66426504 -2.7487319 4.7736244 1.0077364 -5.7590284 -4.6708913 4.915527 0.035622373 -3.2622612 -0.799807 4.1750054 1.6494727 -3.0335433 1.0127227 0.4791913 1.72457 3.7789638 1.1608782 -1.1851566 -2.3624575 -2.058676 -0.47659475 1.4520309 1.7374173 0.4668544 -0.5007136 -0.6551883 -4.6327558 1.2645248 1.4784946 0.69595087 -0.64467734 0.8833772 -0.6728846 3.1144571 1.8161225 -0.5010594 2.9110372 1.3048159 -0.20731682 1.6304021 0.7987545 -2.6567135 0.68164706 0.7393919 -2.102582 0.24001268 -3.312844 -3.1830475 -0.18632577 -6.724195 1.2151171 0.94108063 -0.68163335 -1.5650419 -0.025323056 0.31390265 3.8947701 -0.04855793 -2.0326214 0.35924017 0.6289717 1.1621001 -0.4854636 0.8257724 -0.18305413 -0.5038321 -1.4062954 0.1003346 -0.14219794 0.2279691 -1.4784352 0.77200156 -1.2341135 -3.1496525 1.4871284 1.6212475 2.9818811 0.97902155 -0.35353076 -1.6954483 -0.042385764 2.7716522 -2.4962416 -0.3223817 -2.5743635 -0.32558846 -1.3729514 -2.8542166 0.6571792 0.008075349 -0.2370978 0.14604747 0.560547 2.1235702 2.0885715 -0.13325055 -1.6106566 0.96906745 2.2112105 5.035435 -1.6767162 1.1402267 2.08669 0.7723506 -1.0741293 -3.3287802 -3.8482928 -2.2945044 3.212072 3.4506016 -0.4674448 3.012784 -0.33964214 2.5527573 -0.6234869 2.859244 1.2099059 2.7785249 -1.767861 0.48970488 -3.6368463 0.96027267 0.7340791 -0.5525329 3.0884283 |
5,460,730 | Benzene-1,3,5-tricarboxylate(2-) is a tricarboxylic acid dianion. It is a conjugate base of a benzene-1,3,5-tricarboxylate(1-). It is a conjugate acid of a benzene-1,3,5-tricarboxylate(3-). | -0.6213342 3.2802408 -0.62147653 -3.115008 -2.9088945 -6.510146 -1.6109643 3.8364658 0.3388996 1.7234604 3.245975 -3.5440245 -0.93427503 1.1190933 1.8774093 -1.5849783 1.9246974 -0.17739823 -3.5388775 3.2915013 -4.009499 -4.766956 -1.1913085 -5.615023 0.9115919 0.3421133 0.22926417 3.622632 -2.1594443 -5.4003253 -2.190095 -4.2577553 2.380869 4.213812 0.31014273 4.380007 1.546472 2.441341 1.0753535 4.229238 -3.6586568 3.0154278 0.4500355 -3.1257203 0.4243428 0.29107082 3.6045225 -1.9213126 -2.7608032 2.4261773 6.814529 -0.95617634 2.5439057 4.4058394 2.9179368 -0.75218296 -2.2314277 -3.6775117 -1.662594 0.6565566 1.14897 -2.2961934 -1.3555617 -0.042403404 -2.1748474 1.9514232 1.9172931 0.23571634 0.28382778 1.3899173 2.9999986 1.4578315 -3.2424967 -1.81017 -4.7651367 -2.2718637 -5.0997124 0.5313734 2.7001011 3.9795303 0.08967725 -5.1031966 -0.12741427 -0.21715568 0.7090985 -1.4968321 -2.103367 1.8879079 1.5936608 0.96296644 -2.191528 -1.0416862 -1.20537 2.768357 -0.4056527 0.35889378 3.075166 -1.8888375 -4.8278823 -1.487079 0.18221153 -3.8050365 -3.6567068 -1.6992531 0.0038698465 -1.3312026 -1.262881 -4.00842 -0.24410492 1.8427215 0.16340634 -1.5737488 -2.5137384 -0.67832696 4.2776566 -1.161492 3.54253 0.5259969 1.9499342 3.5642107 2.9169772 -3.5725956 -2.0540724 -2.3189127 3.3910701 -2.009777 5.2620487 4.0577574 -0.33978975 0.7327608 3.3462224 2.5058126 -6.804818 2.1902633 4.2184744 3.1309493 -0.6994493 -2.3777127 5.0444174 4.0338774 -1.5154167 -1.5722857 -1.6817675 1.7703629 5.419024 -4.9842587 -0.70837927 1.8465832 -1.7147142 1.8055637 2.8293438 -1.6967655 -6.007951 -0.7545471 1.7417521 0.1332752 4.8032045 -0.6773908 1.3517317 -2.8485508 -3.2969658 -0.38618314 -0.3799826 -1.8630923 3.0123115 -6.1770763 5.760428 1.6088507 -5.0948043 -0.56745815 0.5659016 -1.190136 3.9300332 0.5189143 0.9912341 -1.0559369 2.950299 3.9682302 0.5534071 -1.0611745 4.7812424 -0.19392224 -4.697924 -0.30464292 0.38770458 -1.4975107 -5.4052563 2.9011545 0.22145334 1.9136533 5.982783 0.035439122 0.48912728 1.3009504 -5.558219 -1.4438319 3.7715147 0.67467797 -0.94986016 -2.8449063 -4.127637 -3.7882257 -0.023725986 4.8064055 -1.7030697 0.75759435 3.9698691 -1.1620401 3.665885 3.861064 -1.6338084 3.1124878 1.0115358 -0.5811808 5.072141 -0.34186482 -3.685818 -0.41209915 2.0773208 -0.7114176 1.8969711 -0.98001474 -6.5120425 0.15622678 -4.7903967 -0.03730692 2.7043235 0.08023973 -0.95690316 -2.3246186 0.9467058 6.3418465 -1.1161548 -2.6676717 -0.08450642 0.31263795 0.1262582 -1.3270484 0.42024514 -0.10123932 1.851554 -1.9697822 -3.1981757 0.8614181 -0.7367114 -4.2059803 4.27372 3.4089646 -3.081434 -0.17347749 4.970984 4.087957 1.5932226 0.22185332 -3.3163836 1.0828123 3.1187603 -1.4629283 2.3073325 -4.892657 0.1849277 -2.5439625 -2.1867208 0.46936405 -4.932221 0.14740011 -0.7507474 1.0526536 1.6947801 0.06756331 0.5068679 0.2460367 3.819828 8.33471 5.4039607 -2.8157873 2.4707215 1.9726645 -2.1369288 0.37394634 -4.239362 -1.8694068 -0.95379424 1.5950611 2.89154 -2.9378767 2.13897 -0.4226247 1.2591087 -1.0184035 5.1760654 0.8571914 3.4091985 -2.3649335 0.44725782 -4.132512 0.696663 -1.0530038 3.133614 4.847667 |
3,017,629 | 3-methylundecanoic acid is a methyl-branched fatty acid that is undecanoic acid bearing a methyl substituent at position 3. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a medium-chain fatty acid. It derives from an undecanoic acid. It is a conjugate acid of a 3-methylundecanoate. | 1.0243101 1.5604659 -0.087205924 -4.1439 0.60942745 -2.968897 -0.7741185 2.8100324 -3.4743762 1.7898254 1.9902707 -6.156889 0.67178404 -0.61086524 -1.075949 -2.4713674 -0.7704546 0.9511792 -5.1420946 0.6321168 -3.80977 -2.7714322 0.15225546 -6.5523133 -1.5776412 2.3485942 0.5259057 5.2356486 -3.280316 -3.752021 0.26917785 -2.528093 -1.1255869 3.8940427 3.5691516 3.6738513 -2.667136 6.062859 -1.2249628 4.41652 -1.3495862 -3.1157954 -0.38871282 -1.3376051 -5.862191 -0.15018108 -0.7072593 1.7329234 0.43042618 4.1339984 3.106037 1.8625154 2.2684066 3.3702762 1.7571408 -2.911099 1.5588232 -0.750578 0.5473157 -2.115025 -0.7175124 -6.3105664 2.2951062 7.0955644 1.450114 1.2356422 0.8329226 -0.3059856 1.4565101 -0.7066269 0.07945478 -0.22103286 -3.6421294 2.1971695 -1.2679352 -0.4038918 -1.0146353 3.372856 0.8773463 1.5081891 -3.7056973 -0.67834735 -0.31206113 4.405263 1.6251857 -1.805777 1.424518 1.2376168 6.561174 -2.263308 0.60239714 2.9722817 1.8380547 -0.03288638 0.40737087 1.1617781 0.03681659 0.038872026 1.6068082 2.8179238 2.086244 1.8840607 -2.6270556 -1.109852 -4.0341687 2.40174 -0.7274581 1.2537435 0.199725 4.636825 -2.7475088 1.3181448 -4.772887 -0.9991524 -0.05105627 -0.77532876 0.34504682 3.1243992 2.677562 4.870188 4.8333573 2.097025 -3.3924134 -0.3983017 0.7790785 -6.041604 4.3829975 5.9017987 -0.1934044 1.8519593 6.359445 -2.8275964 -3.5136 2.4163535 2.9504404 -1.2266166 1.167033 1.922006 8.457903 -0.4558226 -3.8630497 0.44233188 -0.848739 2.6472025 5.322814 -8.162678 -2.671184 4.5500646 -3.424807 1.3067948 0.5543695 -0.916718 -5.0026813 2.5060134 -1.3512374 0.6977326 3.5675304 5.2136955 6.871311 -0.32089347 -5.3349605 1.1110806 -2.5674093 -4.373447 2.2812986 -0.6550874 4.3897223 4.5470967 -2.6720407 2.7677982 1.7788029 5.3953614 -0.2235581 1.5474107 -1.783489 -0.72664124 7.1639886 3.7723908 -6.398957 -7.506585 1.5174447 0.012951523 -2.7278116 1.2736146 4.4275713 2.603606 -2.1250536 1.0561447 2.8415737 5.0403857 2.3975263 6.912788 -1.2575849 -1.1244833 -0.30162147 0.41896772 1.2973964 3.1551259 2.8387341 0.5136067 -3.5370407 -0.16401088 1.6845442 3.1848583 -0.25564247 -3.1708672 1.2737782 -0.016308874 1.2967364 1.3063848 -1.3971599 -0.540357 1.6942667 -3.9194865 0.744189 -0.65686244 -3.5024848 -1.3155465 4.2320385 -1.5254891 -2.2011771 3.1085117 -3.221451 3.163428 -9.096697 1.1985561 -2.9379056 1.4338635 -3.5222616 3.5388784 0.77263856 1.0290354 -2.96517 -2.6882696 1.6306434 0.49745837 5.2437525 0.08552924 -2.284197 -0.11201635 -1.0332724 -0.14962035 1.9026327 -0.7184267 2.0819345 0.7621261 0.77905554 -1.3112235 -3.1401892 1.7404205 3.6324346 -0.13956536 -1.0127988 1.322145 0.07223569 -1.6066844 3.395311 -2.6925383 -2.6929138 -1.3759927 1.0610695 -2.9408503 -0.93294144 -1.8711426 2.7204194 1.4302391 1.2890235 -3.0130818 3.7656596 -1.4387988 -1.9387113 -2.4861636 1.336042 1.7685392 1.5442824 3.4220145 -1.7431158 -1.1871394 2.4331694 -2.3973458 -3.9521377 0.20550263 -0.483782 -0.20191446 4.2610993 1.3374325 0.48984408 -0.6605209 3.0780063 1.8165104 5.3444753 1.0724527 3.6229439 -2.1074665 0.16172647 -5.9129343 1.6833118 -0.07738753 2.4242144 3.1528852 |
20,849,088 | Coproporphyrin III(4-) is a cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is a conjugate base of a coproporphyrin III. | 3.223691 10.237863 -2.1765342 -10.488314 -6.486281 -7.395136 -8.176543 9.296016 0.07386185 2.6721861 5.9656706 -14.407782 6.2566533 23.801453 2.4061675 -14.876841 9.533749 0.5337529 -14.51756 6.3414397 -10.749997 -10.763142 -4.3309946 -18.41178 -6.0416284 4.454662 4.335397 16.811459 -8.716479 -9.547324 -9.126877 -2.869647 6.8332977 13.190667 4.9019685 10.993527 2.1206803 12.731652 -1.2885578 7.275736 0.58120143 -3.2688668 1.6944029 -12.986567 -6.7235107 0.040344343 9.78324 -5.120577 2.1220636 6.86782 11.385957 -1.1017085 8.276427 17.255667 4.333309 -0.7450686 1.1508551 -13.188489 -6.2275457 2.223405 -0.8330001 -5.1251774 -5.3341393 6.424412 -2.919005 -0.28686568 -1.2480645 7.4616723 3.5257788 -2.1711946 8.596403 5.466747 -14.20223 -8.993872 -8.939116 -4.2786336 -10.862142 10.378578 13.390184 15.319253 2.1851487 -13.182486 3.6553853 3.2320771 -1.4604468 1.6696877 -0.9655796 5.749468 4.8758802 -7.1852183 -10.790119 3.0811477 2.754462 -1.4406478 -2.4955308 5.899492 3.2907405 2.6353016 -6.063186 3.7907777 0.8042194 -16.14266 -15.307805 -8.831681 -1.7387471 1.7915018 5.080491 -9.346891 3.354626 3.211727 -5.290245 -1.7796152 -15.928787 -5.713069 9.676393 -8.270008 11.359555 -4.3132567 5.0318522 17.401062 17.29222 -4.4423194 -12.854895 -7.180888 11.320889 -17.629307 16.84039 5.949085 -0.18903136 7.429702 16.269352 -7.3840237 -16.657463 -2.223317 20.449835 6.7054143 0.116313644 -3.0892928 22.046368 15.3732815 -13.047999 -4.7914953 -6.4791784 13.873972 14.687972 -16.60808 -3.5134194 4.455289 -13.718903 7.0754137 8.526282 -1.4572858 -35.17993 -0.9393759 -3.9780943 -3.3802183 12.352572 9.061186 8.553102 -15.2736435 -11.365969 8.09385 -4.5026755 -14.509219 10.353766 -10.653303 8.6798 9.235829 -1.1847599 4.9447007 -3.603664 -0.0321614 8.800284 -0.65296257 1.7446955 -6.3509264 11.690015 6.1544094 0.59347606 -2.5748634 16.410992 -3.0938456 -8.322772 -3.4936519 10.555115 -7.6986294 -16.510437 12.903027 4.512748 6.1143956 21.042461 11.117254 -4.571418 -3.9870276 -11.16128 -0.3067336 3.217698 -3.0272663 0.98283875 -6.9007864 -6.4475794 -11.416597 6.051957 9.42543 -7.7630305 1.7128732 0.27901378 -1.5812103 14.183768 5.080881 -3.230129 15.684189 6.7367115 -0.588016 13.542888 -2.4126642 -4.8113947 1.8263615 1.9301572 -0.6838444 0.072815835 -13.305923 -14.360161 2.9688044 -21.957712 -2.3736315 14.296783 -9.922015 1.1167256 -10.079171 0.09564162 10.609642 1.4114254 -15.7891655 3.5668612 1.06421 12.493845 -2.3854468 7.495361 3.6629877 9.815824 -8.578246 -9.780191 -5.3646426 2.5303228 -8.135718 8.533347 7.731499 -3.366011 1.9695796 11.869077 6.367982 1.3768559 2.7131746 -6.4046426 0.8449516 15.423384 -9.461483 0.6850635 -17.796108 6.579583 -12.048729 -9.651857 7.713929 -13.192913 11.568855 -0.6617875 -2.4260645 3.327271 0.7310582 -3.5877807 5.4159846 15.979076 18.40254 12.389589 -5.22396 9.415484 6.411307 -3.4222898 -7.592203 -14.2091465 -8.451103 -8.45211 1.8625891 10.209775 -5.343441 4.3597083 -1.3675189 14.114484 -7.4558825 9.936102 6.5597906 14.577338 -8.472209 2.1269794 -9.694431 2.0005865 4.3969417 5.807503 7.7921376 |
131,708,344 | 2-hydroxybutanoyl-CoA(4-) is a short chain fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybutanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-hydroxybutanoyl-CoA. | 8.08699 19.929466 6.331938 -7.4762907 5.4291472 -24.958397 -4.7674417 15.070813 5.419137 12.77831 16.86848 -13.764468 -1.6622252 7.535729 5.192274 -10.344426 4.7893076 -1.9467907 -30.836887 12.651387 -22.146357 -18.739393 -17.929684 -15.566516 -17.224 6.7080555 4.668835 16.306026 -8.041239 -15.225328 -0.9347824 -3.13409 1.1462094 15.337134 18.857048 7.917926 3.7451208 17.332642 -0.2629045 5.6020603 -13.748328 -0.2030885 -3.8293004 -7.807085 -16.154724 1.5161076 8.081521 -0.13510343 -4.0715456 7.809524 22.262392 -1.1601496 12.794331 10.317899 18.06748 -4.4986906 3.7158527 -1.6736075 -9.747215 -11.46289 5.3695583 -11.597323 9.755076 12.70365 -3.121019 -0.58647895 8.837445 1.7706981 4.197432 2.1656926 0.028620675 7.8066087 -19.3865 6.255689 -2.2034066 2.0048077 -18.490887 6.2734942 6.1764402 6.0335383 -8.283827 -10.5887 -1.8282692 7.114152 2.872807 -3.5110426 12.823739 8.757158 15.737299 -7.482022 -3.6822863 -1.5497319 4.4860744 3.2091265 -7.648127 2.3239965 14.765846 -1.0577625 4.2031837 2.828748 9.411033 8.092887 -10.428156 -2.2348108 -1.7277116 -4.536394 -0.47637945 -1.3021091 6.557749 20.745874 -18.46141 -6.6679034 -11.367727 -1.9464883 15.750433 0.11943686 -2.8561196 0.49842596 14.152815 12.244636 18.620075 -2.7683356 -25.258253 -0.81387013 11.765131 -21.845774 27.999392 16.100609 -1.5101058 19.219198 12.893465 0.9968489 -17.819195 18.485153 24.171656 2.1135848 7.5106235 -0.96785724 26.148573 14.554072 -0.81511897 -6.622785 2.9744136 16.407568 26.577158 -21.932896 -3.4766355 24.839209 -20.235878 2.9283297 13.790738 1.7168971 -22.914019 1.1081644 -4.1083097 4.0631986 18.056915 19.637383 21.078625 -10.369748 -13.005558 2.6720874 -19.995932 -10.964195 8.497984 -12.078191 27.470177 10.728316 -18.654354 -1.4087222 6.128278 13.060076 10.827829 -7.098124 0.70805335 -7.141251 23.483202 11.54404 1.1019431 -7.310601 1.6006104 -0.5693886 -7.916988 -2.3867376 11.392702 -0.13123551 -3.23334 -2.5763721 4.0795984 -0.071324944 14.243254 12.956291 2.388787 -3.302627 -6.941298 4.15615 3.17878 -3.8046622 -3.8404272 -2.3840954 -8.3191 -10.463085 11.306925 17.434406 2.3188598 4.510493 2.9426806 -2.0042021 13.868834 14.068248 3.6881564 1.9201767 -0.46991888 5.0348344 -0.86715394 11.524012 -4.8280315 6.6041203 12.275004 -0.12469715 -2.5782516 -8.78425 -8.315272 7.6250143 -16.599567 -11.083827 -3.7925029 0.6360864 0.7201639 -1.6498146 -1.368927 13.442893 -5.2078524 -6.3259063 3.2066677 1.6296885 17.484308 -4.999151 -1.8333648 -4.945286 7.5600653 0.7605471 -0.4026987 -7.1587453 13.497745 -1.302603 2.7173157 -6.1108303 -3.739277 -1.2050202 13.571268 7.938847 5.595001 0.09927495 -3.2074394 7.802825 4.2721252 -18.492758 -3.7244072 -2.9057305 -0.37929547 -7.420434 -2.6335275 -3.5035577 6.9930134 -3.6200707 5.737829 4.523857 10.718084 -6.4570174 1.5357745 5.9963346 13.17358 -1.1619983 23.25829 3.9180176 -0.08005616 -13.206934 0.587332 3.6683214 3.1025062 -7.168669 -8.732145 1.93552 14.490614 -8.859244 -0.6417236 -7.3484087 7.7730846 -5.064441 17.464602 0.6120095 15.228978 -8.003924 3.0028923 -17.249836 -4.4317493 8.856508 6.077762 7.194083 |
3,261 | Estazolam is a triazolo[4,3-a][1,4]benzodiazepine having a phenyl group at position 6 and a chloro substituent at position 8. A short-acting benzodiazepine with general properties similar to diazepam, it is given by mouth as a hypnotic in the short-term management of insomnia. It has a role as an anxiolytic drug, an anticonvulsant and a GABA modulator. It is a member of triazoles and a triazolobenzodiazepine. | -1.7186674 7.461555 -3.1445076 -3.2439132 2.2396047 -5.7028494 -11.699323 3.0109134 -3.573796 1.5497012 5.1348257 -5.71007 0.343877 8.413464 2.988227 -1.2295299 2.1463606 2.671181 -8.312687 4.640644 -5.1630106 0.9603942 -1.3325937 -5.9581904 -0.3407853 -0.42989668 -3.0599236 5.3291736 -1.5785128 -5.1031938 -1.2711495 0.9082332 4.0638857 3.3008175 -0.24088459 4.3354797 3.6936748 1.3797032 1.1200941 -2.2106173 -2.918955 1.0251318 3.1915722 -2.7467496 -2.414704 -2.2797966 8.453 -5.924488 -0.905795 -0.25765133 6.1389103 -0.25579166 4.6221137 2.8841958 -2.6306129 0.74381083 -3.1728072 -5.0819135 -6.4382634 -0.38367984 -0.12238107 -0.35876304 -0.8666353 2.5913577 -1.656364 1.0926647 -2.0846734 1.1138549 -3.666633 5.2347417 0.53199327 2.6893423 -1.1723257 -1.4099181 -2.194286 -0.4876382 -2.6612754 6.574014 9.002702 7.491565 3.9851608 -2.8377652 3.854836 1.843086 -2.8195493 -0.665441 2.9686732 -0.8660531 8.834663 -4.393984 -2.9650474 -8.736558 0.19292273 -0.18443829 -0.18543673 2.4933217 -2.9535341 -0.81812495 -6.5822086 1.5624487 -2.755455 -4.254734 -5.2467847 -2.2522283 4.5026274 0.7429925 0.60981244 -2.4915965 -0.30799153 4.4045095 -1.6513387 -4.722453 -4.155122 -5.040292 6.8133264 -4.772684 2.978627 2.3522274 1.8661613 6.287964 2.4608815 -3.6716068 -6.5114937 -0.7017446 9.246417 -4.965555 7.1761756 4.741653 1.2830926 1.8332995 4.3660855 -0.5079242 -9.111826 2.9741175 9.612351 4.607971 -1.6053915 -5.423827 1.8843374 6.044871 -0.89104456 -0.11479077 1.2560501 3.6752458 8.391808 -6.5736723 -3.9446163 3.8027122 -7.072734 1.646432 10.535493 -5.8127956 -10.902975 1.096398 -2.0997581 -1.8800306 3.8051944 0.19492787 -0.4251661 -8.208349 0.81380975 -2.0188513 -8.403305 -1.2003125 3.4603207 -5.0243793 12.372978 3.024204 -1.189153 -2.5867972 -1.8176607 -5.7349944 9.218847 -2.57646 6.1873984 -4.2509336 2.557103 -2.1224365 -3.7548065 3.8241394 7.3688383 -0.4134225 -3.5584905 -3.785781 5.875322 -0.083030924 -7.888367 5.354695 -3.4230678 -1.4645917 11.110691 -3.3244305 -1.3392744 -3.7041838 -5.386672 -2.9385605 1.3808081 -2.8695874 -0.640721 -1.0884613 5.4935813 -10.233259 0.993978 1.3014412 0.70739573 4.1817584 0.68236756 -4.5054383 7.258775 2.316668 -0.8829107 10.507909 4.9022527 6.3188663 7.03051 3.2183814 -1.2874743 2.8365436 -3.865585 -2.3261447 4.670899 -14.49991 -6.5618334 -4.9892306 -7.691599 -0.30142793 8.531052 -7.7325954 4.3190637 -5.190458 1.2402626 9.51265 4.848337 -2.8117752 -1.8409975 1.5333362 -1.7505646 2.1881752 2.1617174 0.41306624 0.44847202 -9.284815 -7.4285383 2.2467475 -2.5474708 -3.651625 7.3323607 1.1885085 -5.8655787 0.43968195 3.5162017 7.121554 7.1657705 -3.237941 -4.920416 -0.27672324 5.2703943 -4.6110997 0.5345276 -9.169348 -1.291122 -1.59089 -7.1828732 5.945116 -8.56538 -2.899865 -3.2061846 1.1270367 0.27689764 5.562114 2.2663422 -0.8391628 2.2931695 9.762871 12.922137 -6.3014503 3.5956979 4.0243864 -3.5145712 -1.8319404 -6.485444 -8.113635 -3.587494 7.414877 2.0701811 -2.4066894 3.544267 -2.3482559 3.3704221 -2.093284 1.5156045 2.5916898 5.7671804 -4.168653 4.2915735 -3.0275605 2.4416456 3.293957 -0.15583208 2.955947 |
5,282,258 | (2Z)-3-bromohept-2-enoic acid is a hept-2-enoic acid carrying a bromo- substituent at C-3. It is a monounsaturated fatty acid, a 2-heptenoic acid and a bromo fatty acid. It derives from an (E)-hept-2-enoic acid. | 0.36220023 0.34348944 -0.11963633 -1.4460088 -1.5741953 -1.5337551 -0.5002069 1.6560001 -2.5229967 1.9855247 2.681848 -3.009108 1.5281578 -0.97093755 0.20259427 -1.6931254 1.4620855 -0.12284672 -3.7133062 0.42075455 -2.1825716 -1.7158705 0.345946 -4.575735 -1.4138921 1.128196 0.39954638 4.3436146 -1.735302 -3.1512284 -0.98279977 -1.5470561 0.79905754 2.9950693 2.577416 1.7286036 -0.8182913 2.7667274 1.0827769 2.548619 -0.9922249 -1.2877606 -0.18284266 -1.8334246 -2.9165685 0.7748473 0.111497834 0.20846653 -0.61793214 1.024709 2.327215 0.28400707 1.2937942 3.26362 0.66907585 -0.110854425 0.059675932 -0.39886084 0.30098173 -1.6091627 -0.080527596 -2.376 0.68651867 3.5607214 -0.27033907 1.2081889 0.9045073 -0.55696833 2.2120752 -0.60268015 0.92646027 1.4000378 -3.289983 0.25295687 -1.578446 -1.0118319 -1.6632681 1.9535978 1.6445317 0.9737492 -1.6602888 -1.2300185 -0.7611779 2.890926 1.0480878 -1.5392057 -1.3993392 0.306303 3.2413828 -0.89576244 0.8907252 0.7911309 1.4445262 0.69473225 -0.4995978 0.3754878 1.1541026 -1.5642383 0.46041766 0.84819907 1.7382456 -0.10181813 -1.9246324 -1.5258732 -1.8337647 1.7050377 -0.15898025 0.11597508 0.2808084 2.6809318 -1.2071327 0.7213332 -3.2576513 -1.4731435 -0.42263743 0.012397721 -0.4311896 2.5651875 2.2881005 3.0895367 2.2981384 -0.09052633 -0.4553648 -0.9362439 0.98147 -3.6518412 2.9741066 3.016366 -0.6261793 2.0164328 2.6058762 -2.0199234 -3.6195614 2.1329205 2.6320543 0.41117728 0.71286327 -0.27929354 5.4311004 1.4008986 -1.4194522 1.1187721 -0.4319286 2.3879592 3.4109643 -5.340118 -2.4231045 2.914166 -1.5815068 0.6887728 -0.7956451 -0.8227415 -3.2095318 1.3629488 0.36761743 0.08206234 2.10768 2.428121 3.933111 -1.3314649 -4.081234 0.6856319 -0.46934897 -1.72109 1.4219946 -1.2652907 3.0108714 3.7165892 -2.4212618 1.4919947 1.0300199 3.3516006 0.3648638 1.0587412 -0.44456354 -0.4744032 4.0401316 1.50099 -2.6612537 -2.7951643 1.4315288 -0.68474126 -2.6821067 0.40978894 2.57262 1.38958 -2.7740884 0.6413813 0.26862475 1.429653 2.0164587 3.4915187 1.0451195 -0.36848527 -0.026463337 0.3999064 3.0929534 0.8014455 1.3643214 0.4705732 -1.3462784 0.1455476 1.5350289 2.1338046 -0.6166699 -1.8065557 0.9830559 -0.57435906 0.56668377 0.961239 -2.0646265 1.3617835 2.0565567 -2.1459477 3.6234815 -0.94696593 -2.0491347 -1.4435626 2.860772 0.13043043 0.106071115 2.123751 -3.0617852 2.0902357 -4.722657 2.0568035 -1.0923462 1.1461384 -0.898116 0.888729 1.2755382 1.3647313 -1.6119392 -1.2083101 0.32817414 0.014028609 1.6249166 -0.3858939 -2.2276926 -0.49145177 -0.035022534 -0.6309481 0.05265571 0.5580033 0.0046739485 -0.3494756 1.0806531 -0.07374272 -2.5992577 1.0137594 2.4806619 -0.1722314 0.27095917 0.7825965 0.2754869 -0.40236923 2.9342737 -1.7901121 -0.92410177 -2.2566354 0.22522317 -2.3149593 -1.0875918 -1.3919004 0.3224361 0.845977 1.7403222 -1.5283544 2.4068096 -1.5139283 -1.1261748 -1.2922032 2.364297 2.7904677 1.0034195 1.9149437 -1.1073284 0.26761627 0.23074299 -1.3727632 -3.1423311 0.9750194 -1.1335189 -0.5976751 1.5233402 0.27575594 0.21241416 -1.2592819 1.374731 1.617376 3.771131 0.14953507 2.0460463 -1.26573 0.8862133 -2.869494 1.5017141 0.87484837 2.5655513 1.727399 |
86,289,313 | L-3-oxoalanine zwitterion is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of L-3-oxoalanine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-3-oxoalanine. | -0.021111302 1.5356158 0.35394374 -1.3432727 -2.608911 -3.0508132 -0.18168345 1.2420847 -1.6635854 1.4577438 3.2653105 -1.9045913 0.24468467 -0.6094613 -1.1200879 -1.5557195 -1.2213174 0.22559571 -2.3883073 0.5711397 -3.440431 -2.2987676 -2.0961483 -1.4617077 -1.5720503 0.8668724 1.156314 1.084591 -0.17690985 -2.0521295 -0.8903547 -3.0020838 -0.118627846 1.5914173 2.5991533 1.6449633 0.354725 0.5368049 0.80469066 2.8982935 -1.0955138 -2.3738055 -0.09890288 0.009988219 -1.4398904 1.7241365 1.223692 -0.21148485 -2.100665 1.1060779 3.8440623 0.035311893 1.3603866 1.0586873 1.2010072 0.47995377 0.280352 -0.76085854 -1.0958371 0.37069255 0.33225524 -0.11906013 0.322668 1.0099574 -2.0015566 2.0676007 1.6749691 0.35334232 1.4941934 -1.5837178 1.1900609 1.9810457 -1.2439371 -0.9468582 -1.9222368 -0.082126245 -1.9141481 0.0656182 -0.3690087 2.6851015 -1.9155641 -2.3785837 -0.060893558 1.2506466 0.6831318 -1.9297383 -0.3933617 1.4340087 -0.1507071 1.3660008 -0.38037422 0.2919935 -0.5842554 0.52586097 -2.0015557 1.2094425 0.5732696 -0.8173165 -1.5800209 -0.7774466 1.2145815 -0.35907996 -1.4169477 -1.6883439 -0.8090204 -0.9742284 -0.5194547 -0.6154119 0.07281801 -0.09542951 -1.5675199 -1.5733153 -1.333196 0.57456064 1.4792194 -0.012574101 0.49056858 0.3183295 1.7005779 0.8720678 1.7197745 -0.5118504 -1.4640863 -1.143817 -0.08223904 -2.1144457 2.6139057 2.9703145 -0.26061934 -1.1046215 2.2814603 0.067433506 -1.8158116 0.52896965 0.8174913 0.04892525 1.0683054 -1.4291148 3.2386594 -0.38304746 0.42339286 -0.20002556 1.0591545 3.0871434 2.7329183 -1.5964286 0.18359464 1.900377 0.1441382 -0.3947091 0.20932037 0.6716036 -2.7650323 -1.0392944 1.4447501 0.12998593 2.0500991 0.31816956 0.64785177 -0.0047409907 -2.0467334 2.1310222 0.38446867 -1.5878402 0.76276445 -3.166838 1.7075481 0.85698897 -2.0629551 1.0486277 -0.45037723 2.0373821 0.15015037 -0.607094 0.5002309 -0.52311045 2.4186614 0.8906494 -0.26606375 -3.3515441 2.0777297 0.3572247 -1.9125898 0.4338284 0.28242823 -0.6456319 -1.7786314 0.30791187 1.3296015 1.1632214 2.4924288 3.5474193 1.039497 -0.7646735 -2.0054736 0.97478795 0.9631288 0.7295741 0.78203154 -0.053197414 -2.1357303 0.22415596 0.91344756 1.3773457 0.1955618 0.33809018 1.117834 0.48141617 1.6221946 1.484402 -0.41186896 -0.029111356 0.22419289 -0.28029954 1.256863 -0.73142403 -0.9656078 -0.65560067 0.68067986 0.5270593 0.3485859 1.1941984 -0.9611737 0.61825305 -2.1121962 0.1253339 -0.6563573 -0.62625104 -2.3774705 1.8250396 -0.6523278 1.8155556 -0.9448407 0.012944058 2.0044513 -1.0849634 0.70530254 -0.9697096 0.08368324 0.24852034 0.800511 -0.38843727 -0.6601474 -0.62908715 0.46501622 -1.1672255 -1.3103464 1.6957128 -2.3321795 1.307546 1.755639 0.87244195 0.7477736 2.0687103 -0.09927439 -0.2598476 1.3744013 -2.3063524 1.479431 0.13500524 0.7982907 -0.835445 0.29524058 -0.8840521 -0.46133 1.0477071 1.6400181 0.25099272 3.0397415 -0.08644823 -1.0868903 0.3222366 0.69867 1.8405051 2.0937784 -0.3762271 1.898608 0.56625974 -1.042166 -1.2235527 -1.8012817 -0.18387492 -2.3694196 0.3606212 2.8414414 -0.40368107 -0.73129797 0.43422878 1.381886 0.9202016 3.4009902 0.22047013 1.4185915 -1.8294857 -0.6123357 -0.84863204 -1.1692652 -0.14839305 2.1803322 -0.0009366274 |
75,834 | P-nitrophenyl butyrate is a butyrate ester resulting from the formal condensation of the hydroxy group of 4-nitrophenol with the carboxy group of butyric acid. It is a butyrate ester and a C-nitro compound. It derives from a 4-nitrophenol. | 1.3046143 5.669021 0.5732826 -2.8123307 0.9691089 -5.875598 -4.6679 3.299772 -2.6278224 2.3023992 6.287855 -4.9471493 1.63241 1.590896 0.9562566 -2.178128 -0.4874219 0.45057577 -5.410351 2.4893234 -4.388811 -3.299258 0.25984284 -4.990307 -1.8234067 -0.74179375 -0.55225974 4.275643 -2.9793851 -3.9433713 -1.777837 -2.3354363 1.0760403 2.2234325 0.5302199 3.6669135 0.02650807 4.321952 0.7130918 2.9027915 -2.490145 0.0511197 0.7222669 -1.9406062 -2.0305126 -0.191786 4.429163 -1.5182775 -1.7654911 1.174537 6.0647335 0.08571135 2.4836528 3.3072715 0.7160542 -1.6987128 0.16188337 -3.0719216 -4.1314125 0.42207143 -0.1090899 -1.1010363 -0.31871697 1.2741002 0.6361524 2.5965724 1.5016496 -0.20599039 1.0203348 1.176622 0.6984061 -0.32691333 -1.142661 2.4765043 -2.0730877 -2.6351967 -3.1091497 3.4389095 4.9971447 1.4347248 -0.21220621 -4.403404 -0.98782283 0.3941473 0.9015736 -2.4777997 -0.06851733 0.95269936 4.5216627 -0.35890815 -0.12741874 -1.4217001 0.42431036 1.7486783 -0.01208739 0.8065115 3.3157225 -2.164323 -1.4528059 0.05544576 -1.0516295 -0.27373683 -3.034202 -1.5827507 -2.202692 1.1476879 0.18364738 -4.896985 2.217392 2.5039616 -4.2938175 -2.2945614 -3.125821 -0.5805175 1.2810116 -0.7290797 -0.6237102 0.95210594 1.269122 3.0875711 3.1225462 -0.7132501 -3.2229333 -4.3330297 5.1226897 -4.799556 4.370918 4.991409 0.18097189 1.8184438 2.3347208 -2.4305413 -4.550987 2.67481 2.2650287 2.7286088 0.008118123 -3.716709 4.0362635 2.342511 0.15035221 -0.112060726 -1.3900739 2.9877303 7.650496 -4.7942643 -0.20758522 4.2937465 -2.6337452 1.4843713 3.9977303 -2.0693185 -5.8778005 -1.0449734 0.17846118 0.7872063 3.1723983 1.6304294 2.7564456 -2.2292426 -4.5753045 0.49997786 -3.7149632 -1.8118923 3.2452114 -2.2685902 6.33224 4.8157544 -5.3684793 -2.019456 2.8430986 2.5421026 2.6968827 -1.1261955 2.5964532 -1.5921575 7.1045704 2.3475237 -4.5422626 -1.0082003 3.4657032 0.23765253 -4.8221345 -0.5040507 1.7485164 1.495216 -5.0728607 2.1394935 -0.529366 0.66744304 3.9283621 2.8299284 -0.20078413 -1.5798575 -4.93328 -1.5335985 3.117533 1.153942 -0.827598 -0.088113345 -3.153458 -5.223636 2.341677 2.9518552 0.74346757 -0.28227782 0.822409 -0.14206463 3.265327 4.205973 -3.066228 3.2323306 0.97656816 0.7477237 2.5924685 -0.2767678 -2.27458 -0.44151056 0.86897045 -1.5776367 0.7210862 -2.1918895 -5.2724977 -1.0037524 -4.803833 0.38000143 6.0226016 -2.234305 0.05659763 -2.6302993 1.5492154 5.6106234 0.5261268 -2.4417553 0.095472276 1.4338125 -0.54399055 0.6343856 0.21144688 0.19553596 1.3372036 -2.276476 -0.7707056 0.3290108 0.46351692 -1.9715719 4.15657 0.50698745 -3.768758 3.1314077 0.56958556 4.094563 3.0723355 -2.5027695 -3.530881 -1.9480522 3.5750878 -3.414003 -0.30718318 -5.0700984 1.8595499 -2.7944503 -1.4824767 0.6818848 -2.0509818 -0.5303267 -1.660172 0.7634237 2.7095914 2.0488765 1.3081461 -0.7366552 3.5637581 5.538485 6.8248167 -1.6631712 3.0666506 0.9937067 2.646468 -0.557795 -5.808108 -3.9542632 -3.467808 2.6409757 3.5699306 -0.6550345 3.0509408 -2.372994 2.8779025 0.5246369 5.4213896 2.8802338 4.569348 -2.6608615 4.004307 -2.137647 0.57634586 -0.17114569 1.8149736 2.9861598 |
114,862 | Estra-1,5(10)-diene-3,4,17-trione is an o-quinone resulting from the formal oxidation of the dihydroxyphenyl moiety of 4-hydroxyestrone. It has a role as a human metabolite. It is a member of orthoquinones, a 17-oxo steroid and a 3-oxo-Delta(1) steroid. | 3.7415032 5.764597 -5.4995456 -0.59614843 -4.2965636 -4.083233 -6.493848 -1.104492 1.3927598 5.967049 5.4288 -5.267406 -0.32855988 12.505685 1.9544142 -0.52808607 8.203282 0.7174973 -7.689607 4.5999136 -4.7737904 -6.415608 -5.849929 -0.19404769 -3.5674622 -0.200379 -0.8556102 11.548903 0.045941297 -4.8309803 0.017135754 0.6874865 0.7011786 4.662952 7.0208683 1.2249756 -1.224674 2.5692856 -2.5857341 -0.961645 -3.15794 1.8158762 9.0226555 -3.5606873 -0.066351496 -3.8558593 3.9463587 -3.054327 -3.0188694 3.4798508 6.0510488 -2.324127 3.7594419 1.633911 -0.5640868 4.9307413 -0.343683 1.0461845 -1.4347103 0.4839651 3.8855147 -2.2376974 -5.392956 3.299955 -2.1788132 -0.34645718 2.5860662 5.7426033 0.86696273 -0.7801871 -1.8104415 2.3843892 -1.6452957 -1.9121207 4.3743153 -6.212949 -1.8227218 8.989799 5.8802867 6.045735 -1.5272154 -4.131551 -0.011843465 5.6782784 2.0756276 -5.1707053 2.3072093 -3.9727259 10.773695 -6.551969 3.1164753 -2.4025416 -2.470269 0.9888725 -3.0024924 4.802612 -1.3122313 0.03504516 -4.822389 -1.3373313 -2.021257 -9.042279 -8.395947 -0.9058975 7.5755153 1.3948586 -4.194109 -6.942972 -4.7944736 5.582179 -6.8429546 -0.8109029 2.445443 -0.323462 6.4115424 -2.8100572 0.5620421 -2.0613818 3.8387513 5.6339326 2.1173425 0.26180777 -4.893406 -3.3968742 7.742718 -8.021995 8.3939085 3.2546878 -2.379016 7.0358424 4.9665923 1.3291541 -7.871305 0.028465733 8.563653 3.8172107 5.478382 3.5508754 3.6123104 8.175326 -4.4150677 -0.60181487 -0.9995756 5.024563 0.77195024 -0.5579277 -5.4337564 2.598518 -2.4261572 -0.81277585 -0.18351978 -3.7733293 -7.6438885 1.509453 0.9768464 -3.229306 5.0671406 1.2332145 1.3290777 -3.6263514 -2.8060298 2.6015556 -6.9895463 -2.837976 -4.541841 -3.8168814 6.213868 1.0334787 -3.5020773 -3.069365 -2.002119 1.687476 2.6724427 -0.5392638 -1.4865884 -3.0772448 -0.9183552 3.5783668 -1.1753448 5.314361 0.76435745 4.6948576 -6.7261734 -2.60652 3.1300359 -1.4814514 -3.8686748 3.946869 0.73298264 1.0475808 4.9099083 4.0677204 5.4835973 -3.858346 -1.2041101 0.9176884 6.7991686 0.07138245 0.6038598 2.0384696 1.3940206 -4.901724 2.8774796 4.7079115 3.8816233 7.002332 2.1131754 -3.08309 1.1542062 3.3797414 -0.14929685 3.364565 -0.4253776 -2.0871387 3.9932785 0.854862 -0.21814364 -2.9114194 -2.346724 0.40539148 4.481514 -7.4197106 -3.0687532 0.1779415 -0.5429355 -5.3205543 2.2110486 -2.289127 0.7904473 -0.7345601 0.31326067 1.8156098 6.494144 -2.7075944 0.4121489 2.1497097 1.8590976 0.23712058 1.1843568 -6.7614303 -5.348973 -5.51199 -6.448275 2.1373782 -5.761929 -2.7600644 3.1758034 3.895519 -2.051456 -4.2698617 3.5901659 2.6695676 -0.55073756 1.6511797 -1.4631349 4.3325057 5.9523444 -2.631856 2.0626268 -1.1548225 -4.745601 -0.8657228 -5.706475 1.9223623 -7.836109 -4.1479816 1.0991731 -2.3340836 2.6098592 1.4644511 0.3079316 -1.224444 -3.5924592 7.6727695 6.768189 -2.1432085 0.58746827 0.077586636 -1.6940283 -6.804288 -9.993411 -5.9307294 -1.1520709 4.245612 2.6024063 -6.6494355 -7.743377 0.24476284 8.294357 3.42237 -1.5735002 -0.6325629 9.744972 0.22100648 -0.8297981 -6.87225 4.8329268 -2.6494882 -1.2070706 6.608058 |
24,360 | Camptothecin is a pyranoindolizinoquinoline that is pyrano[3',4':6,7]indolizino[1,2-b]quinoline which is substituted by oxo groups at positions 3 and 14, and by an ethyl group and a hydroxy group at position 4 (the S enantiomer). It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a genotoxin and a plant metabolite. It is a pyranoindolizinoquinoline, a tertiary alcohol, a delta-lactone and a quinoline alkaloid. | 0.82818437 8.086687 -3.8619668 -3.32604 -3.0749135 -5.662301 -8.866782 3.3501804 -0.41349596 2.6631236 7.1343236 -8.60434 -0.055645555 13.032918 2.845463 -1.8159115 6.935854 3.6119998 -9.888927 4.209341 -3.9067647 -3.2802312 -3.6777203 -4.0131526 -1.7057816 -2.3596609 -2.8659286 8.893855 -2.3285651 -4.570026 1.1212823 -3.1951342 2.9847765 5.6208653 1.8557577 3.8975086 1.6528798 3.0783577 -1.6903069 -2.2357578 -2.3471954 2.9235382 3.8697896 -5.367626 -0.54660076 -2.081901 8.051911 -4.278727 0.1667307 0.7994553 7.1477733 -2.5118606 3.0365298 5.0113716 -4.3128853 1.1115053 -4.7522273 -3.9967253 -5.2395716 -1.6805686 0.64364266 -2.0445051 -3.3968134 6.263283 -1.230585 -1.1586676 0.76787245 3.0510027 -2.511376 4.5400295 -0.6465504 -1.0993854 -1.1660018 -1.3007927 0.33934477 -1.6494893 -3.1569574 10.787539 9.416736 7.7908554 2.3005176 -4.0854554 2.730016 4.841818 -2.489408 -2.826901 3.053945 -3.0812657 11.875808 -6.5689692 -1.4371517 -5.4980664 -2.676104 -2.2422721 -2.3292496 6.0290136 -0.61440086 1.3949554 -5.3522434 1.5927117 -3.0105994 -8.078572 -8.359715 -1.1153119 5.0258284 1.7167987 1.1114638 -4.040278 -1.295615 3.5657296 -3.5456803 -2.13001 -1.0758271 -3.1216228 11.47485 -3.9023476 0.69733626 0.6890539 4.9366417 7.411955 2.778458 -0.998998 -7.7946754 0.1922835 9.91652 -7.522264 7.6879563 7.245657 0.44448292 4.1622324 5.027338 1.3097457 -11.026583 0.12032017 13.465361 5.1980686 2.1652553 -1.8164383 3.0378275 8.2085085 -2.71659 -1.4322909 -1.4285047 4.3264275 6.3297935 -4.467036 -4.6509786 2.7106144 -6.537579 -0.15871769 6.8660965 -3.464663 -15.229959 1.5627731 -2.5009022 -1.0162306 4.762293 0.7898534 -0.04377907 -7.1334076 -0.9386611 -0.4787715 -7.6751065 -4.1954174 3.068176 -5.957846 11.716531 2.941812 -3.7240195 -4.594487 -1.4493836 -0.67599815 8.121943 -2.532421 0.7682015 -2.0620067 2.9207006 2.3110824 -3.8654234 4.3485584 3.8515155 -0.006360784 -7.2466183 -2.3503675 5.0994797 -1.6331943 -6.0326724 6.586716 -0.9572032 1.168659 9.053921 -0.35522532 -0.61966926 -1.9465475 -4.1117163 -1.8578564 4.2512555 -2.6051095 -1.5769812 -0.030672848 5.615021 -8.303484 1.3825582 3.6930833 2.1883628 4.7343144 2.6721644 -4.0529885 7.7002635 4.7317348 0.78902346 7.497385 2.9909847 2.4655654 6.0461936 2.4283748 0.2850304 3.1152077 -4.08795 -0.90392405 4.2513247 -12.679093 -5.820074 -4.7738776 -6.8949904 -2.7966242 6.6587925 -6.1834335 2.6420605 -5.159732 2.6282928 7.136049 5.0158205 -2.8699398 -0.8280573 1.3788384 -2.3558066 1.8613828 2.272145 -2.4550247 -0.5908886 -10.808922 -8.188188 1.4682589 -1.3856243 -3.6400847 5.296649 3.3852286 -5.0005207 0.11974345 5.6569915 5.8724656 6.4052825 0.08185901 -5.100301 -0.11288608 4.4367633 -3.6281044 1.3990594 -7.8792443 -1.3903619 -4.2702255 -7.640748 5.7054815 -8.462458 -0.79569036 -2.5958939 0.08069658 1.9061865 3.968175 4.906327 -3.2221684 -0.11683169 11.605121 11.982733 -4.6241884 3.5352 5.509041 -3.0916884 -4.6182737 -10.97727 -6.7901473 -6.3604846 8.3169985 4.0684934 -4.197242 0.3820582 -0.59522545 5.2807703 -0.13282102 1.7846512 1.1474068 10.832779 -3.4757462 1.8631742 -6.937524 2.0027475 -0.6617693 1.6486696 5.607528 |
46,878,515 | 3'-O-methyltricetin(1-) is the conjugate base of 3'-O-methyltricetin arising from selective deprotonation of the 7-OH position; major species at pH 7.3. It is a conjugate base of a 3'-O-methyltricetin. | -3.594049 1.8533897 -0.99277997 -3.168128 -0.5196114 -8.674597 -6.3687296 2.5663848 0.32484686 1.2877007 9.142334 -10.315164 0.2043445 13.645811 8.704314 -0.7686279 5.9147534 -0.18381779 -12.993029 5.494297 -3.8963118 -6.5810604 1.5918993 -5.7792754 1.8766361 -0.15931438 -1.9354484 7.9897 -3.5016067 -2.584253 -0.44210806 -1.6146388 5.338284 4.622201 0.3815912 4.757518 -0.41298562 2.3234076 2.189108 -2.1280854 -1.4656805 0.74956477 -2.5966692 -8.467885 4.588369 -2.0002694 9.301447 -4.9921365 2.9297643 8.340325 6.8274965 -1.495496 3.0330818 5.050624 -1.1079825 2.8536763 -7.578836 -4.650381 -3.752777 -1.4224544 -4.0857463 -3.8597994 -3.2562833 0.7347239 0.3737218 -2.1881802 2.3257802 3.0194516 -1.5334527 5.272492 5.396152 -2.0271716 -0.76578426 0.84460527 -3.9483879 -5.060415 -8.243209 12.1618595 9.219553 7.97978 0.89541477 -5.5707855 -0.2741633 0.033646308 2.3024147 -1.1181198 -1.4875685 -2.527282 11.223071 -4.4618654 -1.9695059 -7.0413795 -0.5835924 -1.7019503 2.8007135 1.5026121 2.2453566 0.6912911 -4.4777913 0.7945397 0.012859188 -9.225246 -8.195901 -2.4460647 5.0726056 1.4832714 -0.21730506 -4.970701 3.204411 -1.5591875 -5.4896717 -1.0353616 -2.0439188 0.03301896 8.827279 -3.9531322 0.2755485 -2.9778256 3.7103486 7.874842 6.3017626 -0.083353125 -5.0378547 -3.4064794 8.498938 -7.282177 5.171753 6.378461 -6.1596656 1.3453139 2.3658214 1.3787907 -8.699029 -0.14468545 12.251775 7.4650817 -1.7218083 -4.495008 4.6509786 8.967865 -4.217388 -3.4854157 -3.3454828 5.706101 11.190998 -7.077173 -1.4661286 0.30170208 -6.0972276 0.14080277 9.331356 -2.884238 -16.061304 2.793373 -4.93294 3.593962 6.966455 1.0249997 -0.9436973 -8.281684 -3.3303142 0.67567307 -1.360436 -3.4308972 12.249745 -4.5776434 10.736765 5.0969067 -2.5764506 -4.7979846 0.32936868 3.215026 6.8334517 -3.5513084 2.2324975 -0.9814861 5.1712437 1.8077403 -3.4108622 3.9648378 4.1141596 -2.795078 -10.093831 -4.230874 3.2448626 -3.0963397 -6.720535 4.9624095 0.2892398 2.5314128 4.5343776 -1.0700414 0.86725885 1.569548 -8.464485 -1.1252246 3.9372904 -3.4122272 -2.4548402 -2.7145033 2.0402498 -8.165091 2.0955186 3.3089206 -2.2984219 -0.8226289 -1.5816891 -2.3163078 4.562364 2.7017233 -2.9067159 7.0436077 0.09921281 -0.35097435 4.569622 0.70002764 -0.4667973 6.626295 -1.2023576 -3.4004276 2.3504808 -9.000284 -5.9454975 -2.4913638 -6.1101375 -1.7169362 9.29466 -4.7614574 1.9220213 -7.2421846 4.267854 10.377769 3.4094748 -2.823864 -4.535018 -0.82629806 -2.586051 1.5863749 0.5297908 -2.8096206 1.1765351 -7.126437 -6.634757 -0.27912694 2.746314 -2.2600343 4.5755625 -0.10874705 -2.7260966 1.3789526 0.810067 6.34902 5.1437635 1.1260049 -4.323992 -1.2754488 2.73741 -5.7113214 1.8384392 -7.979559 0.67106116 -6.4511595 -5.06217 5.903543 -8.646458 0.475482 -1.7576888 0.9119222 0.5786556 5.9833794 4.834497 -3.856935 0.20875673 12.768402 10.370725 -1.8817434 5.7615714 5.6572185 2.9533613 -1.5294524 -9.669976 -6.9443393 -5.988002 6.891537 7.395574 -5.338924 3.6179378 -0.02420786 8.226264 2.2927566 0.65337324 1.2086407 6.946118 -2.9122796 3.7065427 -3.9662614 2.1440437 -2.7083936 2.6960287 4.5318074 |
4,488,712 | 3-isopropenyl-6-oxoheptanoate is a 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. It derives from a heptanoate. It is a conjugate base of a 3-isopropenyl-6-oxoheptanoic acid. | 0.31492913 1.3370844 0.04520394 -4.2794566 -3.320993 -3.5858772 -0.33791706 2.0392969 -2.2055738 4.051872 1.2788967 -3.1514084 0.68126017 -0.36357352 -0.95682526 -2.8575356 1.7368944 -1.6384565 -3.360584 0.57516 -3.2936566 -4.6473694 -3.168595 -4.8330674 -2.0100439 0.45059028 2.868048 5.951815 -0.96812826 -3.2001154 -1.7702519 -3.3187923 -0.7974243 1.8871981 2.4448385 1.8029637 -0.9803819 4.0191584 0.20753068 4.4525633 -0.122253776 -0.56492865 0.93730754 -0.9514478 -3.357125 0.09207693 -0.54329085 0.47968984 -0.97569317 3.1701548 3.979656 0.06611152 2.6475284 3.4668033 3.5786834 0.20697461 1.2507657 -0.49819252 0.16096818 -1.0348437 0.47928542 -3.0446527 1.1954135 3.7861052 -1.9517753 2.759158 2.8336914 -1.2085037 3.219213 0.42736483 2.3603005 3.7114077 -4.8367496 -0.14985113 -2.6697104 -0.99114525 -4.0094185 0.8217598 1.0332117 1.4837987 -4.839066 -1.9620571 -1.3293083 2.1126523 3.21965 -2.3262334 0.7312037 1.6016811 2.7999613 0.9395096 -1.1159868 2.723357 0.53512144 2.728619 -1.8276404 0.98313516 1.461267 -0.9489708 -0.57534254 -0.71023524 3.1006076 -0.91433394 -3.3666694 -3.6020634 -3.4713197 -0.08089502 -2.9732435 -0.708871 1.273028 2.6551764 -1.7236012 -1.262991 -5.036027 1.3067714 -0.31640935 -1.2600989 1.3134106 1.2885171 2.020651 3.387961 2.3785696 0.39499468 -0.3710623 -1.024797 -0.46509624 -3.747277 3.565278 4.720514 -0.7861012 0.94974387 4.394694 -0.64760053 -5.2452164 2.7199001 2.8134525 -0.4100529 -1.19342 0.6086046 9.279467 0.27645156 -3.0606494 -1.1597972 -1.3628848 5.314981 4.4383945 -8.346685 0.7492331 1.5661861 -3.1677895 1.5511026 -1.7192366 -0.2642501 -6.2971244 1.9700797 2.2387946 -0.6690032 3.4761624 4.289873 4.3759413 -1.1292849 -6.0699077 2.471563 0.25355843 -5.754797 -0.67753303 -2.835854 2.3832436 3.4299643 -3.1469686 2.3922966 -0.53647953 3.6177745 0.57918346 1.9718969 -0.87455714 -1.7633038 6.0296326 4.623897 -1.9484812 -5.2922163 3.8476174 -0.46985897 -2.9535131 0.9072782 3.1637592 0.47871715 -5.476308 2.0703983 2.276995 3.2297008 3.8781662 6.2100577 0.6962107 -1.5827638 -2.270665 -0.061787903 3.4040763 2.070432 1.2267989 0.14004642 -4.0441837 -1.2767074 2.1763012 3.4837704 -1.2258894 -2.3867369 1.9025712 0.4900158 2.7002676 2.157323 -0.2527693 0.46817523 -0.27035138 -2.578172 1.8444436 -0.5774769 -2.6835082 -2.0303411 3.8195486 0.92179114 -0.19281012 5.187451 -3.0557873 3.138659 -6.9470043 1.8648584 -0.8590479 3.1898043 -3.7113624 2.6824102 0.5263745 0.97199464 -2.3223019 -3.7383273 3.2026527 1.1003765 2.8500147 -1.695211 -1.5980479 -1.6108283 1.6705186 2.0547712 0.5381712 -2.9018161 1.3721893 -1.1228127 -1.0713209 0.45741063 -2.5885234 0.34007007 3.065436 1.8335549 -0.92160195 1.4303064 -0.5321155 -0.4253044 3.676784 -2.0196025 0.40461496 -0.8630109 0.86582035 -4.158229 0.7736039 -2.2384706 -0.3449291 3.3286443 0.9385748 0.2078718 2.8161845 -2.4803195 -3.521832 0.0728279 3.0888493 3.7726078 1.9200534 -0.41099304 -0.6279874 -0.15114519 -0.49878794 -1.6915486 -6.287481 2.01501 -1.4234475 -0.7473817 2.162289 -1.316344 0.1332989 -0.98751044 2.9648879 0.10480555 6.386308 1.425973 2.6060433 -1.560251 -1.3626115 -5.3388042 1.0863165 0.7788962 3.0100267 2.8816109 |
10,398,656 | Alpha-cadinol is a cadinane sesquiterpenoid that is cadin-4-ene carrying a hydroxy substituent at position 10. It has a role as a plant metabolite, a fungicide and a volatile oil component. It is a cadinane sesquiterpenoid, a carbobicyclic compound, a tertiary alcohol and a member of octahydronaphthalenes. | 3.1206136 2.8300076 -2.711691 -1.8892648 -3.5990903 -1.7607847 -3.7926078 -1.19945 0.2922538 4.3557606 2.740258 -4.2167873 -0.49532118 9.109245 1.2631967 0.28692797 4.8779807 -2.218258 -5.7211757 4.298977 -4.6373343 -5.2169414 -5.3467135 -0.44334778 -4.675023 1.5515159 -0.2672623 9.449467 -0.06416453 -3.724324 2.2017329 -0.10436867 -2.348822 3.7085888 7.691194 0.37598056 -0.6153859 2.6581476 -4.411511 0.17959963 -2.9748485 1.5123883 6.21899 -2.2960534 -0.18237172 -2.873466 2.5510385 -1.9039054 -0.18713234 4.184838 4.3383627 -3.377952 2.3276637 -0.80955696 1.6129764 3.950261 -0.16853468 3.2399952 -1.3233074 0.2495665 2.445736 -5.2711973 -1.266085 7.475831 -2.061561 -0.81614816 1.5292224 4.3041863 0.1663262 -2.2904654 -2.6176562 2.6612263 -4.392156 -2.9112058 2.3332713 -3.008215 -1.4259062 6.517073 3.870865 4.718808 -1.8210628 0.33062473 0.52153194 5.3858533 1.5229963 -5.0360694 3.489444 -3.2816572 9.454905 -4.438087 1.3123088 -0.8892502 -1.9683809 0.5549947 -2.1962318 5.0778384 -1.5861275 2.9628978 -2.650801 -0.3995014 1.4777323 -7.5594697 -5.046322 1.0784541 4.318208 0.99868387 -3.4401634 -4.119605 -3.8440874 3.1451168 -3.325637 0.3006715 0.770636 -0.92917013 5.053655 -3.0917187 1.2728869 0.4660434 3.0121202 4.266296 1.0733533 2.1192918 -1.8851054 -0.3318223 3.9583197 -7.316956 6.28266 2.5624132 -1.862126 4.4264503 4.168052 1.34353 -7.8766413 1.0816312 5.4550433 2.1091602 3.1771345 3.275008 5.783273 4.5981607 -3.943864 -0.16264695 -2.8475242 1.2231771 0.025464654 -4.20145 -3.0738788 2.6156719 -3.1223874 -0.2421771 -3.3091624 -2.1937513 -6.422704 2.7520695 2.5968478 -2.5157993 2.930533 2.530652 2.1429222 -3.0235038 -2.7788906 0.8053644 -4.032504 -2.8871703 -5.196276 -0.87674755 4.478197 1.6895833 -2.1252985 -1.8394115 -0.76828927 3.7413418 0.8673488 1.2958335 -2.8895757 -2.5309167 -0.314964 5.5565896 -1.7353973 0.48115826 -0.5234455 3.7332494 -3.4629486 -0.4967753 2.8655274 -1.8449655 -2.5697012 2.060711 0.7439259 2.692177 3.492691 3.6841161 1.782929 -3.641924 1.9320949 -0.80254304 2.776958 -0.40451872 1.9336531 3.1244922 2.6995306 0.15753004 2.8791683 4.1530175 2.2254817 2.581716 2.654546 -1.2518079 1.2427247 3.5706687 1.2112403 -1.5149176 -2.7112556 -2.3013663 0.11955153 1.9339364 1.1776962 -0.91055703 -0.48204994 -0.27095208 1.5165491 -4.20947 -2.1009908 0.35392833 -0.95794857 -3.7947989 -2.0261364 0.11253514 -1.1050147 2.6368167 1.3925719 0.35992777 3.1362956 -1.9905536 2.7538972 0.7445055 1.1810699 0.43496433 -0.09423067 -4.9182386 -4.3117085 -0.41330525 -1.2332988 1.7037752 -2.5186565 -1.0314298 -1.5486403 2.5623906 -1.5268534 -4.2034802 0.9066928 1.266751 -0.24477233 2.8389502 0.3433572 3.008754 2.7535996 -1.6005106 1.526639 2.1688137 -4.371602 2.2237568 -4.0623503 -0.70285386 -4.101759 -1.424253 0.97291076 -1.7653661 1.6058596 0.69518054 -0.5144322 -2.6156988 -3.8243992 3.241543 3.4536717 -3.366594 0.65502477 1.0667145 -0.89861345 -4.2586346 -6.6020246 -1.7084768 -0.6788689 2.9637344 1.1939015 -4.9429765 -6.5858626 -0.382937 4.6372437 3.1034944 -0.059272826 -1.6553633 7.8136806 -2.0242038 -3.9270499 -8.302872 0.4324245 -1.7965754 -0.7921287 3.7747447 |
91,773 | Tebufenozide is a carbohydrazide that is hydrazine in which the amino hydrogens have been replaced by tert-butyl, 3,5-dimethylbenzoyl and 4-ethylbenzoyl groups respectively. It is an insecticide used widely against caterpillars. It has a role as a xenobiotic, an environmental contaminant and an ecdysone agonist. It derives from a N'-benzoyl-N-(tert-butyl)benzohydrazide. | 0.3528213 2.568931 -2.9035354 -4.834359 -3.0077662 -3.3287394 -3.9498267 5.764883 -4.9609528 4.551432 7.7621374 -7.047708 3.7394633 7.124867 4.39541 -3.7844481 6.816138 -0.22054873 -9.079944 3.8942423 -5.4395 -4.365644 1.4122415 -8.681684 -0.39247 -0.7298925 1.4220058 10.021424 -4.7338767 -7.6633663 -0.047145106 -1.8170496 2.7255633 8.624682 0.18150386 6.933607 4.032017 3.457761 0.49190357 1.9882044 -1.8244115 3.0045464 1.3907294 -7.981229 -1.2072047 -2.2044628 9.4660225 -5.122076 0.04116656 7.0841327 7.388031 -1.7198931 4.9605007 4.194646 1.542099 1.12039 -2.2630844 -7.0663624 -3.1682212 0.1309388 0.47443277 -3.026228 0.7229637 4.716703 -2.6655378 1.3941633 1.387376 0.49998146 -0.45521504 2.7952285 0.30720353 2.0334022 -5.3608093 1.7909107 -2.79074 -0.40363777 -6.2455454 3.5635056 8.376719 7.2958727 1.2415131 -1.5399824 2.1670585 2.4148371 0.7211342 -2.249168 1.9018211 -1.9469484 8.1768 -2.4299183 -3.0861237 -3.386021 0.10703561 2.8043766 1.9168347 3.2097633 4.640586 1.4460953 -4.214591 0.6747224 -2.2150965 -5.5068088 -3.3731017 -1.1685823 2.0514576 0.11679279 -1.3463447 -4.821002 1.423952 4.62618 -4.416157 -3.8221993 -7.53751 -4.2187037 2.2268252 -1.9455833 5.366682 2.806419 -0.71713316 7.0549364 0.83455193 -1.9451387 -1.3081746 -2.3648763 5.315118 -7.8932834 7.7980075 6.19395 1.1217839 5.5095015 8.578098 -0.47540343 -10.81984 3.443134 4.595563 2.6723635 -2.610535 -1.8965408 5.635009 7.047974 -6.385988 -1.6762347 -3.0113192 2.030992 9.841553 -11.413555 -2.5862753 2.8657186 -7.6713367 3.2189407 6.115372 -5.961173 -13.211594 3.7634473 -1.1789268 -1.9460065 2.3963006 1.3110446 2.755226 -8.664176 -2.487241 -0.5225394 -4.733215 -3.7223406 4.6062226 -2.7938242 9.514531 7.969968 -5.7061143 -2.4924238 1.771837 1.159189 5.061911 2.2615948 2.423338 -4.65703 6.2376385 5.675806 -5.345062 -0.50518703 9.189807 -0.261813 -5.098039 0.57649666 2.4383743 -0.37425876 -8.465272 6.075801 -1.9210076 2.292756 6.508604 -0.6862225 -0.793718 -1.9787477 -1.4261073 -2.7829227 1.9723502 -1.3088429 0.66277236 0.042897582 -0.8478025 -8.597593 0.73343205 2.974258 -4.3537264 2.1779993 1.0792713 -1.5358665 5.70162 4.57908 0.101106316 8.078021 3.3875086 0.6920589 5.7008934 2.6938677 -4.122666 5.0024176 0.72275645 -0.3611669 2.8979006 -6.7476397 -8.767647 -1.5342885 -8.8604555 1.1483154 7.131928 -2.2437394 1.0764711 -3.188775 4.2029657 11.262224 0.16645846 -4.800362 0.013674289 3.0348275 -2.1834855 0.7762605 2.686331 -1.085503 1.8653135 -1.1633211 -1.6845953 -0.066040754 -3.2586503 -3.2180486 5.870711 1.5225857 -6.9466543 1.5905232 2.529223 7.8445263 6.5081472 0.06801751 -6.014674 -0.14336826 2.9836779 -1.6118518 1.7613513 -7.1094327 0.4590555 -0.83333856 -6.4904876 1.7193834 -6.3004293 1.2389225 -0.30268943 0.18334377 2.3987827 4.3597436 0.8793349 -3.3984573 2.1430254 7.9587526 8.881337 -9.702993 0.7766461 7.829229 1.928099 0.019809917 -10.050512 -5.4290013 -5.4918237 7.3004785 5.148216 -3.289964 3.4081423 -0.52386683 5.520523 0.57786506 5.1133223 1.3207972 8.404801 -5.303618 0.45600492 -8.522923 2.8812866 4.0078487 0.85541016 4.49553 |
72,715,782 | Beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp is a linear tetrasaccharide consisting of two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->3), (1->3) and (1->3) linkages. | -3.3937728 12.116024 6.591002 -0.1292296 1.0309429 -31.728085 3.3174343 -1.6108983 19.76454 6.07825 -2.2116442 -8.429947 -16.745375 14.226371 8.689333 -3.6119325 9.071372 -12.960044 -39.283783 17.875664 -9.116784 -22.883835 -16.720133 -7.026545 -15.244623 4.394046 2.2012944 9.133754 3.1972287 -8.252112 3.5806682 -1.9116249 4.6753807 13.5417795 28.438532 -1.4661387 -8.151443 15.374228 2.640136 -0.5407365 -18.803778 4.8740106 -3.7871954 1.6707983 -3.991602 0.3923951 -1.7597741 10.629062 -0.92497385 33.13639 10.272929 -4.85446 15.5132885 0.026206575 23.582527 1.4161179 -7.068506 14.761524 -6.150412 -2.430418 5.875409 -11.806111 0.33437207 8.950149 -8.5666895 -1.5030231 5.485603 7.7345796 -2.3437405 -13.347724 0.7403414 7.196742 -13.845344 7.7536283 1.4501628 -10.686829 -25.416529 18.678488 -2.0970654 3.6605778 -12.892604 -10.762504 -7.5291715 4.0627503 7.5604954 -2.2736049 14.780973 3.4042354 11.014384 -6.043735 -1.4688905 -1.6885257 -1.3473238 2.8860443 -1.7950616 -8.484965 12.414413 5.8876634 1.0892043 -6.048841 14.594052 -1.803149 -20.996672 -0.06301902 16.26815 7.8143764 -0.31155884 3.6044722 2.5358536 5.483403 -11.084078 10.612463 8.4887705 -4.1222506 23.073278 -15.369382 -6.998924 7.1423416 16.574408 11.971138 15.331097 5.321482 -18.720264 -5.78407 8.481729 -30.917387 24.022442 11.520607 -20.650717 11.718676 -1.1371357 5.2443924 -17.439478 24.177254 33.98931 7.961732 9.303088 -5.5043993 21.470234 21.369911 -13.906565 0.49689502 6.741389 5.218856 33.75835 -8.728603 -13.117039 24.053043 -20.16903 4.0118027 15.208189 6.5349083 -14.457532 5.380625 -1.210353 9.990291 28.821922 14.700659 29.409409 -7.26838 -27.105131 2.7965765 -12.066319 -0.25493512 8.751352 -3.3725994 44.79666 11.021241 -15.358898 -0.99840415 12.669874 17.894989 11.795851 -4.0917406 -5.0351634 2.3316336 17.22389 17.446362 -3.8980718 -1.3020897 -18.188824 3.618341 -15.62722 -0.66135013 1.2387086 -7.2044435 6.223117 -13.491869 4.9439397 -2.3701172 9.499667 8.596715 3.2955728 11.2952175 1.6395026 11.81769 2.1519325 1.290281 2.9930816 3.2930079 3.2611668 -1.2675203 8.904123 20.725904 9.097417 -1.1833198 -5.450482 1.205718 -0.44983375 13.119582 3.6523185 -3.671205 -13.221715 -6.5841246 -9.119697 12.42245 -2.0777938 1.5108235 6.911839 -11.1611595 -4.281572 -4.2798505 1.0438032 14.779249 -5.638814 -16.533646 -15.279487 3.3323288 8.961806 5.6499343 1.3392527 4.0372806 5.9776654 4.0245633 -5.0741835 1.1301783 18.179989 -1.0408566 -21.295368 -9.642416 -7.0184417 -3.7287374 -2.2578428 -1.9601988 13.978874 4.861187 2.338949 -11.206754 -3.3102665 -4.430836 5.0601997 5.0012927 -11.375592 9.724825 12.127489 14.093468 -0.46660447 -23.400225 -10.959176 7.197798 -13.177996 -8.826833 4.345752 -0.83129543 2.9437408 -6.4254284 11.641612 7.017134 14.478106 -1.6317037 1.7034545 0.6781335 0.49527234 0.42841062 24.189146 22.731422 -1.554994 -10.703251 10.7332115 9.713785 2.018075 -6.2063417 2.5749857 0.170219 15.150834 -13.692363 -10.2372875 -7.937366 19.374166 6.1768837 4.610381 -8.426955 27.02893 -2.0405202 6.544299 -21.72089 -3.0330954 -6.8009157 12.12527 5.427622 |
25,244,870 | N(6)-hydroxy-L-lysine zwitterion is zwitterionic form of N(6)-hydroxy-L-lysine having an anionic carboxy group and a cationic amino group; major species at pH 7.3. It is a tautomer of a N(6)-hydroxy-L-lysine. | 0.4199919 1.429152 2.0313938 -4.0472856 0.41755247 -4.1543097 -0.40675926 2.4917316 -2.3530555 2.124166 3.8656704 -4.1646724 0.20498484 -2.2208426 -1.0357093 -2.3460014 -2.9589653 0.5113952 -2.674387 0.94632244 -5.323204 -3.511699 -3.096699 -5.4909163 -0.70160383 3.701363 2.2377737 1.846935 -1.3411226 -3.1983113 -0.7897369 -3.6460657 -0.3322145 2.804665 2.7596357 2.236703 -1.1200165 3.7457993 0.4452458 4.982425 -2.33448 -4.621785 -0.6572846 0.38241306 -3.2483985 1.5506357 0.23993455 0.9666994 -2.09247 3.1966476 4.362613 0.759634 1.9796437 2.2100987 2.4833493 -1.8173015 2.376205 0.14929307 -1.0835847 -0.23998652 0.2226919 -2.1609762 1.8901722 2.1838217 -0.65938526 1.3306814 0.96644574 -0.3825754 0.32387722 -0.62816894 0.63129485 1.1531537 -2.5225108 0.4631998 -2.5753624 -0.11000478 -1.9029257 0.15773919 -0.22465405 2.370694 -3.3458202 -2.7319858 -1.1395681 2.153727 1.489031 -2.1078253 0.92717856 2.9996877 1.4949673 1.2541908 -0.08544743 1.8331242 -0.081658125 0.70822656 -1.4884863 0.47240376 0.2501294 -0.62614214 -0.8743537 1.2883507 1.6405439 1.6705152 -2.5119245 -1.3656464 -1.7480031 -0.3116504 -0.16383292 -0.2515567 0.47408935 2.9239497 -2.616481 -0.91588944 -2.3993173 0.5965069 2.4862988 -1.3481534 0.72195065 0.6437649 2.5447824 3.115951 4.2060966 -0.02557505 -3.4297693 -1.0410239 0.3998395 -3.5687962 3.6255064 4.52116 -0.23611453 0.5660945 4.3677263 -0.9740626 -2.5060647 1.6991413 1.7150364 -0.30099216 0.74538726 -1.1462315 5.9283576 -0.97020686 -1.2412449 -0.6124192 2.1406786 4.294803 4.632113 -4.3287735 -0.0573183 3.5870957 -2.0719864 0.87935233 0.72619736 1.1603514 -3.1017673 0.026219785 -0.13502066 0.06355509 3.8166513 2.2031446 3.157228 0.10238831 -3.8607614 1.1087447 -1.5128667 -3.5024 2.669088 -3.4583416 3.3172657 2.169652 -3.1726904 2.3672755 -0.07166618 2.917169 0.0007619858 -1.0109084 0.68722075 -1.3263155 5.331788 2.666014 -3.7535474 -6.4306984 3.5586255 0.23650034 -2.2814388 0.94593215 2.210477 0.47830203 -1.6886778 0.09878746 2.171622 3.318135 3.3456674 5.798527 -0.9662792 -1.0572835 -3.657581 1.4841621 0.07744901 1.5401007 1.7566601 -0.3172729 -3.536725 -0.72465444 1.4543679 2.4796736 -0.36502156 -1.9195733 1.6925044 0.792348 1.3724163 2.0606267 -1.3378776 0.045598194 0.11847725 -1.3806845 1.2484272 0.33103967 -3.618897 -0.48412037 2.0196915 -0.3437562 0.16316533 2.6404183 -1.9164557 1.3338072 -5.5189395 -0.33320007 -1.3464916 -0.020484135 -2.613986 3.2070038 -1.7053138 2.171015 -3.1678915 -1.6253234 2.331339 -0.60840005 3.1519825 -0.21771829 0.18457158 1.231062 2.0416386 0.09157165 -0.1543137 -1.3233562 1.870152 -0.91694224 -0.48367804 0.31386852 -2.8568165 2.8689013 3.5194035 1.3756987 0.36094895 2.6251266 -1.4268472 -0.59421426 2.8493307 -4.862963 0.92444885 -0.8011877 1.2457215 -2.3161786 0.594229 -1.0318202 1.5694737 1.3061067 2.5594695 0.45191595 5.175035 -0.9527678 -1.6212177 0.3469708 2.2706816 2.5459416 3.5206292 0.4023547 0.74502635 -0.6470131 -0.46073598 -1.9176869 -1.8873019 -0.8706982 -2.5937572 -0.8228389 4.504958 0.40630758 -0.0072227605 0.50170887 2.4681957 0.21119711 5.947743 1.048861 1.8412915 -1.6508757 -0.085182086 -3.468251 0.16499117 0.22602728 3.8751898 1.3593187 |
53,262,282 | 5-dehydro-4-deoxy-D-glucarate(1-) is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-). | 0.967638 4.3628883 1.9781615 -2.9182 -4.0690613 -7.4841747 -0.89295894 1.9826708 -1.5532614 2.0302677 3.5185556 -4.5507703 -0.34696755 -1.6056969 -1.562686 -2.0019107 -1.870253 -0.31258142 -4.988456 2.4229777 -5.4536376 -6.1955776 -2.0088494 -4.6051164 -2.4634984 2.2104907 2.8395607 2.9380736 -1.8498967 -4.9820356 -2.0999231 -5.171018 -0.3266928 2.7086067 2.6443858 3.0433586 -1.0441998 3.324239 -0.8465382 7.5776873 -3.8230662 -0.22513795 -0.0043712705 0.0149387205 -2.8088903 2.3530886 0.50546753 0.8242938 -3.5495918 2.079232 6.2157235 1.281003 1.819255 3.0165553 4.022569 0.62635654 2.3663428 0.39194393 -1.3992455 -0.32179508 1.027462 -2.7663066 1.4285121 1.4639237 -2.5782518 1.6733078 3.7477252 1.0629971 0.19909471 -0.12385504 2.9192514 3.9805255 -4.507282 -0.9249796 -3.68132 -1.7617438 -3.479735 -1.1768266 0.07959914 2.4763505 -3.8635612 -5.403297 -1.5050198 1.1207875 2.439225 -3.9907882 -0.41425928 4.329919 1.2986931 1.7582134 -0.6954599 -0.78408974 -0.8372239 3.1113992 -1.2728779 3.403304 1.7149353 -1.2950034 -3.6394122 -0.84263045 3.289914 -1.1751177 -3.4104 -4.0052385 -1.5949979 -3.2052073 -3.1374395 0.61491287 -0.14955924 2.2213912 -1.1855571 -2.6397543 -3.022096 0.71692264 3.4285905 -0.34753093 1.0680746 1.3215473 2.403625 2.071385 2.5820417 -1.3239145 -3.5551684 -1.9005945 -0.14838237 -1.5685368 4.8557982 6.304612 -1.1580198 0.21754906 3.5011156 1.0189645 -4.4401364 2.1747475 3.6715157 -0.028793402 -0.07259092 -0.9951537 7.479405 -0.64968026 -0.6189548 -1.1198161 -0.7765324 4.485529 6.118598 -5.551526 0.29199767 2.521962 1.6293323 0.5799296 -0.019414335 0.73682797 -5.0169864 -1.4676847 1.9353225 1.4044745 5.6535344 1.693084 3.0194938 -0.21483253 -5.5267735 1.8237796 -0.39022386 -3.7733026 0.8857218 -4.663969 5.9397326 1.4739952 -2.9250188 2.0919335 -0.70628905 3.657413 2.0995178 -0.12847985 -0.100759685 0.20726867 5.3967667 5.4282517 -0.8617832 -6.2240033 2.618383 -1.3225375 -4.931391 1.3715296 0.77531433 -1.2026308 -3.458714 1.3945034 2.8222692 2.4006848 4.632373 5.675544 1.8243448 -0.8934149 -2.563978 1.9088705 2.8641856 1.3297741 -0.58442646 -2.3222446 -3.9681082 0.005338207 2.1051598 3.3298266 0.8577225 -1.256616 2.1080477 1.1289357 3.818635 2.6802514 1.8487207 -0.7889228 0.3972921 1.442805 2.6453562 0.37275955 -4.3240733 -1.8683597 2.7064707 -0.10688596 0.5004401 1.9786835 -2.3365521 2.3304894 -5.9431357 -0.17975904 -0.4009154 1.5647116 -3.3344631 2.1791213 1.0083104 3.4313397 -2.9842396 -0.7174899 2.8434293 -2.032903 2.6951458 -1.6568942 -1.8553315 -0.94648254 2.1463084 -0.2920372 -0.8406681 -1.2354398 4.055203 -2.1203754 -1.1619333 1.5838041 -2.3343956 0.49235526 4.7819633 2.7804174 -1.2355375 3.3823943 -1.8128932 -0.2318004 2.9853005 -2.3871121 1.156571 -0.19296527 2.2030098 -4.244677 0.63256735 -1.436895 -0.9470276 2.131754 1.2917694 0.5531881 4.0684175 -3.2482088 0.6356111 1.2461586 1.588598 4.065945 4.8476777 1.6111298 1.0697705 -2.8840806 -2.362606 -0.56903523 -1.7875286 0.6856998 -0.6159437 -0.68657345 4.022045 -0.43753862 0.22031167 0.55867046 1.730929 -0.09070087 7.041199 -0.06482752 3.3750408 -4.848572 -0.9174297 -4.3030453 -2.087188 0.25533968 5.082625 1.6054754 |
6,426,903 | O-valeroylcarnitine is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid. | 0.59886307 1.7508843 1.1345966 -3.5274706 2.0909674 -4.945897 -1.8253034 1.4119872 -3.3901176 1.8445688 4.7276797 -5.0863137 0.94141114 1.9791038 -0.62044615 -3.2461267 -1.2975657 0.40816945 -8.168755 1.4495815 -3.2047458 -5.0396457 0.2895111 -3.910152 -2.3232765 2.9959323 0.023667369 6.399692 -2.1244113 -6.6894703 -0.95218706 -5.2944493 -1.8505138 2.7348993 3.539042 3.9406252 -1.9140309 8.261397 1.1949949 6.124934 -3.2679565 -2.4856718 -1.5644835 -1.6022943 -7.2619767 1.0835255 1.6107512 -0.2132489 0.13514782 1.8129247 5.059687 0.27993515 4.4690914 0.8085698 4.624439 -2.5172637 2.5988626 -0.9317977 -1.8149006 -2.505958 0.38732973 -5.337503 2.632131 4.94113 -0.27161002 2.3590896 1.8270296 -0.49849665 3.1505265 -2.6321094 0.082707345 2.5321763 -4.9350524 2.299302 -1.2516493 0.7540267 -4.612647 1.6950856 0.8443194 3.8856714 -2.5914245 -1.2252394 -1.7429363 3.49591 1.8728482 -1.4479432 1.8803151 2.8324597 4.6302166 -0.7983296 -1.6731627 2.1087172 2.490487 0.3506037 -1.7829962 2.2127495 3.076807 0.5661505 1.8197491 1.1329172 2.4261577 0.049282596 -1.2461808 -1.4216495 -7.0525827 0.8342012 -0.85672563 -3.6584306 1.7592376 6.1289167 -4.479269 -0.68287593 -6.597755 -0.9106069 2.174082 4.43585 0.6856973 2.9033217 2.27726 2.4246435 6.201696 -1.2274189 -2.1055937 -0.7612522 0.7942698 -10.748279 7.212353 8.76587 0.20222083 4.262403 5.643933 -2.981106 -4.0393267 2.413634 3.2301793 1.4697412 1.162066 0.58650047 9.421141 1.4275423 -3.8308644 0.91254485 -0.4373125 2.581232 7.395838 -7.3428273 0.40329564 4.5394344 -3.3889034 0.8834444 1.4687712 -0.02640967 -8.711071 0.9120095 -1.9444748 2.3305092 2.72934 4.7829294 8.675043 -1.3746005 -6.016418 4.2781873 -2.4062853 -5.4889684 3.3708014 -3.3524318 3.0645823 6.0515285 -2.2545383 4.498307 4.081908 6.84139 0.51488936 4.423391 0.000105679035 0.3666239 9.946083 3.5018444 -4.9695525 -7.0853357 3.2756474 0.7358821 -3.8135462 -2.6300454 4.025804 1.1935365 -6.5344768 3.2046309 1.3377156 4.372066 6.2942853 9.251792 0.45917648 -1.7335188 -0.7901515 -0.5892503 1.8468984 4.4774256 1.8257244 0.17504461 -3.9706156 -0.99713594 1.535107 1.4674191 2.0614796 -0.27810788 1.9154592 0.113006294 2.8251503 2.899493 -2.6338055 -0.37874517 0.6087328 -2.462883 -0.31383628 1.0648439 -3.0212803 -0.46049017 4.950335 -0.6158894 -0.9821729 4.358853 -3.5430224 2.3145585 -8.068373 -0.74878466 -2.5287595 1.3973882 -2.193178 1.3719463 4.6464643 3.0631552 -3.341099 -5.1942124 4.284036 1.6363149 6.45506 -1.1353923 -3.781716 -0.12344499 -0.09442024 1.56036 1.7248433 -1.4546466 2.1942928 -0.9401931 -0.24211723 1.439425 -2.1754696 1.2993132 2.9339397 3.4894567 -1.0253831 0.3165698 0.42417163 -0.30945367 4.540313 -1.257592 -1.5704089 -2.921149 3.7109587 -4.221998 0.025155663 -3.2608566 4.819085 2.4462197 0.60455203 -2.831203 4.565191 -1.4322345 -3.0491223 -0.7520026 4.7831283 4.9394193 3.2954445 3.0149727 -0.3380071 -1.7407167 0.6350739 -4.1121087 -2.8985796 -0.24100262 -1.4174243 0.5140148 3.5853052 2.3325782 3.5297163 -2.9588206 1.7028611 -0.809893 7.9468203 3.2505863 4.236451 -3.4759767 1.8494418 -7.384864 -1.4106447 3.344107 3.3768198 3.5658183 |
9,898,272 | (1R,2S,1'R,2'S)-doxacurium chloride is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride. | -7.2457395 8.09049 -0.03297454 -5.5397167 -2.8793433 -14.672932 -20.847776 -9.942385 -1.1091951 4.3407116 28.364391 -26.728481 0.23346184 42.796337 15.9445505 1.4691293 15.581074 3.553458 -30.612963 23.654673 -3.375239 -4.4767866 1.7765659 -20.223812 -9.027083 2.0731149 -9.46761 37.7777 -7.412737 -3.3778129 13.149623 -9.313065 8.830561 16.602554 8.748057 6.975143 -4.69879 14.751909 3.1515741 -8.439148 -3.7014284 9.575041 -7.6753855 -22.003317 9.368935 -28.513838 16.637169 -22.132286 12.301178 14.595401 16.4276 -14.56674 13.360727 11.797243 6.1474996 5.3938265 -8.683226 -3.6082253 -12.785618 -9.3888855 -13.203698 -11.473573 -16.182148 27.845594 9.892917 -14.115056 3.0681903 -4.0962243 8.786577 11.657915 2.2920506 0.029750079 -5.5077524 6.76361 -3.5318933 -7.9471226 -28.284492 37.86119 21.882614 22.009495 -7.757464 -12.708537 -6.552028 3.8127031 8.389932 -5.0381055 -9.238202 -10.6486225 47.739513 -12.170198 -9.859072 -6.0407205 6.823289 0.7990632 5.972085 7.9823303 11.062766 1.2183774 8.1472 0.40183142 8.492706 -24.208323 -19.656286 -8.912048 -4.386663 16.389423 1.0468785 -32.382072 7.826109 18.24248 -12.825264 -1.1344057 -19.942814 -0.82274634 18.533377 -3.7210166 0.827932 1.3780063 6.1017036 8.523211 19.661722 2.697121 -7.057128 -0.54210746 24.026918 -40.100876 29.223028 13.644215 -15.245944 17.510647 12.432423 -3.4710324 -26.751657 13.598184 27.654354 14.96787 5.547065 6.202414 17.234802 18.572964 -22.738537 -0.7394984 -11.767773 4.483126 23.626633 -28.991282 -6.437817 7.8593535 -16.41603 11.657703 12.836513 -4.628791 -33.52924 7.2382965 -9.2827425 15.504281 18.956844 6.5820055 20.938229 -19.11441 -29.012785 3.5088959 -13.708569 -10.354136 24.61463 -11.621537 26.49506 26.596525 -13.14527 1.1837629 16.743902 12.794637 11.46715 1.4773477 5.232404 -6.272339 14.854345 19.337423 -20.902506 -3.8113174 8.454985 7.1294546 -16.063208 -13.620132 17.32809 -8.517594 -16.433332 13.868273 3.6006997 13.075873 5.1264796 4.1925235 9.461254 -2.716568 -9.570627 -3.9195657 6.10331 -5.719917 5.869543 2.0960684 5.1381545 -9.061214 14.153764 13.357721 5.3201413 -3.5395267 -8.148681 4.0626893 3.5071745 15.679145 -15.49898 4.5154004 1.9517068 -11.466887 8.307038 6.3752193 -4.6305003 10.377018 7.0190034 0.7802463 16.982328 -16.926008 -16.833464 4.3068914 -25.801886 -12.313696 19.020208 -5.315158 -1.9587888 -6.7976832 15.198727 26.222015 -2.0893884 -16.15174 2.0520597 11.312711 4.144617 2.1772516 -8.79794 -1.2256192 0.31345472 -11.810806 -4.4052596 -5.5941763 0.88743556 -2.0450666 14.466179 0.17599353 -4.7967386 1.4900916 -5.3453455 14.447452 19.158447 -4.6938405 -7.22897 -1.5803378 6.7545724 -21.384623 2.918402 -13.767354 -7.3546305 -14.060827 -9.9916935 4.91862 -9.370239 -1.7037301 -13.78311 0.99644816 2.540872 9.740838 1.0930934 -17.403639 10.355466 26.012255 28.162523 -6.6875706 7.247444 4.369412 7.899098 -8.606179 -34.509567 -16.67691 -33.828575 14.690193 22.855915 -9.143165 18.605742 -4.8110332 15.506558 -2.7441025 8.112335 3.4410677 29.40353 -9.463162 12.57348 -18.085316 -3.6537535 -5.674285 6.2742357 24.930138 |
307,904 | 1,5-diaminotetrazole is a member of the class of tetrazoles that is 1H-tetrazole substituted by amino groups at positions 1 and 5 respectively. It has a role as a metabolite. It is a member of tetrazoles and an aromatic amine. It derives from a hydride of a 1H-tetrazole. | 0.49103567 2.9004521 -1.8317091 -0.8698703 0.5892319 -1.0038819 -3.6591485 1.3542151 0.04341048 2.051026 2.089214 -3.2280462 0.4209927 2.6738687 0.5200794 -1.4298329 0.89671564 -0.43799305 -3.986723 1.5713025 -0.8971997 0.3883146 -2.4130452 -1.194842 -2.2435596 0.035948917 -1.523768 0.6963378 -0.57581985 -2.4210858 0.36320773 1.7161454 0.9640831 3.0106387 2.2728324 0.33699495 -0.039034504 0.32723665 1.8862981 -1.614656 -0.65465033 0.6086217 -0.08506387 0.7910936 -2.2217371 0.43600976 1.9048526 -1.3854307 -0.13166359 -1.0434613 1.4312484 -0.79813844 0.91861373 0.77880263 -0.16618189 0.58730394 0.35676733 -1.612193 -1.9740686 -1.912271 0.26267236 -1.5158684 0.80710155 2.057919 -2.009287 -0.86211306 -0.616214 1.0051402 -2.1554813 2.7664974 0.22455001 0.3689478 -3.0367758 -1.5954077 -1.2674282 0.89066064 -1.2340522 1.3969867 2.672278 2.2136822 -0.15618835 -0.9619081 1.2983357 2.7648847 -0.7700152 0.6909762 1.1391168 0.9091057 2.2645988 -2.6993082 -2.8879108 -1.5673355 0.16434698 -0.5043479 -1.1839504 0.39035636 0.12458458 -1.4409567 0.083256766 0.70417553 0.8222018 -0.93729323 -0.92635494 0.17813821 1.0144956 -0.2817749 2.1341429 0.7613906 -0.89921296 1.9133505 -0.6240224 0.044986703 -1.9875382 -1.9315407 3.1441367 -1.2503846 0.56045 1.0637469 2.5629401 2.26949 0.75157243 -1.5109627 -3.53916 0.6340955 1.6774195 -0.7511242 4.3515263 1.240951 -0.0041173445 1.3345377 1.7123065 0.09683979 -2.7918265 1.6715275 4.1872144 -0.22140084 0.558848 0.0042464696 2.519543 1.9644626 0.80670244 -0.3836868 0.29025042 1.4827685 1.8393154 -0.40249687 -2.6606722 3.4388936 -3.1308804 0.56546795 2.7425213 -0.037979014 -2.503017 -0.16408381 -1.7099537 -0.4802888 1.3225511 1.5263128 0.8173654 -2.950908 -0.00538275 -1.4889665 -3.7604005 0.502609 0.49229017 -3.6340206 4.6812043 1.560739 1.2466366 0.008943585 -0.40251553 -2.914709 3.5966144 0.03727387 2.1768093 -0.10191372 0.56955796 -0.19800949 1.0520023 1.7897891 0.39225185 -1.5814306 0.85312843 -2.1515965 2.4831305 0.0384266 -0.6125763 1.0245577 0.35683042 -0.34075606 4.938745 -0.59514135 -0.6071594 -1.485385 -0.8266099 0.89054006 -1.5181764 -1.2853434 1.4193822 -0.66389954 2.0662475 -2.171563 0.2791396 0.1068216 0.010888539 1.4169031 0.75923884 -1.8135406 2.673694 0.78358406 0.48646995 3.670477 3.0831232 4.594288 1.9922867 2.9491744 1.2991076 3.1683705 -1.4259655 0.3391584 1.1002922 -7.002033 -1.6446817 0.07540864 -3.8425066 -1.0285892 1.6710179 -4.57275 0.5960251 -1.3850282 -0.784762 2.3723304 0.11302921 -0.60059893 0.28619656 2.3639145 1.2613442 0.37322465 2.459974 0.017653659 0.8882076 -2.9476395 -2.2474937 0.38222632 -1.0631498 -0.9748823 2.4695132 0.39025375 -0.20931146 -0.68319035 1.8862542 0.50706786 2.322482 0.2971252 -0.4480682 1.6467755 1.0387022 -3.1411474 -0.10400987 -2.623903 -0.21070118 -0.49895722 -2.6941726 2.07332 -0.7431089 -0.58125186 -0.1959382 1.8080703 0.8545805 2.0713265 -1.1860932 1.5472604 1.7899506 1.3704469 3.6158276 -2.681357 1.7215887 -1.2430856 -1.4151105 -1.2917149 0.3187811 -1.6109251 0.22822241 0.74383825 0.69429094 -1.5929266 0.66478777 -0.05202351 -0.8617628 -1.8922546 1.8139856 -0.42985377 1.0596583 -0.9656496 0.9769962 -1.9805787 0.8624447 2.504625 -0.9867551 -0.72021186 |
6,602,503 | Alpha-D-Galp-(1->6)-alpha-D-Glcp is a glycosylglucose consisting of alpha-D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-D-glucose and an alpha-D-galactose. | -1.4374859 6.573245 3.9174402 0.4244218 0.8858209 -17.233475 1.5534585 -0.8578303 10.702007 3.0443606 -1.4710854 -5.0317535 -7.988377 6.8271456 3.8830383 -1.3760723 4.33039 -6.55914 -20.563519 9.076386 -4.3029375 -12.541453 -8.776035 -4.339678 -8.220132 2.6491082 1.5448529 4.2589564 1.7237074 -4.840096 1.367829 -0.6607525 3.2377489 7.3009424 14.560017 0.091272965 -3.840092 7.671244 2.1205711 0.08845433 -10.234194 2.5234985 -1.4097989 1.4761301 -2.6171482 0.8399503 -0.3124076 5.1206374 -0.86525583 17.130165 5.4702725 -2.067902 7.735358 -0.13341254 12.233904 0.7751868 -3.2735438 7.3361526 -2.4381716 -1.3316545 3.473248 -6.4349594 0.569746 4.4495955 -4.510977 -0.6451804 2.7096288 3.9366863 -1.8923613 -7.2836633 1.283129 4.121378 -6.485106 3.9771228 1.2933872 -4.8644834 -12.36065 9.740384 -1.8004444 1.3637407 -5.9911942 -6.51747 -3.9001155 1.8533571 3.3445852 -0.9163459 8.311898 2.0483537 5.6208835 -3.3015265 -0.5849832 -1.3800513 -0.1438664 1.7876015 -0.33531216 -3.903972 7.4713297 3.097991 -0.16141176 -2.9865088 7.0086927 -0.2802006 -11.253563 -0.23803946 8.4930725 3.6431854 0.37788272 2.8496912 1.9986479 2.4855456 -5.6357207 4.9028273 4.486587 -2.5732243 11.979339 -8.028173 -3.7825072 3.5845575 8.819235 6.110908 8.100464 1.9373224 -10.350738 -3.3796158 3.7128315 -15.548108 11.785038 6.478712 -10.620242 6.7340317 -0.5926229 3.5804396 -8.466797 11.338957 18.215624 3.8320508 5.391225 -2.3550231 11.625655 10.810101 -6.3723984 0.8350409 3.8618982 2.678613 18.176285 -4.7064443 -7.28324 12.334851 -10.280867 2.1327953 8.70341 2.8027415 -8.077881 2.8117614 -0.60600805 5.7890415 14.796816 7.421427 15.313517 -4.042283 -14.028404 1.5736194 -6.207472 -0.9722417 4.66756 -1.9992158 23.590239 5.584299 -7.0584645 -0.14801425 6.646129 9.03724 6.680348 -2.5363872 -2.1207194 1.9403056 9.805957 9.034957 -1.9922568 0.2594002 -9.099349 1.5498705 -8.710959 -0.35608757 1.3199137 -3.4308257 3.8826811 -7.6151414 1.7395056 -1.7238688 5.902849 4.4769707 1.7484324 5.302132 0.7221008 7.005145 1.1046791 1.3642669 1.4972544 1.16759 0.9607199 -0.8718585 4.4540524 9.887479 4.442588 -0.96285516 -2.5998867 0.072926104 -0.025442723 6.6830163 2.5356472 -1.2734144 -6.864937 -2.8698626 -4.678679 6.709279 -1.8694532 0.87652063 4.476974 -6.3915105 -1.9369222 -2.265652 -0.049320772 7.927948 -2.702282 -8.650939 -8.032917 1.146948 4.5642705 2.1348348 1.1382021 1.674978 2.8899558 2.6329987 -2.9152212 0.38795137 9.899615 -0.0683036 -10.500328 -4.984873 -4.1482663 -2.8804564 -1.9620056 -0.4558124 7.7063007 2.3104453 0.8035198 -5.95472 -1.6236228 -1.8526735 2.5409093 3.0066757 -5.654485 5.097193 6.671944 7.970671 -0.2638049 -12.345539 -6.3951206 3.2048857 -6.69077 -4.462781 2.3695674 0.26406187 1.3505148 -3.4132788 6.7396603 2.9126477 6.6756606 -0.4824998 0.38535154 1.3886657 0.288988 0.17637773 12.398621 13.051079 -0.32364333 -5.665945 5.762554 5.074441 1.5690956 -3.363326 1.101038 -0.8006109 7.9421678 -7.1391478 -5.016153 -4.3313975 9.742974 3.6299512 2.4351676 -4.5761003 14.725154 -0.68930113 3.5771785 -11.207775 -1.2378445 -3.274611 6.4018884 3.5071743 |
92,136,205 | Alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)-[alpha-Neup5Ac-(2->6)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)]-alpha-D-GalpNAc is a branched amino oligosaccharide that is an undecasaccharide derivative in which two N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl pentasaccharide chains are linked (1->3) and (1->6) to an N-acetyl-alpha-D-galactosamine residue at the reducing end. It is an amino oligosaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide. | -15.162187 36.672806 16.762772 -8.926804 -5.7339835 -92.73329 10.203852 -1.1460001 50.522705 21.575054 5.254757 -22.617586 -39.944622 19.472359 20.098724 -9.611306 25.733862 -39.934597 -108.44944 55.00832 -28.894371 -80.0121 -55.63112 -26.789976 -37.62084 12.129961 20.453318 33.616314 5.9308124 -35.28328 14.287125 -18.632412 10.518281 44.720448 74.22927 7.6380672 -24.551235 51.62334 8.514752 3.5190067 -50.03592 26.994205 -1.107589 1.7359728 -18.986586 -1.1305943 -4.815489 35.471516 -14.344919 95.370995 41.099194 -13.579903 47.358067 16.167612 69.71025 3.3765552 -12.162357 54.537563 -16.776592 -13.325373 28.86392 -36.797424 11.020977 35.56576 -34.567654 0.3732175 31.166471 16.115633 0.39908904 -31.700653 4.650559 22.655563 -58.683197 16.420906 -2.2512417 -26.933365 -79.88625 50.123367 2.074302 16.18851 -52.917557 -37.975758 -25.49676 17.92148 31.681417 -20.453947 40.081455 15.565947 45.420933 -11.524535 -6.4317474 -0.9899143 -0.74602735 26.154488 -11.566282 -8.931612 43.108414 8.678916 -6.794053 -19.359646 49.768337 -6.2363296 -67.32671 -10.362434 37.825813 12.806751 -16.131006 5.670732 6.187406 33.033085 -36.181374 22.049706 8.453992 -6.144097 70.02725 -43.85769 -21.277264 30.363253 48.82898 38.88613 37.32492 17.52642 -53.259586 -18.084318 38.855885 -87.52765 77.47922 47.692112 -55.40948 41.053646 2.337341 28.658642 -71.95354 80.66378 101.442276 13.834409 17.32465 -14.761343 88.85262 63.314568 -34.4756 -5.087082 12.39397 27.588598 102.54492 -51.695316 -34.308155 79.049866 -54.325203 7.5931554 30.22173 23.990734 -52.682877 21.960865 9.45884 24.560474 88.24087 51.91654 94.59069 -22.400078 -89.884056 -1.8170899 -46.694443 -4.674883 24.242558 -15.4687195 128.05493 36.521893 -58.601135 3.1024282 36.179962 52.036293 44.08792 -11.420791 -18.029818 2.0361576 78.21545 72.067924 -20.155106 -15.19835 -45.929955 5.471439 -50.72575 10.478998 9.454511 -9.51714 6.839267 -30.959024 21.897718 -0.36445588 37.840797 27.916744 17.031713 24.057869 7.758957 34.308056 18.242908 7.5874887 13.687893 9.5297575 -2.2036831 -4.658882 27.064083 62.87214 25.443977 -6.2872167 -1.9041424 -1.071315 0.22743478 35.501137 16.288551 -13.09557 -31.921314 -14.657095 -16.891834 40.794514 -17.038805 -4.91252 28.737696 -21.277664 -5.9030433 5.8033442 -11.287617 49.299885 -30.614775 -39.197937 -44.912815 25.69036 11.017269 32.247196 0.1461479 13.956186 6.681093 0.76820326 -2.58719 5.005438 45.413883 -1.6987615 -69.835236 -36.90606 -7.341469 -0.8996687 -1.8630009 -15.656503 40.311096 5.098721 4.4079924 -31.334467 -17.995932 -6.754008 23.535448 17.45234 -26.327526 29.341082 23.614687 34.80319 5.3560247 -64.32118 -26.185112 16.163082 -28.980276 -33.893284 10.785204 -7.614094 10.237217 -17.730186 33.19785 28.370634 52.776066 -19.136658 7.212723 5.112371 3.661789 8.026982 71.789185 64.668846 -13.2851095 -32.14958 32.450928 31.066338 -4.0773683 -5.5332165 14.727466 5.15301 47.860256 -41.933002 -27.984486 -12.337881 56.81189 12.161139 36.104027 -39.038704 87.826904 -14.590845 16.08196 -81.05812 -16.742085 -18.527304 43.50284 24.147587 |
51,351,701 | N-carboxy-L-methionine(2-) is an N-acyl-L-alpha-amino acid anion derived from N-carboxy-L-methionine(2-) by removal of a proton from each of the carboxy groups. Major species at pH 7.3. It is a dicarboxylic acid dianion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-carboxy-L-methionine. | 0.40378803 1.4787316 2.0182226 -3.61563 -0.43492627 -5.144874 -0.6287392 1.274698 -2.1256633 1.93114 2.5741942 -2.954627 0.39792776 -0.88907313 -0.48364818 -2.3768785 -0.9681598 -1.605025 -2.5484254 1.9041425 -4.974164 -3.6704113 -3.4611545 -5.0104074 -1.7398443 2.7878542 2.323131 3.282623 -2.0772078 -4.7451653 -2.074816 -3.6620696 -0.06731067 3.992429 2.8051355 1.4642154 -2.6315546 3.161309 0.6862003 6.180904 -1.2986354 -1.7443027 1.011604 1.9184928 -3.464886 0.17215985 0.81262994 0.48818487 -1.8348008 1.9607807 4.220764 -0.20868343 1.9674034 3.520482 4.324868 -0.74567866 2.8064256 0.53666973 -1.1259568 -0.4028827 -0.4434457 -2.0610151 1.7413726 2.834161 -2.4011548 1.7485607 1.6010084 0.80326754 -0.34066144 -0.6250705 1.4041706 2.3857408 -4.0850797 -0.9733151 -3.2328749 -0.93335843 -3.0157406 -2.2432754 -1.0389565 0.8129122 -4.108383 -2.2627425 -2.0457158 2.0559912 1.8684181 -2.0548964 -1.6431186 3.2767835 0.15468784 1.4825184 -0.8914355 2.2196555 -0.7200762 2.4167576 -1.6484061 0.2864209 0.40720525 -1.4958113 -1.3060036 0.93537563 1.1254587 1.2345127 -1.2772198 -1.4762752 -1.6563588 -1.4357407 -0.7842851 -0.49089128 -0.24637066 3.911517 -2.538238 -1.7996634 -2.9222531 0.8966054 0.5155622 -1.704972 1.4781457 0.5374349 2.8064075 2.2161107 2.613476 -0.24606276 -1.4600588 -1.2173642 1.5224663 -3.0777564 5.3480363 4.234071 -0.531952 0.7877037 4.207917 0.23027802 -3.127806 3.9401393 1.431212 0.43694556 -0.3625112 -0.74028975 5.811389 0.13861932 -0.13623458 -1.1656982 0.9467019 4.490487 5.144677 -3.133004 0.13362123 2.9185283 -1.6303531 0.5353509 -0.4681145 0.69891834 -2.2521527 -0.22218898 0.010327712 -1.2963439 2.0828946 1.1204442 3.2488878 -0.97391313 -6.2459674 1.5518353 -1.2812196 -3.9883752 1.0588301 -4.488118 3.5306926 3.119483 -3.5601885 1.5671748 -0.76679647 2.1557367 -0.13700217 1.0867251 0.87255883 -2.3345425 4.896579 4.5140715 -2.3908117 -6.196832 4.225328 -0.5211957 -1.690964 1.7343572 1.7112678 0.48930645 -3.0018718 0.11044118 2.1660972 3.4287403 4.4337306 4.04669 0.5671728 -1.6491468 -3.407788 0.9158668 0.68880224 1.1183221 1.4455413 -1.9385525 -3.7329764 -2.136536 1.2128862 3.978605 -1.8438188 -1.3595582 2.81887 1.5448953 2.4614494 2.002112 -1.7856112 -0.33386907 0.058391295 -0.6120935 3.155705 1.3631896 -4.5941176 -0.9716853 1.5596673 0.92306405 0.3324806 1.4983835 -2.832485 1.8172529 -6.261778 -0.34615558 0.3208629 0.1230033 -3.1275527 1.5744224 0.28827465 1.7535808 -3.8709674 -1.6010276 1.6606455 0.6396357 3.0632896 -0.87580425 0.23318943 1.4267378 3.654009 0.58218753 -0.053956807 -1.8123776 1.6208415 -2.401575 1.8191843 0.22373076 -2.2923088 0.67116773 3.8487 1.3596976 -0.5704635 2.2378879 -1.4680539 -0.08095585 4.361802 -3.4384267 0.7068708 -1.2698169 2.775151 -2.4339375 -1.5880998 -1.7811767 0.43866953 1.604598 2.028477 1.3553702 4.9159594 -1.4940641 -0.7877456 0.06903738 4.8050413 5.089774 4.0385365 -1.1491807 1.6648185 -0.54234356 -1.9085364 -1.9748192 -2.2901087 -1.0960953 -1.8939979 0.62686336 3.5340965 0.5698944 0.8664632 -0.046125885 1.4821684 -0.103039965 7.846529 1.0819771 2.6329026 -2.3724577 -0.59779054 -3.0468614 -0.74998623 0.32562643 3.8007798 0.14712314 |
9,840,292 | 4-O-beta-D-glucosyl-trans-4-coumaric acid is a 4-O-beta-D-glucosyl-4-coumaric acid in which the double bond has trans-configuration. It has a role as a plant metabolite. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-4-coumarate. | -0.6089025 6.539892 1.8288991 -2.5657945 0.5118572 -13.79683 -3.1848798 1.5208063 2.2901258 3.1643124 5.1229944 -6.579393 -2.0436752 6.259971 4.398346 -1.9461113 3.7749918 -3.1200776 -15.6107025 7.9303126 -4.7390604 -7.9044166 -4.2586756 -7.892863 -4.932355 0.7716233 2.2061858 7.8506927 -1.3601573 -4.9525075 0.23837587 -0.78310674 3.1264822 5.395456 9.2040615 2.7171416 0.054932527 5.6322603 1.9024981 0.89907724 -6.0286746 2.761223 -0.41153592 -1.9106054 -1.4733235 -0.20182258 2.6141179 1.0998659 -1.0538833 9.047034 6.4078307 -0.036876738 3.7127588 1.2819506 5.0702477 -0.19424793 -3.854219 2.9059339 -1.6767584 -1.1910055 0.78184617 -2.5013509 -0.70710886 3.0857685 -3.2367942 1.3403912 1.1452816 1.6275802 -0.10829756 -4.427819 2.0799048 3.2201893 -5.1251965 2.5200315 -1.3841313 -4.365182 -10.763976 8.816535 2.680043 4.853507 -2.1871037 -5.5403895 -1.8663625 1.4043508 1.4489455 -2.041368 1.1298304 0.008957483 6.1187696 -3.4501941 -0.6445912 -3.9072156 0.73605937 1.9906272 0.1641792 -3.2179253 3.9201033 0.3022717 -4.402201 -0.97214943 3.722702 -2.1029034 -8.122632 -1.1803107 5.071392 3.5415182 -0.398597 -1.530533 2.2065125 2.2112992 -3.5340486 0.5347402 -1.1320118 -4.1853647 9.346469 -5.9042377 -1.065475 4.8632503 5.33326 6.4727235 5.906336 0.15703538 -5.8612614 -3.0001318 6.079562 -11.717649 8.631277 6.881663 -6.9748077 3.5775697 0.83411115 1.3756782 -8.725031 6.1667056 11.898888 4.259171 1.6399474 -4.827669 8.379886 8.386004 -3.5970192 1.3516512 2.259031 3.2432685 14.381803 -8.212753 -5.5729313 7.7940884 -7.0824347 1.8034375 7.575015 -1.1919124 -9.069895 2.428966 -0.37131524 3.2542899 8.225324 4.2369585 10.154907 -5.764361 -8.870098 1.0309209 -3.0687692 -2.161771 6.280617 -1.6868334 16.6037 6.3663135 -5.5180283 -1.3963004 3.0865574 6.198564 5.8887563 -1.137788 -0.64180136 -0.09183345 8.370533 4.1290855 -4.006242 -0.055324078 -1.128438 -0.88409424 -9.165076 -1.3023233 2.3779473 -1.5526428 -2.5516634 -3.7805052 -0.8096117 -1.0583462 7.4321833 2.0561457 2.1046653 2.293959 -1.2445008 4.0342884 5.0406737 0.22612235 1.5525236 0.59676826 0.7981081 -3.5272663 3.2104247 6.604449 2.2958195 -0.8577272 -0.9705037 -1.7823952 3.7469227 3.5762234 -0.12491755 2.3953896 -1.2214226 -2.0861936 1.4890776 3.5604448 -2.115003 -0.32354736 2.8237574 -4.96541 0.16003121 -2.8264546 -5.4957104 3.6241283 -4.5086255 -2.5914645 -2.2211473 1.5347415 2.9619257 1.043964 1.78829 6.054918 1.8612802 -0.6506174 -3.6610646 -1.4841046 3.6712883 -0.81074035 -7.4027605 -3.4624398 -2.3399153 -3.191245 -1.4452716 -0.5143791 3.6278982 0.5938078 0.45675433 -2.6625319 -3.5895576 0.7524422 2.6350393 4.6015525 -2.154304 2.1030755 1.2775334 2.9975953 3.0252259 -8.066051 -3.2333095 -1.908081 -3.813405 -5.148099 -1.8915892 0.34919202 -3.2114394 -1.2225444 4.6876507 1.4374638 4.0393357 0.1110795 0.7444589 -0.7871559 0.8536555 4.5633674 9.217551 6.1953163 0.829064 -0.051186472 3.0032263 2.044905 -4.023357 -3.3206491 -0.96742034 2.8055093 4.89586 -4.4932256 -0.07853999 -2.7332234 7.4110665 3.2018225 2.1304774 -1.7659218 9.890217 -1.3378859 2.491821 -7.733262 0.30003583 -1.4904592 5.1913233 4.570321 |
52,922,058 | N-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-L-glutamic acid is an N-(long-chain-fatty-acyl)-L-glutamic acid in which the acyl group is specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has a role as a marine metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. | 3.2892628 10.862008 1.1482298 -8.928039 -3.3354816 -8.523993 -6.933906 1.7717663 -13.728825 9.029297 16.519382 -8.911121 6.0607634 1.1815157 2.2901654 -5.4586296 7.4673777 6.830986 -15.118285 5.096251 -1.6517651 -3.4023736 0.36147568 -11.531517 -6.9921837 6.519542 4.303672 13.408482 -6.6105385 -9.668712 -0.7255075 -8.232465 -3.9736078 7.293293 16.712261 10.886219 0.27695677 11.635837 1.053381 10.1364975 2.0609493 -10.544512 -3.0124123 -1.9253886 -12.923661 4.3186517 -0.1134595 3.2006829 -5.519781 7.0383725 11.595849 8.2495165 9.057223 9.186819 4.9436426 -5.670075 -1.8113977 2.3869312 0.9553991 -5.7908792 1.2201396 -12.092402 0.95356923 15.356138 0.3862027 3.265028 4.913881 0.9670593 6.4967275 -12.583656 6.8285694 -0.47414353 -6.440666 1.0444766 -2.3173928 3.5054803 -5.3387423 9.548436 5.602928 4.6455145 -6.4461145 -0.8433207 2.599282 15.298679 4.790633 -2.4393911 -4.0816674 0.73540944 13.022605 -10.121793 2.540529 3.5904684 9.923968 -1.0161918 -3.3263998 -0.6608976 -0.89427465 0.46920395 -0.7568993 4.3041883 4.91946 1.4045224 -8.242594 -3.209537 -9.288452 6.0605383 -3.2502692 1.0972121 4.9778814 10.124382 -7.353849 -0.36941206 -15.025487 -5.96877 -2.4116073 2.5111551 -9.351441 11.974846 7.6821737 12.213139 16.64144 -0.22649676 4.7187977 0.3737896 13.183294 -23.146235 14.340275 19.392998 -8.067843 13.661295 13.646675 -8.40923 -7.1005797 4.7110105 11.626987 -5.7345715 3.1010182 -0.9827934 17.958033 5.4363346 -2.602374 -0.62083435 5.2832427 7.8013825 12.581871 -20.784348 -5.333641 12.519992 -10.404421 -1.2578473 -1.0966575 -3.8816588 -14.104054 3.4281816 -2.6415138 1.5838823 2.1937597 10.6165 18.901314 -5.2330823 -16.51118 7.694449 -1.9583921 -6.8974586 11.64805 -1.2673182 5.620448 13.541932 -5.9274087 6.118589 -0.9186898 8.888396 0.7386055 5.7027774 0.21674058 2.3320947 17.475948 6.117647 -10.4486265 -7.795205 2.7863936 1.9756616 -7.3332 2.000021 11.192788 3.8384418 -6.4852076 -1.883785 5.7555017 9.58943 5.190917 13.849268 3.0928335 -4.0244436 2.670117 7.5953856 9.732776 5.9796114 7.826076 2.3971846 -1.6584581 2.123608 2.9619546 1.3729093 3.361892 -7.0297527 3.0545683 -5.5515456 5.3590527 -1.8070138 -3.8445325 4.629174 9.586725 -11.88001 7.9534373 -4.213811 -0.5559136 -10.625457 8.418362 -4.9444265 -4.9827266 14.219587 -10.02662 5.63019 -21.484463 7.19653 -10.929098 -0.26899263 -7.8286877 7.074538 7.275229 1.979537 -3.7776573 -8.050034 4.3566327 1.8286203 13.138878 -3.5380177 -11.318908 -7.7827983 -2.3178046 -1.0549518 0.9284523 -2.498989 -0.56574804 3.1152587 -3.358821 0.37471595 -6.8384676 15.763084 14.209936 3.6135943 -2.5366702 3.3393195 4.6244106 -7.4270015 15.428125 -2.6557145 -10.596127 -8.084365 6.620196 -8.11591 -6.016992 -4.58978 2.024516 2.747297 10.613639 -3.9475043 12.201489 -4.947181 -7.3211374 -1.2801127 1.6461948 5.326985 -1.1136858 14.952 -1.7216253 3.4671733 7.8331137 -6.4182386 -11.097382 9.945849 -2.4359643 3.9083436 10.20315 9.877992 1.9314061 -6.267166 9.576214 8.634728 8.83598 -0.15991366 7.6196475 -2.4374537 4.1908174 -2.5549564 3.3090901 0.93392515 3.0304098 2.3696904 |
24,796,778 | Decylsulfamate is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a decylsulfamic acid. | 0.8310073 1.1321566 0.73990613 -3.4931576 2.7022452 -3.713258 -1.9996533 4.2329264 -3.3037937 2.9064677 5.328348 -5.234732 -0.23481825 -1.5731065 0.7747747 -4.154421 -2.175897 1.6152542 -6.222264 0.4727811 -5.71571 -2.8315785 -0.0013685524 -7.2459984 -0.6544136 3.283173 0.99604994 3.748118 -5.1841846 -3.1469767 -0.6283928 -3.1238322 -1.2493714 4.6971235 2.7036688 4.019021 -3.2240713 7.8823752 -1.7831863 3.2133572 -1.5956355 -5.082144 0.5952401 0.70964336 -5.9427 0.10366866 0.91105175 0.40782624 -1.5611706 5.004113 3.628514 2.9180174 4.389441 4.03013 1.2844443 -2.5614562 0.2590833 -0.062079594 -0.5417709 -2.4915285 0.7000536 -4.43243 1.0773549 4.425051 1.5579088 0.3611103 0.45794272 -0.1232363 1.4524351 -0.85758054 0.418881 -2.760313 -2.1273193 2.62823 -1.6184752 -1.2219481 -1.6199708 3.8610094 2.6179626 2.104321 -2.8246202 -2.0599597 -1.2916472 4.3420315 0.961147 -0.50197417 -0.5082017 2.3023536 7.084264 -2.26081 1.5670332 3.4401708 0.46696144 0.5560287 0.36516613 -0.006977111 3.514312 -1.4048146 2.2301705 5.2856717 0.075722456 3.3361485 -3.6802957 1.4954354 -3.743246 2.3851922 0.00555633 -0.43881541 2.2257679 5.033363 -6.808841 2.8635893 -2.9749098 -1.8195817 1.5299163 0.25705394 -0.14562799 2.2501116 1.4670022 7.5535293 7.564488 1.3042488 -4.6315327 -2.5601285 2.855217 -6.681885 5.050101 3.6224406 1.3146569 4.3167706 6.551454 -4.2772675 -1.6407003 3.6366313 2.6164153 -1.8215549 4.3598747 -0.09221326 6.4901276 0.9271711 -4.291088 0.06468253 0.19535565 1.9634048 7.257218 -6.242192 -3.8429313 6.7797484 -3.6173666 0.16240396 3.0569777 -1.5883093 -0.8858949 0.38804382 -2.9229755 1.1807985 3.54423 3.6470175 7.008824 -0.09299232 -4.631634 0.46849355 -5.074026 -2.233389 5.1316285 -0.70569783 2.958284 4.352546 -4.197554 2.6753309 3.6232555 4.995806 0.10678517 0.4662634 -1.1849538 0.24345906 8.200802 4.972574 -6.41609 -7.442691 0.8150824 3.3585892 -2.6635587 1.310301 3.8908913 3.6537364 -0.043228425 0.65182245 3.1251545 4.5628295 2.1660242 7.5794563 -0.4904771 1.3036735 -1.3822346 -0.7518377 1.8637365 3.6656 1.9062953 0.21023364 -4.2345634 -4.31282 3.7530022 4.508638 0.54547924 -2.4386706 0.3115642 0.8462302 0.67158276 2.5041583 -4.320388 -0.37323278 2.032503 -4.000637 1.0291517 -0.2899406 -3.2742825 -2.159527 1.8051789 -2.0228832 -2.7006798 2.6468961 -4.2971544 2.84743 -7.952849 -0.7551186 -1.92593 0.9754645 -2.015788 3.6986804 -1.0839345 2.641396 -3.0210495 -1.1694924 0.583022 0.7241742 6.1951585 0.4457344 -2.4493423 0.41214514 0.39849362 -2.047179 1.5095913 -1.1964493 1.2230512 2.6745982 4.4964542 -2.3060524 -2.595254 3.210956 2.9300911 0.6000639 0.66542345 0.868803 -1.7093415 -2.1162896 3.1163828 -4.0668106 -2.7516809 -2.9710548 2.1778402 -3.3021922 0.17691073 -1.4587513 2.8245752 -1.3742604 0.5782218 -1.5012897 4.412654 0.5144763 -1.421097 -2.9663785 1.5844291 3.8594728 2.3447618 3.8627317 -1.0534698 -2.5393453 5.33324 -2.5227287 -3.723892 -1.6794847 -2.4211137 0.48344278 7.897174 0.22471187 2.949078 -0.6046714 5.0285945 3.0374706 7.463721 -0.024768695 4.240935 -0.3463314 1.4367888 -4.7502146 1.8010402 0.4250716 3.5340827 2.9968612 |
194,197 | (+)-bornyl diphosphate is a monoterpenyl phosphate that is the O-diphospho derivative of (+)-borneol. It is a bornane monoterpenoid and a monoterpenyl phosphate. It derives from a (+)-borneol. It is a conjugate acid of a (+)-bornyl diphosphate(3-). It is an enantiomer of a (-)-bornyl diphosphate. | 4.7047005 6.4637966 -0.52919126 0.12979743 -0.6987546 -6.019789 1.4742389 3.7407794 4.4786725 5.0711308 6.8955803 -4.0364275 -2.6000574 6.7203 1.7178018 -0.54805505 7.7495646 -0.94668394 -9.400071 5.928503 -4.664574 -8.539219 -7.4395094 0.5660211 -6.987445 0.9889024 -0.57778704 9.001564 -1.5745265 -4.1971126 -0.035918802 2.8952947 -0.7059416 4.1892276 8.583021 0.33390635 0.7645122 4.5768547 -3.2935762 -2.7886755 -4.9260426 4.4704566 3.7405844 -4.9876547 -5.395144 0.43346804 2.0448234 -1.1708627 -0.13339454 1.2269132 6.421929 -4.764901 4.222264 1.5742748 5.013813 2.653565 -1.7574342 2.9619393 -4.870217 -3.5363047 4.8512726 -4.238226 2.1325214 11.466796 -2.749139 -1.277404 1.7630813 1.8078711 3.3755445 -1.3346761 -2.9905984 2.2894611 -9.667323 2.555999 3.5014043 -0.5672041 -4.905098 6.271564 2.145754 2.8171608 -1.257582 -1.5751592 -1.2841163 3.4067228 -1.6278334 -2.7591407 5.1992974 -1.7714515 7.9656115 -3.4416208 1.5071238 -1.0671195 -0.13759314 0.13227838 -3.0698166 3.145982 4.754113 -0.1252459 1.3339139 -1.9817256 4.4341717 -2.071272 -5.339996 -0.47785097 1.7693527 1.782598 -2.758233 -5.0914526 0.22966081 8.073752 -8.011177 0.9535831 0.91469765 -0.71325207 6.2704754 -2.6992683 -1.0803244 -2.3271835 4.182007 4.6945877 4.140378 3.035108 -9.0136385 0.8288203 5.0437274 -8.513342 9.05005 3.498831 -2.2079957 7.532134 2.2877076 2.3169875 -7.1188946 4.788864 8.726881 0.9729321 7.2212477 1.994069 8.173453 6.7379646 -1.9796586 -0.23345372 -1.0094641 3.2770042 5.5524063 -6.1562786 -4.6190763 8.532697 -6.09247 0.6540419 1.8739283 0.057892233 -8.440446 -0.089900866 1.4771774 1.662167 5.594137 6.90436 7.450025 -3.7033339 -3.7914038 1.6208789 -8.8326435 -1.0750405 -4.7473245 -1.714072 10.631416 2.4602637 -7.0599575 -2.9484563 4.634554 6.5273657 2.1658714 -0.5100771 -2.8604136 -2.81254 5.001504 4.967359 2.2062707 2.2427328 -3.8944445 2.1516747 -4.3521824 -0.6625235 4.1641493 0.75792897 -0.8589428 -0.96206105 0.9475924 -0.8058619 4.8564873 5.5326104 3.4351225 -4.663364 1.9846153 2.6988657 4.9245796 -1.1987402 -2.5303946 1.2114984 -1.9858261 0.13162826 5.81632 6.407446 4.3746796 4.136174 2.0863922 0.7127883 3.7155435 6.7133393 1.2347101 -0.56513304 -4.7884808 -2.6766536 0.30438894 1.0267764 0.12348306 0.9955672 4.2546873 1.4030944 -1.1536299 -4.1536913 -2.1745162 1.9396982 -0.6775278 -6.843051 -2.8524268 1.6102916 0.7798315 2.4719152 0.63943744 3.0982964 -0.0642807 -0.43923843 -1.3371841 0.5684804 4.784834 -2.4464507 -3.2675033 -6.0887785 -1.3691807 1.7317281 -1.6836584 0.27467415 0.32659027 -2.2910058 -2.5818286 1.1959791 -0.095334575 -4.0117717 0.91930735 0.33045912 -0.5094306 -0.16293184 0.75439763 5.4511366 0.49052525 -5.6108556 0.24043465 1.6483936 -3.71642 0.45313588 -2.7038937 -0.7267573 0.7441343 -3.9934509 2.273564 -1.9527726 2.4040654 -3.1168232 0.30617124 1.1047307 1.5274493 -1.2749312 6.919668 2.632425 -2.281182 -4.762114 -1.6315045 -1.6878542 -0.902857 -4.665407 -3.0519147 0.052515373 0.3447767 -6.5473933 -3.5910106 -1.4972285 4.575981 0.58673954 2.8297522 -4.564442 7.1352024 0.19464348 -2.2135427 -6.884263 -2.035424 1.2977408 3.0163472 4.541321 |
5,259,869 | Hydrogensquarate is a carbon oxoanion which is a monoanion obtained by the deprotonation of one of the hydroxy groups of squaric acid. It is a conjugate base of a squaric acid. It is a conjugate acid of a squarate. | -0.33612055 1.2719086 -1.7769561 -0.804425 -1.7831608 -2.8260534 -0.8019086 1.4831467 2.080699 -0.12879659 2.5384667 -3.3111725 -1.0223229 3.686592 0.87046194 0.14818898 2.6749036 -0.22160256 -4.753121 0.6010705 -1.6514881 -3.832892 -0.4062215 -1.1257365 0.37794718 -1.262177 0.32883802 2.7944613 -0.7587117 -1.1652397 -0.35428593 -0.51606315 1.9991262 1.279925 1.1998277 1.898908 -0.78305924 0.59887147 0.22337581 0.052742362 0.25914285 -0.14892168 -0.9450902 -3.4194198 0.7483542 0.48061702 1.8409644 -0.9396961 0.54656947 1.2407253 2.2698693 0.3807447 0.91705436 2.951908 -0.6426575 0.57659805 -1.6977051 -2.183258 -1.1596578 -0.9515031 -0.2669969 -0.3009976 -1.0005491 -0.6729231 -1.119627 0.5466855 2.1290143 2.5441968 -0.87521356 2.3491576 1.3895284 -1.6969744 -0.34991333 -0.30274296 -0.8550714 -2.7035384 -1.336429 3.0579088 3.8951864 2.7051911 -0.62960684 -3.3991237 -0.5825053 0.3850223 0.8339073 -0.3281809 -0.6220361 0.14422195 2.8267202 -2.1247282 -0.90349305 -1.3549008 -0.44791222 -0.8310051 -0.535685 1.0351126 2.043244 -0.7239944 -1.4343079 0.24325258 -0.115624875 -2.9957595 -3.5212913 -0.9377637 2.168783 -0.2922184 0.69966364 -0.25576282 0.53198683 -0.91182977 -1.7646462 -0.08433674 -0.33539864 0.2396114 2.2345595 -0.94407237 -0.4145885 -1.2768443 2.1262329 3.0177715 1.8726175 -0.55794245 -2.499939 -1.5707977 2.2360656 -1.4093015 2.4753635 1.5106525 -1.6602716 1.0115335 1.8747544 0.3560749 -3.140525 0.81563616 5.2082076 2.2125096 1.1479636 -1.2911417 1.5685858 3.824803 -0.30463338 -1.5731459 -2.2123013 3.0546603 3.1775575 -1.3212819 -1.1674366 1.2270745 -0.9404719 -1.3023167 2.6327636 -0.41279465 -6.0293036 0.2734207 -1.6869688 0.21797383 3.218333 0.22381382 -0.23640871 -2.0746057 -1.4478627 0.8514557 -1.3019167 -1.3700073 3.6294987 -3.0066302 4.156164 1.7130623 -1.5941796 -2.109649 0.36302483 1.3068624 2.5998037 -1.7005967 -0.5885674 0.16527283 1.6157427 0.30417353 -0.3246343 1.6037413 0.46603936 -1.434387 -3.4693007 -1.3961278 0.16944323 -1.4835858 -1.539401 2.409451 0.4582522 -0.33528745 1.3762224 1.2353486 1.0937827 1.1224346 -2.6010349 -0.12787688 1.5716131 -1.2165971 -1.5882586 -0.64004153 -0.76504797 -3.511343 0.69750375 2.0040665 -0.2806035 0.5198381 0.83017546 -1.3253639 1.8557048 0.49533796 -0.7830601 2.3365088 0.44196942 0.8184717 1.7072762 -0.46911108 -0.14068986 1.6421607 -0.69909203 -0.93490374 -0.11736587 -1.9213376 -2.012913 0.66037345 -1.5931896 -0.9409406 3.6276808 -1.8315643 0.8633112 -3.0928113 1.1632226 2.171891 0.8183171 0.061605264 -1.8862245 -0.74317145 -0.99530137 -0.66831434 1.0112672 -1.060128 0.06318058 -3.3934054 -2.7674327 0.29194537 1.6191378 -0.72570634 2.1216455 0.9739915 -0.53474194 0.2723959 0.888972 1.2846215 0.91738224 0.27779686 -2.149883 -0.8807826 1.8138095 -2.925381 1.5963818 -1.6653256 0.1277921 -3.3721101 -0.87157524 2.0550358 -2.0973456 0.76087356 0.54071987 0.7656486 0.10195115 0.91573757 3.309948 -0.48124537 0.6352148 4.315518 2.9243414 0.7257154 2.3871188 0.6936868 0.36318666 -1.4647235 -3.8186576 -1.9119269 -2.4095817 1.5778964 2.062778 -2.6776552 0.40284425 0.25601894 2.2639894 1.7008185 0.7791456 0.2061912 3.1768255 -1.0267078 1.1940743 -2.7567925 1.6910775 0.17578977 1.2366942 1.2534255 |
56,927,940 | 2beta-hydroxy-ent-isokaurene is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2. | 7.340551 4.3638678 -0.9494401 -3.1129732 -4.334209 -1.4203367 -3.224451 -0.94783276 1.9152429 6.9114256 7.913411 -5.4859934 -2.4628878 10.826984 2.972507 0.8695768 12.851975 -2.941982 -7.163553 5.3527365 -2.0512872 -9.565861 -6.8237185 0.9542069 -5.8454146 2.424046 0.80927336 11.272779 -0.015507583 -5.182626 2.5200846 1.7501059 -1.7598914 6.7669606 9.48372 -0.43221942 -1.4085791 4.306412 -3.913914 -0.8656895 -6.0611935 4.3560314 12.555647 -1.8308272 -1.4345698 -0.55810124 1.4450625 -0.83596176 -2.9330952 4.293959 5.723905 -5.3940005 3.9146798 0.6050603 1.6574037 8.041298 -0.7189757 7.402353 -2.0451777 -0.78782 7.984454 -5.3211737 -3.7427151 10.909429 -4.1927996 -3.885022 1.4242169 3.934219 0.43247724 -4.1125903 -4.7810574 0.34985852 -6.2916217 -1.9523765 4.310738 -3.243144 0.04955607 8.214084 4.719696 4.370752 -2.7227855 -1.1802013 -0.67703414 7.5164456 2.5709634 -4.1658316 2.6090837 -6.7769 8.209762 -3.2983446 4.054022 -0.6729217 -3.9249928 2.0129852 -1.2049979 5.1111145 0.33266762 2.951858 -5.91194 -3.0130658 2.0529158 -9.048631 -6.215577 1.7076422 6.7766438 4.9235096 -5.7132673 -7.1995034 -3.830724 7.5997014 -6.6763563 5.146389 4.2372622 -1.3386383 7.054031 -6.0327163 0.42398733 -1.4350357 5.5051775 7.149123 1.7368405 3.108271 -2.1038082 -1.1228728 8.178494 -8.732627 6.410171 1.5389572 -2.9892838 6.5005493 1.1702206 1.5331875 -9.654168 2.3875923 7.6449127 2.7563384 4.072065 2.2828658 7.6272116 8.016179 -4.654101 -0.39283252 -0.19375941 3.2133582 1.6821218 -4.5304985 -7.20482 5.6783514 -3.6429954 0.42894036 -4.762198 -0.12624083 -6.0931425 2.460155 5.072204 -2.4229314 4.010671 4.3736396 4.9967785 -4.700695 -4.4162807 0.7296941 -4.8114986 -0.84550726 -8.911177 -0.1305343 7.9046445 2.36277 -5.978287 -4.9839396 -0.6332012 4.425846 1.3283813 -0.4200443 -3.3818877 -2.2941067 -1.8497958 6.440973 -0.21873292 2.9244983 -3.367848 3.9386024 -5.1431684 0.7867799 3.0041473 -0.6093668 -4.6624937 0.6600092 1.8866696 1.1368147 6.2182674 3.706006 3.2168515 -5.3770485 3.3474736 1.5579166 4.8969617 -2.2158813 2.28771 3.3903418 4.080954 2.2447863 3.2333605 6.3391 2.5080428 3.7115014 4.0255013 -1.0447108 3.2942166 5.833401 0.8654222 0.6224351 -4.6165915 -4.625427 3.273482 1.7201645 0.32463068 -2.8176174 -0.6134684 1.3109341 4.916972 -5.429504 -3.562971 -0.0052947477 -0.7565452 -6.824017 -1.9991405 1.077951 1.2527727 5.4681787 -1.1360507 1.2450397 4.349116 -3.2058406 1.1087506 2.3095875 2.2169292 -0.26601556 -1.8222158 -9.3624735 -4.070019 -0.18518615 -4.229103 2.1758506 -6.4591174 -1.7974489 -0.34810275 4.9732356 -3.6736178 -4.508852 1.2560744 1.3194664 -1.650157 1.6264956 0.74515176 8.016398 4.8484874 -3.5652523 1.23766 -1.219936 -7.972499 1.3369159 -5.9660115 -0.9012696 -5.3646736 -3.8958108 2.9720194 -0.5714399 4.3697357 -0.79964924 0.5204824 -1.5377934 -3.6466336 7.383815 5.1117435 -2.4342809 -1.4126898 1.6711993 -1.6182185 -4.944829 -8.619787 -3.544207 -0.7099226 1.2765019 -0.53077406 -6.162177 -9.305569 -0.10856992 7.9941993 2.9705079 3.135179 -3.4420798 11.574844 3.2034016 -3.7268116 -11.381451 2.8108506 -2.4701474 -0.071016625 6.595453 |
1,712,087 | (2S,4R)-rose oxide is a rose oxide that has S configuration at position 2 and R configuration at position 4. Also known as (-)-cis-rose oxide, it is responsible for the characteristic fragrance of roses. It has a role as a fragrance and a plant metabolite. It is an enantiomer of a (2R,4S)-rose oxide. | 1.623759 1.1626468 -1.2501876 -1.2818681 -2.9685104 -1.1539282 -3.4785738 -0.3802234 0.3172312 3.3247588 2.153086 -0.10039168 -0.6255048 4.007649 0.9390514 0.4994538 3.6403008 -0.7674156 -4.4422355 0.7541472 -1.0941972 -2.5576324 -3.4930954 -1.7020401 -3.63586 -1.3470148 0.14648932 6.9854536 0.25474653 -1.3713646 1.6375775 0.4876375 0.42997134 1.949315 5.906372 -0.6587581 0.06862232 1.8849999 -1.1161551 -2.5753565 -0.736601 1.6461954 2.562469 -1.0335791 -0.5876534 -1.8388327 1.0588559 -0.8143153 0.59566855 3.0644965 2.8152277 -3.3776128 2.9490435 0.49145848 1.680139 1.4362949 -1.3571672 1.0900209 -1.9477539 -1.5135003 2.3328874 -1.658761 0.0957836 5.644781 -1.7193699 -0.18803868 1.5013304 0.5106666 2.851366 -2.2380438 -0.6835313 2.2798712 -3.9271374 0.31357497 0.43761662 -1.2371746 -3.2667973 4.283011 2.01152 -0.5563852 -3.7127392 -0.34399915 0.047465146 2.8198295 1.350874 -3.440802 1.3534477 -3.3149352 4.759167 -2.1664746 -0.24612558 -0.52381647 0.6257503 0.4369745 -2.6768188 0.7948972 -0.042559654 -0.5559562 0.8856713 -2.3845403 2.635467 -3.287423 -2.9927826 -1.3410252 2.905287 2.4961698 -2.0199032 -2.0419936 -0.8360867 3.1467378 -1.8881679 0.22779268 -0.34997895 -1.2648559 2.9304614 -3.9905932 -1.0090944 1.9570317 3.0538912 2.7750332 0.7831725 1.3511534 1.3978603 0.5227519 2.1556215 -5.9965773 5.3318295 2.2711797 -2.4373374 2.9838595 0.48663098 0.6601292 -5.9628663 4.0450807 3.7831304 0.2761824 1.6977127 1.5365951 4.250938 4.261518 -0.7995305 -0.41053897 -0.71318614 2.586155 1.0840975 -3.9492404 -2.1244707 4.0395336 -4.205098 0.073005915 -2.302728 0.046941727 -3.0528386 2.012199 1.7327862 -1.4628257 2.1648169 2.852702 4.2144213 -2.5138805 -5.311749 -0.06625204 -1.7462518 -2.7520385 -2.4164388 -0.7252036 3.4966238 4.055359 -3.5253522 -0.4963343 0.76134056 3.9535127 0.2657823 0.60352033 -2.0994701 -1.6388971 1.2819626 4.002103 -0.4938265 0.12573014 -0.9774183 0.83437717 -3.13232 0.52343583 1.3893719 -0.314642 -1.1169277 -1.0186633 0.368222 0.0563806 2.0962079 2.3023188 1.7250677 -0.7325413 1.7183499 1.0109704 2.2611074 -0.63134575 1.2654502 3.1450138 1.6036232 1.9063329 1.0745267 3.4666886 1.2216288 0.9932247 1.043149 -1.4591283 -0.2292571 1.0690897 -0.34702492 -0.99451846 -1.102065 -2.7759724 0.94826114 1.717672 2.548934 -1.9560473 -1.5515887 -0.017446548 1.4886175 -0.45786616 -1.3963389 0.17145836 -0.7447586 -0.008095138 -2.0333352 0.31235856 -0.39401466 1.25112 -0.2907076 -0.82342625 1.3626454 0.037404537 0.90435517 1.0602522 -0.07302706 0.32841295 -3.0548615 -2.806167 -0.62904996 -0.34769157 -1.363172 0.26789424 -1.1689534 0.5594945 0.32749423 0.886177 -2.460552 -1.5903022 1.271669 0.16335064 0.99666893 1.4822236 0.43263537 0.94042635 1.9931787 -2.8780534 -0.83518565 -0.32431155 -2.859163 -0.2083998 -2.5814385 -0.6051231 -3.025511 -0.0002670437 -0.2495183 0.15790644 2.0699103 1.222958 -1.4372373 -2.2345724 0.21905576 0.90415514 2.5214953 -0.7090785 -0.23068093 -0.3763994 -1.4755945 -0.16048938 -5.0940733 1.0568714 -1.0719899 1.3365641 -0.3862394 -3.5337782 -3.661607 -1.6463369 3.4715219 2.3177865 1.18847 -1.1307199 4.556587 -0.720406 -0.9903379 -5.114727 0.050046176 -0.29031304 -0.6079515 1.7978895 |
3,083,630 | Pseudobrucine is a monoterpenoid indole alkaloid that is brucine in which the hydrogen at position 16 has been replaced by a hydroxy group. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a delta-lactam, a hemiaminal, a monoterpenoid indole alkaloid, an organic heteroheptacyclic compound and an aromatic ether. It derives from a brucine. | 1.8606614 7.3097334 -3.1584725 -1.1972451 -4.4303727 -8.528177 -11.884897 -2.192602 3.4229167 5.601142 7.6926794 -8.344281 -2.2663653 16.999151 3.9881954 2.9214127 10.592616 0.99933624 -8.724287 8.878147 -3.1273994 -3.6039917 -9.110212 -4.176544 -6.3568816 0.34522283 -1.4628094 14.573543 -2.6268766 -3.9266531 4.0396028 -3.3368206 2.3149247 6.906731 6.0326786 -0.5673324 -0.3606133 4.9740133 -4.907313 -3.175434 -5.2459607 5.3704324 8.892139 -1.962107 2.3486876 -7.9455314 5.9188056 -6.709552 -1.221117 1.114918 7.4364977 -8.432663 4.500053 0.3419335 -1.0135157 4.417989 -3.6299815 2.9430203 -4.624482 -2.6154854 3.2809846 -4.4222355 -8.354997 11.850153 -0.8189151 -6.302547 0.949161 2.8324804 -0.28968343 1.2240962 -1.7701756 0.4125973 0.29685342 0.6190327 3.630461 -4.2587695 -5.5042987 13.675746 10.025211 9.258333 -1.4592519 -4.8620176 0.44790435 7.5694065 1.6452912 -6.6897755 1.1877646 -5.072084 16.684761 -7.6508203 -1.0496638 -2.7305963 -1.4059646 0.21692458 -4.110136 5.901353 -0.98874706 -0.68671536 -5.6523247 -0.8119478 0.49849933 -9.441301 -9.896053 0.49946192 6.924841 4.9220552 -1.1274776 -10.643437 -3.740542 8.342128 -3.2176645 0.80822587 1.1279926 -1.2686996 13.209792 -4.903659 -1.4537835 0.119902685 6.1841536 5.676925 2.6710186 1.236155 -5.3050976 0.5676593 10.525523 -12.780159 10.942016 6.5778065 -4.7372007 7.2860503 1.9923421 0.12060588 -13.035976 4.3626604 14.706449 5.2498517 5.3009524 2.5154681 6.2956495 9.373424 -4.257993 -0.2590622 1.4817926 2.2179952 5.6790447 -5.014001 -7.4721675 7.008116 -3.7927926 2.550128 3.909944 -2.4376073 -9.441662 1.4096341 0.86524874 2.6680372 6.3586726 3.6347928 4.8026505 -4.501963 -9.206727 -0.859364 -9.848195 -1.9921036 -2.6286776 -5.9837613 14.600473 5.372749 -8.556075 -4.963794 0.6162309 0.8250501 7.3650417 -1.4150225 1.5951307 -1.432823 0.88303214 8.713817 -4.0949707 6.619953 -0.31965858 3.5549242 -8.838824 -5.098444 5.5497885 -3.6557865 -4.2668366 4.3130555 0.24578357 2.9514291 7.18401 -0.8674161 4.2397413 -2.1553495 -1.4814628 3.6914268 5.2133536 -3.820003 3.4929123 3.7304163 6.8983326 -3.290696 3.5442111 5.9554467 6.7812247 4.712738 2.9028168 -4.6166463 3.6049898 6.7148232 1.8473121 0.09849023 -2.9823837 -3.064895 2.4137452 2.2506602 1.7727001 -0.37743786 -2.3358712 -0.09050169 8.683865 -11.675788 -4.083037 -2.3055336 -5.435956 -7.747932 2.3293335 -3.948507 0.69961363 -0.40333003 3.4349446 5.089557 6.0883064 -1.7768631 1.1472074 3.622731 -1.5089586 3.1994865 -1.8106848 -4.712794 -2.889542 -9.001545 -8.62978 1.8430141 -3.2799556 -2.6988785 3.8361614 3.891592 -3.5960975 -4.3979564 5.051053 6.785953 4.875272 0.26734573 -2.656265 3.245668 2.860295 -5.633686 -0.017017027 -3.758216 -4.937811 -2.8220675 -6.6052303 1.9569767 -8.462288 -5.0008955 -1.5947549 -0.3277254 2.192512 2.4835434 2.0287476 -4.2156544 -2.5561633 11.733307 11.957001 -4.252499 1.5402837 2.3181722 -4.723897 -4.7785783 -13.832684 -5.441388 -8.365808 5.501149 4.6980786 -8.416207 -5.627349 -0.1254362 6.9915247 1.1511334 1.2392454 -1.4013 15.651631 -2.3765872 2.4448452 -9.530197 1.9685714 -4.2869253 1.91756 8.2868395 |
158,005 | 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It derives from an ursodeoxycholic acid. It is a conjugate acid of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanate. | 5.7400165 6.3027396 -2.6750576 -2.7946799 -4.8897285 -8.409636 -3.799011 0.86669 3.1736703 8.372047 4.4856567 -7.228676 -2.5645535 9.83285 0.7200841 0.9594329 10.93325 -3.198249 -12.029098 6.692589 -7.5186925 -10.495442 -8.336425 -2.8063245 -9.11266 3.00551 2.9251914 15.251688 -1.5705876 -7.265459 0.35669798 1.4081851 -0.7928901 8.683079 11.983611 0.47108105 -2.8469415 5.652049 -6.755101 1.33187 -6.8568487 1.6287637 9.811821 -0.9709524 -4.70913 -2.6698148 2.7387488 0.48095748 -1.8203697 7.0124245 5.9004717 -3.9532971 6.8830843 -0.41200668 3.7982 5.5798917 0.28955236 6.0252476 -1.37985 -1.4709432 6.8504543 -7.501075 -2.2096894 11.7265005 -5.048288 -3.138754 3.9080098 6.574414 2.443494 -5.5138607 -4.1582003 4.761152 -7.9648595 0.39935082 3.9637268 -6.5167146 -5.153558 9.1252165 4.4899635 5.237168 -3.748231 -3.4007068 -1.6200378 8.862847 2.3386965 -7.7576513 4.9198556 -3.0834374 12.458246 -5.951742 3.961175 -0.9220136 -2.6418066 2.384035 -3.9323606 5.264785 0.14923131 1.06257 -4.3589983 -3.2372208 1.8101408 -7.765898 -10.446341 -0.39718297 7.326392 5.128894 -8.707066 -6.18385 -5.976055 9.056112 -9.933087 1.9107803 5.19731 -0.9814633 7.48411 -6.985012 -0.26325995 0.9517292 6.7318196 8.479357 4.920449 2.6477523 -6.365821 -2.8545218 7.37032 -12.139329 11.394701 5.4461055 -6.6688876 8.202669 5.3646297 1.9111198 -10.043091 3.3032398 10.896747 1.2978278 6.557999 4.3231287 10.488662 9.077673 -6.7672906 0.9748518 0.9915216 5.4020877 3.9534352 -4.7657013 -8.750887 7.3429923 -6.2892323 0.75125456 -0.9404047 -2.0023932 -9.366645 2.0129838 3.7581754 -2.457593 9.35312 5.44907 8.527778 -4.0387225 -10.7351885 1.6459424 -7.7905526 -4.646416 -10.903665 -3.647749 12.441627 4.202599 -8.161805 -3.5360582 -0.8156618 5.46087 2.3256981 2.2444417 -3.2271585 -3.3499012 3.6829672 11.451877 -3.3582864 1.5612794 -2.1096716 4.976502 -8.258135 1.0827535 5.219972 0.73198146 -1.330965 -1.5245372 4.272247 4.4633217 8.391563 8.536288 5.1758966 -6.2543855 1.8869476 4.7641263 7.72153 2.510477 3.2064474 4.039451 2.872719 0.8252096 6.8098545 8.837514 4.8418784 4.4667006 3.6650774 -1.0383711 3.0830178 6.378368 2.0728977 -1.078131 -6.227378 -6.4958973 1.884348 3.301141 0.38268402 -4.3138833 -0.13879314 -1.2034009 3.0629127 -6.528036 -4.399948 3.0335128 -2.4411614 -8.3126335 -5.8622065 2.3231018 -1.2214582 5.6194263 2.0824575 -0.62070334 2.83638 0.4848677 0.9003726 3.366313 6.8577595 0.7218888 -1.7464141 -8.467346 -5.996414 -1.6654063 -4.651793 2.6413128 -3.2964015 -1.1395875 -1.1310878 4.0536427 -2.6344087 -6.357029 5.9684553 1.2040173 -4.8349233 3.4242675 0.31982696 7.532279 7.066794 -5.224101 -1.3269851 3.3167932 -5.343877 -0.39469975 -4.3214955 1.5157819 -4.4570704 -3.1667774 3.0704265 -3.4407723 6.1771708 -1.8786931 -1.644077 -2.0420983 -2.0375545 6.273121 9.349027 1.3052431 -1.0294158 -3.0892916 -2.3569555 -6.712131 -8.977217 -3.7594986 1.9270102 0.16444845 2.5405695 -9.546156 -11.336364 -2.3647492 11.559786 3.713436 3.4575975 -3.554493 15.208217 -0.66739964 -4.6937046 -13.548801 2.546636 -3.2228196 4.036588 5.8834615 |
21,606,996 | Beta-D-GlcpNAc-(1->2)-beta-D-Glcp is an amino disaccharide consisting of an beta-D-glucose residue having an N-acetyl-beta-D-glucosaminyl residue attached at the 2-position. It is an amino disaccharide and a glycosylglucose derivative. | -3.0156384 5.680421 3.5641904 -0.6514531 0.38321427 -17.42313 2.1000037 -0.6650293 10.330958 4.2290335 -0.36406592 -4.748186 -7.971242 4.9054356 4.046767 -2.160803 4.6214666 -8.015485 -20.141573 9.490171 -4.8084917 -13.491926 -9.85235 -4.6197805 -7.0799866 1.8131328 2.7582636 5.114798 1.3561684 -5.438837 2.2072089 -1.8117899 2.9284062 7.7566895 14.116561 0.67771494 -4.769853 8.493948 2.672484 0.5047997 -9.373112 3.5404036 -1.3663774 1.1469702 -2.9379938 0.3524756 -0.60946065 6.555418 -1.2270786 18.21573 6.2506 -2.5790224 8.912764 1.548972 13.035561 -0.028020151 -3.2983682 8.769292 -2.8911633 -2.364067 4.303258 -6.3607335 1.6601269 4.3994293 -5.7155504 0.26070935 4.17411 3.6576412 -1.243679 -6.4855275 1.193206 4.232154 -9.097099 3.2112024 -0.076742254 -5.898839 -14.446835 9.180298 -0.49233586 1.5785396 -8.002938 -6.6962442 -5.1773424 2.6123805 4.802757 -2.0913382 8.156851 2.3019176 7.06868 -2.5624518 -1.0004294 -0.14575234 -0.31283554 3.6748881 -1.4741966 -3.79322 7.7650757 2.8330185 -0.44712 -3.170446 8.303595 -0.55779505 -12.216718 -0.6363133 7.9330125 3.096451 -1.5401484 2.1666486 1.7829067 4.286515 -6.7623243 5.096095 3.3164284 -1.9954708 12.420489 -8.714611 -3.5351317 4.966262 8.615214 7.374721 7.815265 2.7135582 -9.8964405 -3.3403144 5.792092 -15.893104 13.864363 7.3369074 -10.627998 7.3575335 0.092229664 4.7523613 -11.119013 14.335929 18.169584 3.4112282 4.309226 -3.0103328 14.700939 11.766493 -6.9000196 -0.08366776 3.599884 4.2403827 19.136164 -6.934696 -6.982374 14.022782 -11.135212 1.7245347 7.4723024 3.3546464 -8.94769 3.8204672 0.5341127 4.375894 16.144014 8.525611 17.333166 -4.0023937 -16.046192 0.8067345 -7.9093366 -1.0921237 5.067799 -2.5031798 23.941324 6.7071614 -9.728339 0.043686964 6.753269 9.848067 7.5569296 -1.7682362 -2.829959 0.4523694 12.011855 11.693874 -2.8398206 -1.6615164 -9.02425 1.6792965 -8.6778755 0.43218178 0.8979102 -3.1821642 2.6438665 -7.041334 3.0628753 -0.7158594 6.3814487 4.568102 2.2910483 5.5715857 0.49096274 6.7232337 1.9218923 1.3305717 1.9678881 1.8866725 0.63175803 -1.5067774 4.6267266 11.323122 4.1730094 -0.8849814 -1.3674092 0.5186645 0.115666896 6.7783017 2.022514 -1.7408843 -6.1926546 -2.939229 -4.3243895 7.3099937 -2.435523 0.23972225 4.5997324 -5.3125396 -1.7555059 -0.36154148 -1.2769915 8.808585 -3.6561084 -8.210714 -8.054109 2.92689 3.4121532 4.264014 0.04057984 1.9982303 1.7562029 1.7494054 -2.2627363 1.0840659 8.780198 -0.7212195 -11.870954 -5.2775545 -2.9377537 -1.0583959 -0.88192946 -2.1532805 7.223575 2.1306431 1.411733 -5.735512 -2.6396458 -1.6139661 3.34362 3.1219785 -5.7398686 5.052037 5.6644063 6.941477 0.3446012 -12.434985 -5.606279 3.1432872 -5.9078865 -5.9274664 2.1298008 -0.84591144 1.3950286 -3.2963898 6.3298903 4.954126 8.969791 -1.9347845 0.9374967 0.640154 1.1638668 1.2708904 12.996082 12.440013 -1.3949246 -5.772747 6.3572984 5.883057 -0.1301524 -1.9740744 2.3601952 0.07615684 8.7298975 -7.987284 -4.9175014 -3.1102664 10.607903 3.370692 4.993473 -5.5491195 15.249858 -1.4909297 3.4862492 -13.641369 -1.9073099 -2.9195173 7.5373664 3.6764083 |
102,571,785 | 8-HETE(1-) is an icosanoid anion that is the conjugate base of 8-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It is a conjugate base of an 8-HETE. | 5.15024 8.346677 1.9233282 -6.3688135 -2.5554836 -5.75349 -6.2584634 3.0512834 -9.217099 7.119866 10.9202795 -6.012604 4.507589 1.8736291 1.2446071 -4.8016458 4.5018463 5.2691064 -11.923184 2.6588962 -3.2261803 -3.8008952 -0.69949174 -9.635175 -5.6161003 5.6181045 4.3976326 11.41853 -5.332226 -6.7758636 -1.0799738 -5.6931252 -3.5569072 5.04444 12.612736 7.0171766 -0.07945548 7.845926 -0.8591086 6.064053 1.3926228 -7.957008 -0.55020595 -0.49399942 -7.9715195 3.8675547 -0.6745509 1.3726282 -2.9163837 2.5104883 7.972044 5.431113 6.546291 6.021002 1.7233661 -4.962729 -1.0897946 0.36415684 1.0474731 -4.5636053 0.807721 -8.530084 -1.0946419 10.104153 3.304411 0.77638054 2.549587 -1.0440156 4.947628 -8.728768 5.206598 -0.9420189 -5.8553615 0.8750396 -2.455519 2.9487758 -4.1337833 7.0487986 3.4554412 2.7987118 -4.3230524 0.05016291 2.28458 9.455514 1.5151699 -1.6201316 -2.081751 0.09650557 9.433479 -6.214318 2.7026052 3.549034 6.9373784 -2.3320007 -2.0811763 1.1725609 -0.65963876 0.6196518 0.8263404 3.377343 4.7823753 0.61890495 -5.7600718 -2.422794 -6.7275386 5.609589 -1.5670134 1.307504 4.331336 6.0786614 -5.2166224 0.5496102 -10.995997 -4.632035 -0.7943004 1.1643708 -6.4774933 6.365946 6.121929 9.301437 12.971709 -0.07269782 2.6798766 1.3652732 7.2641835 -16.460136 8.207124 11.995578 -4.2114496 8.1266575 10.004332 -6.2593055 -4.2866354 1.9826984 7.4373055 -5.2029624 2.831071 -0.12020384 12.062925 2.940741 -2.5710144 0.78793555 2.720346 5.658025 8.443515 -14.4376135 -3.3455486 8.1497345 -6.695431 -1.2034659 -1.7099632 -2.028192 -10.049755 2.6847358 -0.8700633 -0.0033747172 0.16408136 8.4888735 12.876334 -2.1578627 -10.776249 6.9840984 -0.24618846 -5.776978 8.626218 -0.018136732 2.4946423 9.277416 -3.187504 5.7112026 -0.35074 8.811573 -1.2411224 2.927269 -1.8720951 2.59707 11.399626 3.5348847 -5.7332034 -6.7332025 2.2718623 2.4151917 -6.4583564 -0.06452508 6.406531 2.8333611 -4.6906347 -1.4080293 3.9578767 7.210817 2.7651823 11.723709 0.56104696 -2.7641592 2.5883567 5.6380587 6.1255555 3.6571796 5.613073 1.7181386 -0.0858981 1.809015 1.9974693 0.027421564 2.8609025 -4.67411 1.1142126 -4.673917 4.1203127 -2.037084 -2.6679204 2.364753 6.683196 -8.231971 4.1251764 -4.097631 -0.33346552 -6.6965785 5.8870306 -3.5471475 -2.7844381 8.303532 -4.9630785 4.2621927 -15.046915 3.9331484 -6.8270364 -0.70405054 -4.479536 5.5558467 3.6364944 1.9216006 -0.33286422 -4.4820538 3.7927604 -1.9119773 8.065485 -4.106663 -6.3333154 -6.6815434 -2.6993473 -1.7838074 1.8725866 -4.19938 1.6017344 5.1036315 -2.7117498 0.37339053 -4.5042496 9.987578 8.208379 1.6599982 -0.43692976 2.9249866 2.9132402 -5.486691 9.683624 -2.3561137 -8.111938 -5.376179 5.3047767 -5.285539 -3.377108 -4.203371 2.356416 3.7852304 7.145216 -3.5816367 8.285496 -2.5950887 -4.462574 -2.1463177 0.80770063 2.684447 -0.45816845 11.26332 0.0949295 1.8467536 6.231475 -4.8030696 -7.503209 5.683618 -4.241807 1.5670164 7.9117203 6.385448 0.96167636 -3.2051697 7.1765194 7.1131387 6.626988 2.7385988 4.712619 -1.7993318 2.3838131 -1.7169989 1.6074959 2.2332196 2.6775627 1.9073908 |
151,066 | 3-hydroxy-3-methyloxindole is a methylindole that is 1,3-dihydro-2H-indol-2-one substituted by methyl and a hydroxy group at position 3. It is a methylindole, a member of oxindoles and a member of hydroxyindoles. | -0.9572089 4.079017 -1.9903071 -0.33801067 -1.5669707 -2.7572775 -3.0041177 0.42170355 -0.077666044 0.67912763 2.6050735 -2.4450283 0.6436744 3.9631717 1.3856776 -0.51703966 2.8156266 1.8359522 -4.2509274 1.0984 -1.005654 -2.2276483 0.15317523 -1.1526997 -0.49598655 -1.261199 -1.2039462 3.0980868 -1.3948503 -3.6333628 -1.3403549 -2.2140887 1.1985134 2.671529 0.20262419 2.8245475 0.4747153 1.4782108 -1.7462008 0.002541937 -0.61975586 2.1836803 2.7102036 -4.080949 -1.3404839 -1.4028385 2.3464086 0.28431848 -0.6235569 -0.063661516 3.5892315 -1.1898112 1.5232936 1.9114722 -2.6886797 0.37470278 -1.480841 -1.5602787 -1.8042215 0.09485081 1.0184761 0.40165383 -1.4927628 2.9045866 -1.6056787 -0.3280803 0.2675951 2.8239436 -1.5716298 0.5948569 -1.4812748 1.0347693 -1.5628455 -0.48015678 1.1729947 -1.4459432 -1.0927749 3.7406635 3.746489 5.2149134 3.046318 -1.8484417 0.8113691 3.0181322 -1.7893586 -1.4948764 1.3594999 -1.7437094 3.4706535 -1.4459572 -0.2825158 -2.171073 -0.80035836 0.55407864 -0.27094656 3.1279142 -0.016807899 1.1765385 -4.1030197 -0.59850645 -2.4373534 -3.0733738 -2.9442453 -0.46390098 3.1178386 0.62404305 1.2601118 -3.732797 -0.608645 1.8465405 -1.17521 -2.2223718 -1.766149 -1.8297864 4.3766255 -0.74395174 1.811501 -1.0318009 0.21020576 3.0822625 0.5878914 -0.64629275 -4.511595 -0.7463487 5.3854456 -4.0611506 2.9190235 1.4295852 1.6466978 2.1276326 1.7732525 -1.0630926 -3.8744988 -0.11394459 4.66353 2.2688146 -0.45910844 -1.6330866 0.8684255 4.34343 -1.1745194 -0.64919025 -0.994906 0.78200525 4.098837 -1.9543953 -2.8912125 1.5106862 -1.9389325 0.005692862 3.2706773 -1.6355281 -8.074897 0.93557745 0.029508846 -0.7383622 2.1521087 0.004222393 0.22266774 -3.996928 0.88450134 0.26720056 -3.5432305 -0.68836236 1.1217898 -0.9637291 6.243695 1.8403571 -3.8476665 -3.4395595 -0.41802394 0.6193614 3.328919 -1.5174507 1.0909474 -1.9506824 1.9020433 1.0649118 -1.998636 2.2101748 1.2871562 -1.0283759 -3.801904 -1.5587093 2.1951718 -1.0948113 -5.285061 4.1210876 -0.32037324 -0.3458209 4.7299423 0.41578642 -0.50957 -2.5453992 -1.5202556 -0.7816206 4.365506 -0.8362253 -0.45893008 0.06600943 0.32719827 -4.3567967 1.1579832 3.0189333 1.2839601 1.767773 2.2892914 -2.4998863 3.926847 2.0416648 0.4590571 4.2948723 0.86381525 -0.6938926 3.6275468 -0.93379605 -0.9887094 1.6960179 -0.44052786 -0.7161352 2.7509332 -5.884548 -2.238019 -2.4870179 -4.146298 -1.7117394 3.0944767 -1.7015386 1.3573368 -1.639433 1.6076192 5.1742992 1.9312533 -1.1116712 -1.1348097 -0.5854988 -0.74899685 0.31285596 0.11467276 -2.3797047 0.4055078 -2.827353 -3.2522912 1.2401862 -1.6910684 -2.9477477 1.3575349 1.4902866 -2.1821916 0.49993595 2.7736216 2.8421967 0.3326177 -0.9660161 -2.1770809 0.9311315 1.8209918 -1.60842 1.120203 -2.6351843 -1.1732461 -1.598048 -4.4439244 1.6524543 -3.6018229 -1.3836031 0.13836044 0.15830041 1.0022079 0.694499 3.116418 -1.8346897 -0.6069784 6.01478 4.0975575 -1.8385105 2.140151 4.4952483 -0.93483716 -2.0329838 -5.302464 -4.0947213 -2.9785216 3.9605768 2.4278536 -1.5734624 -0.47673914 1.0728697 3.4951408 0.117703564 1.1899703 0.36010918 5.9470334 -0.8853701 0.53671575 -2.6410117 2.0163522 -1.1269971 1.0635227 3.1357517 |
131,953,108 | All-trans-4,18-dihydroxyretinoic acid is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-dihydroxyretinoate. | 5.361905 5.5910788 1.1200707 -6.4254417 -5.4945903 -6.1045585 -7.013942 0.5097453 -4.0088367 7.7786913 13.007638 -6.9481797 4.7764254 7.6058383 4.891739 -4.8675036 8.98474 -1.4949355 -11.603083 4.3844404 -1.3717153 -8.992533 -4.210535 -7.7029824 -8.016435 1.6583796 6.731024 15.693472 -3.1065984 -8.685128 -0.95890045 1.0493025 -1.1275616 4.9142685 12.548815 4.7097282 2.4531996 2.637364 1.274733 2.1984797 -0.55847365 0.8030496 4.3619328 -4.1938725 -0.8466231 3.7172093 0.045992523 -1.763787 -0.6263991 0.8019873 7.363623 -1.2135166 0.7872262 2.837597 0.691612 2.8964467 -2.960589 4.5291653 0.70544547 -3.189471 4.5583944 -2.1812158 -1.1560295 8.58738 -3.4912171 1.9183214 2.5199203 2.991683 3.1743963 -6.762622 4.832867 1.2156211 -10.310536 -1.7301807 -2.336577 -3.7649517 -7.464926 9.126346 5.590438 4.992589 -3.9226637 -2.6124687 -1.0338832 7.83676 1.7731336 -2.7567897 -4.6247644 -4.61213 8.045974 -3.0490973 1.1530356 -1.23477 3.7608972 2.8019705 -0.47701246 1.6980016 1.32655 3.0189753e-05 -4.796435 -0.06094654 5.3170433 -6.980342 -6.105005 -1.0579624 0.15569764 4.678526 -3.2150438 -2.2201786 1.8665297 3.4749486 -3.4937444 3.3928943 -6.7240524 -7.91807 3.6527731 -6.185231 -3.4364376 5.7027717 4.4023027 10.569831 5.885503 -0.44251156 4.2559147 -0.811309 5.661705 -11.019194 8.4405575 4.6397295 -3.9353824 6.043848 1.0229286 -1.029868 -10.650143 3.5776412 8.178065 1.0566103 1.0135725 -1.6618423 13.912655 9.288787 -2.8356462 1.3202587 0.8681316 4.8280497 5.8423157 -15.49346 -8.042522 6.3358803 -4.2925673 -2.3568509 -4.1750617 -1.2655512 -9.015934 4.464005 5.4013786 -3.7127502 1.3123139 6.608197 10.200022 -6.021869 -7.1713815 5.8545637 -0.3316756 -4.5134296 0.69137424 1.2479784 6.4258595 8.293532 -5.691186 -1.1844597 1.0851758 10.190541 0.17441006 3.4980972 -4.5567546 0.0019456968 5.7214694 5.91918 -2.371502 0.006074488 0.385837 -1.8411597 -10.007293 -1.3397931 1.3960092 -1.0168171 -7.9852424 1.2890639 -1.7754765 -0.17666817 6.453734 7.06917 4.810128 -3.1061647 5.651335 4.8525376 9.693177 -3.9895024 4.6797667 3.3920143 3.585282 2.286292 1.8293715 5.556255 -2.0602205 -1.1725256 4.7212887 -4.523836 5.6510015 -0.14717749 -0.51966274 4.495212 3.090871 -3.7304347 5.9417315 -1.8499504 0.75231946 -4.020794 2.3523927 1.1020055 2.651386 3.0184643 -7.0573874 2.5857348 -4.0445585 1.4286777 -0.91070735 2.5541751 1.685941 4.1254387 0.32442844 4.168232 1.1338341 -4.619955 0.24143717 -3.3371794 -0.5978448 -4.070582 -5.4595838 -8.308463 -3.9276774 0.2006842 -2.5169466 -1.1963687 -1.119287 2.9182847 -2.5773523 2.9926064 -4.225887 1.595676 3.090875 2.453179 -0.84825784 1.6860472 0.6280164 -1.3644364 6.115359 -2.3593595 -1.277012 -3.8665445 -3.0318096 -4.854425 -6.423027 -0.83719486 -4.8143144 3.835276 7.2241254 1.4241409 4.5484138 -2.4156034 -2.2917798 -2.459444 1.0372066 6.365922 -1.03128 3.5438216 -0.97295034 4.8258133 1.100992 -2.2150393 -10.607233 6.5261693 -1.2389702 -0.0817143 1.2649543 -0.95533514 -3.336117 0.932187 5.869815 6.473175 4.1432586 0.6732116 5.20105 2.009862 -2.9876597 -7.2779813 1.0283991 1.2493074 4.374089 4.565607 |
86,289,375 | Mugineate(1-) is a tricarboxylic acid anion that is the conjugate base of mugineic acid. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a mugineic acid. It is a conjugate acid of a mugineate(2-). | 4.037763 5.3142176 3.0624886 -5.2746196 -4.969678 -7.944211 -2.4941394 3.300119 -2.3544192 3.4502099 5.226443 -4.640754 0.9849416 -1.7352952 -1.9171848 -2.5161126 -1.9076488 0.30440524 -3.541457 3.7026925 -8.88285 -6.376148 -7.283895 -8.170878 -4.0416803 3.9188912 2.8609285 5.1601787 -3.332557 -5.072308 -1.2762446 -6.2931747 -0.6399647 4.149866 5.265755 1.3907303 -0.013353059 4.4695373 -1.5573429 7.302169 -5.5484715 -3.9188933 2.7370617 0.5126544 -2.2068226 1.3086557 1.5298923 0.049896613 -4.6109304 3.4372976 8.763509 -0.30409384 3.9798012 4.0398383 5.180306 0.8922568 3.427181 1.6884975 -2.7743728 0.72221756 0.52182937 -3.8887033 0.8114917 4.8644433 -0.43711567 2.9404695 2.691214 -2.2807164 1.6817069 0.005892724 1.9464576 4.723492 -5.1206565 -1.8636408 -4.519738 -2.6757948 -3.4346037 1.1919018 1.203823 3.9667013 -4.6853275 -4.89837 -0.84344095 2.413587 2.0126379 -7.087333 0.62677443 4.2606893 5.669211 2.6931973 0.3173377 -1.168216 -2.2700272 2.0391834 -2.4340672 5.0558424 0.25215542 -1.3360041 -3.7557006 0.21266098 5.0010376 -2.3503506 -6.446164 -4.803837 -1.7003033 -1.2779511 -4.142884 -1.159637 -0.90333045 3.7890022 -2.7436066 -3.1177268 -2.1074526 2.4458296 6.0330606 -2.4435322 0.38441166 -0.09748169 5.105325 4.0539236 5.217748 -0.4062745 -5.085381 -1.6747924 2.1185925 -6.185129 7.863775 7.654939 -0.14333104 0.9668926 6.3720717 0.41632578 -6.4784455 3.222105 5.738941 1.4251884 2.4752586 -0.33907554 10.03089 -1.3061458 -2.5398605 0.15855834 1.6735322 5.978949 5.999928 -7.5931897 0.22692744 4.707054 -0.55053765 2.4919739 -1.4780561 0.98055387 -6.8768315 -1.6712822 2.871509 0.18949154 7.1271935 2.613204 4.3571525 0.46031827 -6.896278 2.8183088 -2.1870458 -5.847048 0.5616798 -6.1817703 7.21897 2.2956803 -4.097103 3.0012057 -1.3110939 5.1017523 0.88352704 -0.25098264 -0.8524979 -1.4791411 4.9090433 7.3021636 -3.8334568 -8.9179735 3.491114 1.4741502 -6.18159 1.3786354 2.3166335 -1.670209 -2.773712 1.7274889 3.7062943 5.554342 6.345767 9.278376 0.9686259 -0.7614763 -4.027061 1.5901728 3.2257693 1.7426451 0.50381565 -1.7135602 -2.9589815 -0.5711934 5.0037394 5.77743 0.06571338 -1.0766138 1.6565919 2.939104 2.5719266 5.8082776 -0.4974286 -1.4361794 0.3826461 -0.9019357 3.3101583 0.6504336 -5.836278 -3.927542 2.757779 0.4277029 3.758526 -0.6124342 -3.2829194 2.5370352 -8.114803 -3.039256 -0.7353818 0.71297693 -3.9008489 4.184276 -0.9382448 3.1898506 -0.91913164 -0.7676471 5.757789 -1.8477978 4.230361 -0.2337412 -1.2457577 0.6029177 3.0405576 -1.5938356 -1.7209325 -1.4622154 2.9389083 -2.6159708 -0.5387461 3.2739098 -4.686461 1.3746128 6.0114164 4.2413015 1.4793757 5.1521635 -1.959663 -0.09728318 4.8095007 -7.0900254 1.3414667 -0.38671714 1.7485538 -1.5436615 -0.6805066 -2.5724945 -2.1858923 1.541901 0.647732 -0.46615633 8.482723 -1.6488892 0.5253772 -0.30977988 1.2378762 6.442415 8.608855 -0.94710594 1.8858826 -2.5431304 -4.0811467 -2.2153356 -4.2036076 -2.6894739 -4.9916773 -0.6503784 8.235695 -2.7569072 -1.3413051 -0.2874887 4.6776295 1.2190399 9.83645 0.913627 7.408808 -6.4050026 -1.2319101 -7.338454 -2.2071347 -1.8458209 6.0402713 1.7612957 |
5,464,391 | Pradimicin B is a member of the class of prodimicins that is isolated from the cultured broth of Actinomadura hibisca No. P157-2 (ATCC 53557). It is an aromatic ether, a polyphenol, a secondary alcohol, a monosaccharide derivative, a polyketide, a pradimicin and a L-alanine derivative. It derives from a D-alanine. | -4.5321407 8.879901 -5.059385 -6.3880897 -2.21543 -16.91786 -3.0406609 2.2980347 6.2160244 0.77849156 11.263 -15.055658 -3.0570767 19.585867 10.680732 -0.08943771 11.214732 -2.462685 -28.558138 12.485219 -6.850028 -18.82033 -2.3790152 -10.456775 -2.9041388 0.82400614 2.2031288 17.105825 -2.546959 -9.979939 3.0231566 -2.562505 6.5508475 15.138017 10.364089 8.9667845 -3.0230832 8.898284 2.0508575 -1.3727342 -5.9972873 4.309795 -3.222398 -12.846703 1.7716558 -6.103868 10.769372 -4.4476857 3.688335 20.10092 12.51023 -2.862576 9.407669 8.006781 8.182569 4.6211596 -9.684317 0.82766116 -5.9302917 -3.3146482 -3.2171946 -5.792175 -1.9497402 7.510554 -8.2353 -0.8704488 6.6728835 11.11911 -3.7437587 4.9621286 5.8968415 2.153068 -10.590881 0.40466356 -4.891237 -9.974332 -21.631817 18.456188 15.378922 18.679672 -7.709025 -9.710877 -3.0781572 5.968863 3.979708 -5.6585755 0.44270012 -5.6162763 18.094501 -6.046774 -4.9951777 -4.866015 -3.4714153 4.8819766 0.66376334 3.6837304 8.1413965 3.379413 -5.411957 -1.2002896 6.060178 -14.406444 -19.56755 -3.0626185 13.298597 0.6946874 -4.33027 -7.072532 0.32813323 2.9549818 -10.812381 -3.441701 -3.1463718 -1.885858 15.125532 -10.179981 1.8793708 2.26867 7.8228793 14.029557 11.672515 1.2678413 -11.362573 -5.9193816 15.966831 -18.969479 21.546593 10.400077 -13.507153 7.9800086 7.1476364 4.1073127 -21.712202 10.187042 25.466806 10.231016 -0.0217648 -5.871079 16.485907 20.599745 -10.266807 -5.0760875 -6.0867023 6.9356723 21.522417 -14.622155 -9.410365 8.029797 -17.281984 3.18621 14.968393 -2.488378 -28.105875 8.3631315 -2.4668295 3.0646684 19.746511 5.229285 5.778278 -14.524674 -14.89566 2.9198487 -8.776153 -3.6138322 11.840688 -9.412597 28.486305 13.220339 -11.55101 -9.266414 1.3585261 7.7076683 11.751932 -3.502129 -1.9711369 -4.266776 12.453835 11.35685 -6.8744874 2.3067546 1.9024965 -2.2787654 -15.42122 -4.17168 4.681434 -6.2349777 -10.319954 5.1228642 2.0303414 3.0200453 7.297743 4.7308316 3.8706932 1.8853532 -9.098692 -1.8257499 5.9616413 -5.154601 1.4119271 -0.15299696 2.4074528 -12.771665 6.1305923 12.360841 -0.61275846 1.0870215 -1.4705306 -2.1400964 7.909133 6.051069 0.052927583 10.309316 -2.6875477 -2.0390766 3.4366555 5.625393 -2.687499 7.244961 2.5419593 -5.2974343 2.306455 -10.560437 -8.171791 5.030606 -11.472239 -7.418086 4.5941453 -2.9246013 3.7391162 -5.3350487 7.893073 15.613481 2.474642 -4.9102125 -5.0282965 1.5879458 1.2602004 -0.641292 -4.026469 -6.8891134 -1.9611582 -9.108015 -9.228289 -1.1921108 5.4964194 -5.039897 6.6115522 -3.6998212 -4.669137 -2.3487396 5.9033847 11.5751705 3.0053668 5.6310883 -2.5884514 1.4992354 7.0160456 -13.654994 2.2480602 -4.1426535 -2.6552496 -12.419056 -8.509393 3.19005 -8.263175 1.493038 6.5553465 5.099728 6.346235 4.025114 5.5349474 -5.0659533 2.3714213 17.297773 20.104998 -0.9663248 5.740054 4.9208274 5.8690658 0.044161122 -18.692469 -11.453496 -6.1512847 13.328415 16.254019 -12.915759 0.90460944 -2.3742938 16.883402 2.6187606 3.696595 -4.3919773 19.883577 -6.5151205 1.8213366 -17.574953 3.8131406 -3.9687402 6.8350353 10.817461 |
91,825,699 | Alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp is a branched amino heptasaccharide comprising N-acetyl-alpha-D-galactosamine, beta-D-galactose, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->3), (1->4) and (1->4), to the beta-D-galactose residue nearest to the non-reducing end is also linked (1->2) an alpha-L-fucose residue. It is an amino heptasaccharide and a galactosamine oligosaccharide. | -7.901317 20.169147 11.351302 -1.7023243 1.8666501 -56.02239 6.6279883 -1.7126832 34.208115 12.22347 -1.6751087 -13.978046 -28.115501 19.929525 15.280772 -8.152111 15.56982 -24.759108 -67.85824 32.16809 -16.540142 -41.95578 -31.416842 -13.556713 -25.649246 6.4751406 6.624521 17.425762 4.724301 -16.370718 7.0544834 -5.152399 8.192429 24.683823 48.63274 -0.8327258 -14.887697 28.963076 6.1957173 -0.10698252 -31.417698 11.089127 -6.1290884 2.8614244 -8.084595 -0.13587731 -3.1928947 20.295122 -2.5615082 59.686672 19.97711 -9.16452 28.741444 3.664826 43.441975 0.8052129 -11.6642275 27.765493 -11.2290535 -5.9917736 11.984894 -20.668678 2.2977288 15.751175 -17.195461 -0.7196704 12.283685 12.01396 -2.2632163 -21.886278 1.5405738 12.938078 -28.789143 12.851121 0.3087415 -19.269333 -48.406834 32.095497 -2.4132233 7.0587687 -26.518835 -19.809679 -15.115409 8.255085 15.822292 -6.2113457 25.613047 7.2427588 22.201353 -9.896886 -3.548897 -0.7742864 -1.6733434 9.091174 -5.230878 -14.678166 23.605282 8.862989 1.0566365 -10.67071 27.590233 -2.8373687 -38.637833 -1.1790442 26.379444 12.486008 -3.2636926 3.8538227 4.567354 13.715606 -20.874212 18.414839 11.864031 -5.918139 41.381863 -27.258099 -12.269506 14.673949 29.207056 22.74787 26.723845 10.173195 -32.4329 -10.233739 18.635818 -55.82459 45.945602 22.100613 -35.54683 22.397356 -0.43269897 11.266105 -34.896248 47.179916 59.965508 13.334415 14.72137 -10.16347 42.95441 38.961624 -24.326433 -0.5424385 10.750925 12.056986 61.93596 -20.606274 -22.070133 45.7368 -36.244087 6.4483757 25.077585 12.260287 -26.740896 11.1205225 -0.37506685 16.352085 52.12258 28.367455 55.527466 -12.384162 -51.710556 3.100068 -24.472704 -1.0266784 16.708479 -7.154537 79.26713 21.611893 -31.12044 -0.69011104 22.668112 31.994802 22.831488 -6.657163 -9.469815 1.6457019 35.646828 35.28012 -8.622954 -5.672059 -31.042227 6.843435 -27.604736 0.43998474 2.6651073 -11.169043 8.665017 -23.02346 10.202007 -2.8231075 18.087053 15.126732 6.8716855 19.6898 2.647149 20.537302 4.815106 2.4018922 6.0696855 6.976182 3.412807 -4.072964 15.729779 38.612873 15.43203 -2.6713045 -7.405586 2.24018 -1.4918082 23.115604 5.6316514 -7.8316097 -22.075354 -11.824249 -15.188009 23.583508 -5.589527 0.91290885 13.212304 -17.497126 -6.913171 -3.2864876 -1.056779 26.93059 -11.580709 -27.656446 -27.510479 8.884605 13.543268 13.888183 0.26777792 7.422424 8.306851 4.472789 -7.0632668 3.886606 30.919537 -2.6623087 -39.683178 -17.602242 -9.450366 -3.7918375 -1.450655 -6.9103446 23.890146 7.5064955 4.815141 -20.251219 -7.345075 -6.5147533 9.752886 9.229126 -18.790392 16.372797 18.91401 23.829401 0.022184193 -41.689392 -18.30725 11.42724 -20.987713 -18.101696 7.3559823 -3.7351544 5.878052 -11.83357 19.86358 15.866901 28.64063 -5.8530207 3.3285217 1.0641295 3.2401383 2.493222 43.473473 39.43102 -4.606747 -19.304987 20.630896 18.511545 1.3661215 -8.716835 6.33444 1.3508607 27.942907 -25.412567 -17.116425 -11.809462 34.824005 9.76448 13.306463 -16.639896 48.84129 -4.547256 12.570277 -41.85793 -7.172851 -11.140718 23.370735 10.477773 |
160,663 | 3-ureidoisobutyric acid is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-). | -0.7148314 1.9943098 -1.1620458 -3.0948505 -0.73665714 -3.5650067 -0.5508654 1.9440647 -2.113249 1.3665767 2.1563058 -3.9160235 0.83489215 -2.7120237 -0.66924345 -2.2876015 -0.26133054 -1.1942508 -4.63161 1.8872812 -2.8102124 -2.8887954 -1.2386897 -3.5076058 -1.1665467 0.84635353 1.9841022 2.109796 -1.8498169 -3.1360695 -0.11024541 -1.8809925 -0.012766084 4.0787024 1.8389385 2.2903855 -1.2196403 2.2795908 0.6643269 3.6091924 -2.5015116 0.548599 -1.3142743 -1.4492158 -3.5772681 -0.5144323 -0.08295819 0.883187 -1.4670916 3.4343767 2.6525302 1.0756396 0.24348398 1.8030989 1.66972 0.25508425 1.1886913 0.49876013 -0.24951644 -2.0764897 0.07639973 -1.6019284 2.0625396 1.8594629 -2.2458777 1.9312226 2.915559 1.5205642 -0.01220043 1.1880465 1.4345578 3.163684 -4.20235 -0.31336045 -1.7880037 -1.2975175 -2.1780047 0.11462855 0.55733746 3.618844 -2.793609 -1.7166816 -2.4234824 3.0952382 2.3061745 -2.7439907 -1.5081615 1.4572662 2.7400882 -0.020390123 -1.3278089 0.41954628 -0.9014801 2.8610613 -0.8124031 0.96544313 0.40881804 -0.74072945 -1.7175223 0.23825449 2.233478 -0.5177296 -2.0142493 -0.9076614 -0.030812293 -1.2868962 -1.4134275 -0.6103033 -1.1608127 2.0161164 -1.3016721 -1.9547722 -2.4620938 0.50728816 1.3257605 -0.925081 1.8411734 2.1945992 -0.1488138 2.6828725 0.48155385 -0.39975792 -1.6505612 -0.3726688 -0.14653447 -2.3719764 4.4249396 3.0788724 -0.8897866 0.5958611 4.15565 -0.18181986 -2.836923 2.831674 2.3633847 -0.7360877 -1.3775375 0.7920019 5.8655763 0.69050425 -0.6706103 -1.4393415 -0.45161763 1.9023781 3.3590968 -4.6361494 -1.8272585 2.622492 -2.3216786 0.32173464 0.362233 -0.41520667 -2.2217405 1.326404 0.44722617 -0.4079207 3.6665287 1.6306897 2.1689167 -1.6189303 -3.5196872 -0.59596 -0.44881427 -2.749133 1.045901 -2.647506 4.6193347 2.56883 -2.5758293 -0.84227383 -1.7216557 1.9321415 1.6543562 0.525015 -0.221951 -1.524983 3.671951 3.4158683 -3.3460758 -4.3910093 2.1301692 -1.3592048 -2.814971 1.5109117 2.116121 1.4410533 -1.6963474 -0.0813179 1.3415048 2.033648 3.196309 2.9979396 1.1422858 -1.3631525 -1.617923 0.36542863 2.5930986 1.4679642 1.3777101 -0.59198767 -2.8215182 -0.8975719 0.6469356 2.8721352 -1.8265955 -1.5579008 1.9645017 1.1179919 1.6545205 2.2194767 0.58270305 0.4735402 -0.06551927 -0.9117368 2.1818027 1.0003153 -2.4152339 -0.228611 2.1359506 0.56043524 0.04695905 1.152888 -2.7118337 2.0474591 -4.04547 0.88614124 -1.4124962 1.1832107 -2.9456873 2.0208364 -0.31957197 2.06626 -3.567641 -1.3661553 1.2600311 1.241146 2.2309964 -0.8522805 -0.31305844 -0.78278035 0.66186863 2.1016014 0.090059675 -0.23307708 0.18169917 -2.130464 -0.39911452 -0.8406644 -1.422154 0.4724452 3.5866203 0.6641806 -0.9272675 1.7752956 -1.5218811 1.0028088 2.056251 -1.6835443 0.9531355 0.009494528 0.53133315 -2.7677233 -0.42020798 -0.5124086 0.49571866 1.2198886 2.2208557 2.0525682 2.1537378 -1.6186717 -1.1846402 -0.51606476 1.4749379 1.562803 2.0408883 -0.8009176 -0.14637026 -0.24981621 -0.3552756 -0.6167622 -2.4672465 -0.3730287 0.81972605 0.12371404 2.819564 -0.62049234 -0.055834733 0.54827285 1.5355299 -1.1974893 4.3513083 -1.8759198 1.4720135 -1.7510254 -1.1750736 -3.7507145 0.6108347 0.27766234 1.813587 2.1878123 |
21,941,690 | 3-oxocyclopentanecarbonitrile is an alicyclic ketone that is cyclopentanone substituted at position 3 by a cyano group. It is an alicyclic ketone and an aliphatic nitrile. | 1.7814445 1.8413252 -1.7285526 0.4280849 -1.4958259 -0.404821 -2.504684 -0.946179 0.50706446 1.2435489 0.69226867 -0.3700259 0.26352686 2.9718537 -1.1420153 -0.47211933 3.6986914 0.60315454 -3.5102124 2.51347 -0.75143266 -0.1474779 -2.6297135 -0.94283915 -2.074094 -0.031943675 -0.53396106 3.9515111 0.10526697 -1.7423133 0.43411243 0.31530854 0.7081821 2.580482 3.9687707 -1.1708347 0.32928932 0.5668761 0.009669267 -1.5329365 -1.4669536 0.33771792 2.2399728 -0.22359659 -1.2650414 -1.3776321 1.8449421 -0.927816 -1.6430379 -0.031520844 2.744071 -0.13756873 0.5815145 0.8876343 -1.1612992 1.5018938 0.5483129 0.10222931 -0.6478308 -0.54920536 0.11154749 -0.76558906 -1.1550999 1.9624865 -0.54011357 0.4464988 0.6626411 1.1306679 0.10332444 0.37792182 -0.25995922 1.8392968 -0.46041867 -1.2097771 -0.33463332 -0.7870858 -1.0578936 2.5402634 2.194269 2.3871655 -0.89706254 -1.3964114 -0.5371126 4.2421184 -0.082121976 -2.3177822 0.779 -1.6000984 4.1397595 -2.0658631 0.41124523 -2.5441108 -1.903988 0.3066687 -0.9549865 1.0829673 -0.23819438 -1.2380586 -1.133586 0.17514724 1.0398674 -2.0434816 -2.1373255 -0.118874826 1.7278843 1.148706 -0.6986221 -0.8732626 -2.4021068 2.8283386 -1.4563776 -0.14566466 1.5689698 -0.77296436 1.9943405 -1.0736675 0.013252839 0.15351447 2.0064912 2.0753467 0.63366115 -0.8462615 -0.647739 -0.9104522 2.3625338 -2.2371109 3.3756957 1.1967149 -0.55557793 2.66378 1.506041 -0.46532756 -3.011864 0.8985165 3.5942707 0.298429 1.8515619 0.9944421 1.1408429 2.609178 -0.3978238 0.12460351 1.6234229 1.6535832 -0.010468408 0.1703292 -3.3717868 2.577365 -1.3167464 -0.23011422 -0.32926947 -0.86630416 -1.1634244 0.60399324 0.6631506 -0.5723938 1.202927 0.909852 -0.25218397 -0.4490185 -1.7611182 0.043954417 -2.0433705 0.060891706 -2.2241392 -2.8289154 3.075247 1.1047397 -0.21483243 -1.4554102 -2.1210458 0.25687474 1.5393652 -1.2806218 0.07570299 -1.0878953 0.106857374 0.74193484 -1.0778964 1.3028972 0.59538054 0.9237828 -0.42414522 -0.21750389 0.95888704 -0.09217955 -0.6566288 0.27407837 0.7624762 0.652099 2.8775914 1.595159 1.0923117 -1.4475204 -0.5597146 0.878965 1.5880044 0.43676355 1.5805626 0.60375386 1.9707531 -0.7917361 1.9665091 1.3706859 1.7886337 1.3481255 -0.10810716 -0.947919 0.14415406 0.77348566 0.24443999 1.3333133 0.05349171 -0.23272137 2.3700652 1.6226748 -0.24126615 0.116420366 -0.23031299 1.1207757 2.3356173 -2.0414245 -0.5440005 -0.47664854 -0.2510505 -0.46559298 -0.5163928 -1.2463579 -0.41804206 0.77838993 -0.34930888 0.4493146 1.3509405 0.8050101 -0.46068695 1.130314 0.10698585 1.002181 0.30113018 -1.5400546 -0.23618399 -3.6385663 -1.7974477 0.35527357 -1.6485753 -0.33417854 1.7265639 0.46708536 -0.9130181 -0.924844 0.50912946 0.71522033 2.4359899 1.1243751 -0.3045284 1.669554 2.3429773 -2.520796 0.60624343 -0.7418491 -2.1451118 0.3840283 -1.9087554 -0.6487142 -2.2416844 -2.316797 1.1853954 0.08422576 1.7428288 -0.012983106 0.099423125 -0.17515609 -0.26654795 4.280339 2.8093252 -1.2739528 0.35511303 0.6110982 -1.4307828 -2.6859288 -3.6024113 -2.8471856 -2.539435 0.56756663 0.97333914 -2.2081952 -2.9474485 -1.1632116 2.2997181 1.4380642 0.4678707 -0.061644256 3.628074 -0.3190985 -0.11361481 -3.2279668 0.56929463 -0.3698511 0.6839913 2.129457 |
37,193 | Difenoxin hydrochloride is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin. | 2.6846857 9.482493 0.4622929 -4.212751 -0.60118186 -6.965725 -12.582669 2.2035377 -9.014017 6.7056293 7.94509 -3.9498382 2.6952019 7.194435 3.7604797 -2.4037418 8.776381 3.0037003 -9.804158 6.795763 -5.4635124 1.6526458 -3.93743 -9.9079 -1.8667094 -2.3800614 -2.810975 11.666311 -3.7762418 -8.052812 -2.2669203 -1.0189359 2.090435 3.5907228 2.1479774 1.1490747 7.6626477 5.6160493 -0.64536875 -1.653219 -7.493529 1.8960198 9.8778925 -4.4637046 -5.913679 -4.632533 9.733753 -5.216469 -4.51132 0.29243425 11.918615 -0.08613984 4.0435505 1.1481711 -6.328233 0.9929119 -2.9758244 -3.1783621 -6.6580043 0.5175616 2.092187 -2.313015 -1.1101294 9.747043 0.56868994 5.1714215 -4.0958233 -4.512938 -0.028426178 4.5886626 -3.0953796 5.0811405 -4.780702 2.092659 -1.4970978 -1.1262994 -1.766241 10.449408 5.9906697 8.823466 3.1246278 -2.534706 1.9215815 5.5238276 -5.2523475 -7.2391143 5.385885 -5.561509 14.405485 0.86834085 1.8654755 -12.571802 -2.8061762 3.1694598 1.2618092 3.7806866 -2.8404691 -1.2432742 -10.31069 1.4108775 -2.3428721 -3.0560546 -5.232684 -2.8742194 0.56474364 5.7422166 -0.35666704 -6.3959427 1.5567167 6.16546 -3.1577566 -5.3224277 -4.7159343 -3.5540783 9.188012 -5.334729 3.1224542 1.7283357 1.4483461 7.8385105 0.4217809 -1.2792499 -6.5064006 -1.3154587 12.0225725 -11.167511 6.4701433 7.340882 4.615707 3.9606836 5.9498544 -1.5658636 -12.014616 2.7003794 7.31883 5.136306 -3.0994122 -6.1778855 0.36443758 3.1229856 -5.5786395 4.0715904 5.7226963 5.408882 12.671274 -10.468905 -4.844143 3.6537433 -8.068078 4.508527 8.92991 -9.778969 -12.43691 4.1667423 -0.670682 0.9990932 0.7888818 1.3967276 3.8215585 -6.970974 0.69376016 -1.1587241 -7.444266 -3.3607771 0.9904711 -2.4992745 16.192175 5.92804 -2.8801234 -5.021281 -1.6362569 -0.8511177 7.8135567 -1.3844483 5.9469824 -7.0910664 6.6270776 -0.574341 -14.268168 -2.1748154 9.535706 1.4724702 -6.96576 -1.9284301 7.557293 3.7368627 -10.925611 5.0621085 -3.1790662 1.2724954 13.750119 -0.43135247 -0.7573817 -6.7950506 -6.046919 -3.197487 7.662934 0.06670755 1.3491518 0.91514516 2.7847114 -11.058785 4.7040105 4.600906 2.6255832 1.3875542 2.3827503 -3.0883126 7.3142233 6.8220735 -2.4217565 9.852389 1.2449737 0.104818106 9.553891 1.6322331 -6.2144885 2.3162878 2.526391 -0.9531091 8.908672 -11.752147 -8.381458 -7.122747 -11.563625 -1.1698427 5.5861044 -1.388794 3.9375231 1.135047 2.3768435 12.983135 5.7899733 -1.3831937 -1.8563421 2.1085768 -4.1584926 2.5915086 -1.2906029 -4.3950696 1.7780638 -8.39861 -5.7505245 0.7058868 -6.198762 -4.523637 4.1969566 0.55859864 -11.015482 3.8024025 2.6504376 11.164322 10.479915 -1.6549289 -5.1524487 2.3636005 5.9273667 -9.453314 1.8164729 -8.820139 -5.9733305 0.749049 -9.787626 0.00752379 -7.4768405 -6.321703 -3.0171285 -0.36923537 4.2326083 5.291314 2.98189 -3.9778762 1.2937398 16.16112 16.899708 -7.40114 0.15847811 8.880688 -4.7409077 -4.137457 -13.287908 -13.284299 -13.301597 6.902278 4.3462143 -3.1573527 4.9142575 -4.1694345 6.239383 1.4462807 5.5638046 3.8596032 12.751044 -2.7791758 2.661798 -8.857904 0.73102504 0.5019136 3.048545 6.206366 |
72,193,647 | Malvidin 3-O-(6-O-(Z)-4-coumaroyl-beta-D-glucoside) is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, a polyphenol and an aromatic ether. It derives from a cis-4-coumaric acid and a malvidin. | -3.824166 8.8465 1.0420274 -5.335555 1.1487098 -23.055626 -10.340886 1.3526636 1.0222373 3.9138086 16.074848 -16.603388 0.6244793 21.885187 15.093898 -0.9029949 9.931786 -1.816184 -29.850126 14.43475 -6.4480066 -13.881648 0.5546817 -14.346405 -3.3442776 0.7333156 0.7294484 18.291592 -3.8254986 -5.764943 1.6322131 -2.6316023 7.8921595 9.043182 8.30113 5.886764 0.20273685 7.507314 3.4857645 -2.9753299 -7.0093575 5.520832 -2.781763 -11.868734 4.6846485 -5.6171455 11.39251 -6.0161753 3.0245607 17.692083 13.769474 -1.2226567 6.78906 6.4465785 4.237787 3.5449984 -11.759893 -1.1042645 -5.566835 -2.3810892 -5.659913 -6.365027 -5.2720633 6.9773827 -2.0512109 -2.8275948 3.0912268 2.5663476 -0.92109966 1.4681273 7.3188686 0.89256835 -5.7064385 5.146053 -5.3621216 -7.9217386 -20.462658 22.989862 13.2074375 13.929499 -1.9517156 -10.690112 -2.9520078 0.9420542 3.8417761 -3.3321877 -1.1844991 -4.8981805 20.083578 -8.112393 -2.724525 -12.246196 0.9378075 1.0563102 4.360609 -0.6904214 7.7557073 1.1105154 -8.428076 -0.41858116 5.5393476 -12.251836 -17.17691 -5.063411 9.949744 5.403457 -0.26669568 -9.406324 6.331863 -0.20441818 -9.203022 -1.5042336 -5.859558 -3.4753869 19.125525 -9.693531 0.5753908 2.68919 8.052208 13.069534 12.301943 -0.6958775 -10.7678175 -5.353723 15.690414 -21.503119 13.96778 14.174292 -13.106729 5.6197267 2.986231 2.3926113 -18.345428 5.10887 24.648582 11.8031845 -0.4733595 -9.3793 12.265246 17.245747 -8.192139 -1.6674732 -2.4387753 7.1713037 25.825264 -17.445543 -6.0316186 6.3952346 -13.27486 3.6429424 17.450415 -3.3035154 -25.806076 6.28218 -5.137414 10.20366 15.169478 4.5989146 9.025427 -15.428632 -13.448407 1.8536887 -3.9935217 -5.011579 18.215002 -5.894749 27.263933 12.113129 -6.914262 -7.13744 4.2301273 9.742669 13.305658 -3.5569496 3.511156 -0.43880746 12.980714 6.229982 -9.532034 3.522888 3.302694 -2.6608593 -18.723108 -6.3772664 7.9339447 -5.0233107 -9.071042 0.5361367 -1.2670672 2.4927633 9.822482 0.06936555 4.175016 2.828205 -8.437847 2.8693838 9.019091 -4.439694 0.012298629 -2.037094 4.750327 -12.150059 7.0481024 8.115785 1.6442245 -2.4509 -4.2559295 -2.3345284 8.748361 6.701145 -2.6096637 8.922581 -1.3639948 -3.1894078 5.262085 4.651789 -2.4917037 6.134128 2.4216523 -7.727617 4.266282 -11.531897 -11.2707 1.8351775 -10.83302 -4.760371 6.5273323 -2.7957122 3.4059906 -5.433871 7.457233 17.36017 4.4602823 -4.087594 -7.6208806 -0.3000059 0.20422079 1.2335906 -6.7824793 -6.83769 -0.81330127 -9.053467 -5.576095 -0.7401009 6.5717783 -0.5060062 3.1334038 -4.321994 -5.1076546 2.9278843 0.9321465 11.510878 3.9475212 4.0478516 -3.6704915 2.0136373 3.6161418 -14.464744 -0.9180404 -8.052613 -4.4522614 -11.342712 -7.6558237 5.3674016 -10.905536 -0.32658654 1.5884625 3.558969 2.806846 6.9090047 4.621751 -6.067258 0.4935022 17.149605 19.12503 2.4379895 6.2897363 7.1204205 8.201542 1.8844985 -13.627193 -11.062433 -9.134304 10.717193 13.092144 -9.6438465 7.1244717 -4.2559266 14.250956 3.6170382 2.2236068 0.22948253 17.478281 -4.0620155 6.2994585 -11.654919 2.2855618 -6.3180842 7.385424 9.016837 |
441,350 | Alpha-methyl-L-tyrosine is an L-tyrosine derivative that consists of L-tyrosine bearing an additional methyl substituent at position 2. An inhibitor of the enzyme tyrosine 3-monooxygenase, and consequently of the synthesis of catecholamines. It is used to control the symptoms of excessive sympathetic stimulation in patients with pheochromocytoma. It has a role as an antihypertensive agent and an EC 1.14.16.2 (tyrosine 3-monooxygenase) inhibitor. It is a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. | -0.88392276 1.5004914 -0.75293076 -1.5234759 -0.8376637 -4.2580504 -2.06353 2.239396 -2.7518253 2.6067235 2.393226 -3.5212095 1.8687478 3.0341065 1.6903962 -0.8678603 4.052583 0.6466234 -6.350056 1.9149883 -2.9140277 -2.806911 0.7127758 -5.9391594 -0.6293472 -0.4493166 0.12387396 5.10235 -3.021956 -2.0025654 -0.98551977 -0.27275473 3.2578564 3.8624465 -0.051940143 3.1511831 2.1250448 1.0080477 0.10884381 1.7862706 -2.1845496 1.1265855 1.4112282 -3.0470865 -2.413052 -0.96887887 4.838922 -1.444982 -1.1408046 2.8752863 3.2187538 1.5513381 1.5573444 1.69693 -0.03753832 2.623331 -1.6084232 -2.537295 -1.1927867 -1.3728799 -0.5180218 -2.5280604 1.0532944 2.3351398 -0.75100726 0.24643457 0.9055735 0.29760763 -0.3701839 2.7674437 0.8828255 2.4910517 -2.6819828 1.8961523 -1.2104673 -1.578692 -2.1716084 2.5789719 3.5643377 2.8555977 0.32397395 -1.7962725 0.44914633 0.5232291 0.68842816 -1.8473728 1.4187118 0.7119644 4.156943 -0.7067124 -0.8663835 -3.9185975 -0.06998528 1.5538354 0.5166172 0.8561777 1.2169951 0.3085573 -3.4077964 0.6662939 0.97150826 -0.9088923 -2.5158982 -1.7169799 1.8839736 0.2868891 -1.0343918 0.29421565 1.9158616 2.320827 -2.1493707 -2.9615934 -3.6766264 -2.012013 2.3128393 -1.9307282 2.6397152 0.18792924 0.65355796 3.0861576 -0.21366604 -0.34433204 -2.7892892 -1.6095532 2.1855109 -2.762847 2.4245732 5.0269704 -0.35680312 2.357878 2.603749 -0.019178852 -4.4079223 0.578048 3.6350186 2.1773336 -1.6545377 -0.39157617 3.9640431 0.81810164 -2.5492268 -0.68986577 0.5078618 3.1209533 6.7964015 -6.7030573 -2.0314476 2.1032736 -4.5448427 2.1214268 4.4099474 -3.997154 -5.9854183 2.004373 -2.0690055 2.2591238 2.9281373 1.5109854 1.2751106 -2.7753353 -1.411462 -0.3004704 -1.790194 -2.371671 1.5678381 -1.4428762 8.182394 3.7454524 -1.5585359 -3.1297028 0.34174794 1.6231111 4.083669 -0.3936584 2.2031126 -2.8610897 5.078429 1.6301358 -4.735227 0.14930496 5.002 -2.7742136 -4.151226 -0.7609852 2.9697888 0.59745747 -3.4713643 1.2073039 -0.11264265 0.7703058 4.6301856 -0.32477075 0.94427055 -1.6722417 -1.7515095 1.3203764 2.2221897 -0.8870437 0.12130453 -0.8722457 -1.773124 -5.1644673 1.6129907 1.4056071 -1.2848786 -0.80599743 0.26928243 -1.0045847 3.7016594 1.5718756 1.0448642 4.0428176 1.0117999 0.40690362 3.326102 1.8771882 -3.2344198 2.2853034 2.0642104 -0.83857864 1.7637054 -4.5902896 -4.1564627 -0.27970302 -6.1363773 -0.78245103 2.1692126 0.21577209 -0.31067416 -1.3358654 2.1723251 6.133837 -0.22132559 -0.9362636 -1.4265187 1.4574525 -0.17621228 0.6198714 0.1426709 -1.4238526 1.1222128 -0.6311865 -0.9558635 0.29133794 0.25369382 -2.066658 0.9008716 -0.4943958 -3.0085263 1.2937026 2.2539039 5.130418 1.4825766 1.4589971 -3.4666963 -0.12318314 1.9992055 -3.308585 0.48591816 -2.6413794 -0.60467005 -1.734325 -3.2079623 0.16326414 -2.861454 -1.3444773 1.356059 0.8475865 1.3067478 1.5376002 0.2717499 -0.191672 0.40211564 4.7521133 6.0534277 -2.9494717 -0.54636246 2.715734 -0.9428471 0.18071294 -5.161262 -3.9409654 -3.8457885 2.456089 2.8534489 -2.583871 1.9786075 -0.34740552 3.7074962 1.0400449 3.8091993 -0.69515103 4.873294 -2.0736086 -0.28930902 -4.3727903 1.6131971 1.6297336 2.4401155 1.8121028 |
11,186,921 | 4,6,3',4'-tetramethoxyaurone is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin. | -5.5197916 3.3745365 -1.1026803 -1.3664017 -0.75654 -7.528373 -7.440077 -2.2714822 -1.4868942 0.43537253 11.250749 -10.399379 2.2049348 16.575232 7.801509 -0.61070997 3.7176774 1.8906608 -13.30649 7.7075806 -0.68050325 -3.1001441 3.1303282 -5.83315 -1.7433509 -1.045786 -3.090259 11.6784 -1.6162438 -3.5656 3.6104898 -2.2485585 5.011407 5.262308 1.2580105 5.1481986 -0.07772218 3.1852129 1.5869424 -3.5658734 -0.2987639 3.9973702 -2.0394666 -9.066837 4.583667 -8.652012 7.8793364 -7.3653593 3.509038 3.4321506 7.474774 -3.4376264 4.1169724 4.740294 -0.33399764 1.6844265 -5.623441 -4.14733 -3.8123045 -2.5558648 -4.964432 -0.6883036 -6.1478 5.50943 0.98911333 -4.2862306 1.9093745 0.4504378 -0.006635368 3.3750474 3.1604416 -1.0649596 -0.4796734 2.0473864 -2.392076 -2.7929966 -10.260158 12.973175 9.51267 9.933098 0.30064708 -5.4265685 0.10218185 0.44290957 1.7014257 -1.7411599 -4.070865 -7.1859126 12.804431 -3.964115 -3.9729908 -4.981159 2.7413938 -0.40767848 3.3436713 2.8389666 3.4222665 0.96718717 -1.9810977 -0.50345874 -0.0013312623 -9.052671 -7.5314527 -3.317758 2.6864429 4.429651 1.4859259 -9.957834 3.5217204 2.9459546 -3.730374 -3.4671037 -6.716812 -2.6080863 7.5582294 -1.231264 1.8775678 -0.07281061 2.1851504 4.249662 6.146336 -0.6658467 -3.0538106 0.011194991 9.801257 -11.824944 8.19802 4.6886735 -5.5824504 3.1436343 3.3254156 -0.2841629 -10.260472 0.6885619 10.299836 6.5864353 -0.6575435 -2.4600413 3.1236436 9.141896 -4.6954217 -0.57955325 -3.7511232 1.9433331 9.974335 -8.151215 -3.0109732 0.504804 -5.635875 2.572298 8.087929 -3.3099327 -16.676714 4.4856944 -1.9385579 4.2539682 5.5581136 -0.9094682 1.9989921 -8.552199 -5.1322846 1.1658882 -2.271637 -1.9949558 11.605434 -3.6763644 9.513795 8.27378 -3.5167134 -3.8984945 2.2631671 2.5823038 5.268737 -2.7927034 3.4172704 -2.4718215 4.854612 2.2291567 -4.547742 2.608711 3.700661 -0.3297338 -6.931965 -6.0441065 3.9139988 -4.018665 -9.366561 4.3489122 0.7096678 0.87185407 1.8073094 -2.5058038 2.6671426 -0.97664297 -4.359446 -0.42333364 4.389494 -5.337004 1.3314378 -0.020004332 3.5778608 -5.8072367 3.200394 3.1972256 1.9283384 0.53662056 -3.407705 -2.9899573 5.078973 2.1085372 -2.177638 6.7507286 2.1946077 -2.0258293 5.0084357 0.875744 0.2648359 6.566852 0.6168023 -1.7210557 6.0728936 -8.524292 -6.3537097 -0.31479865 -6.944979 -2.5510747 7.710459 -4.587371 1.4560643 -4.865546 4.9090304 11.70362 2.767416 -5.1942635 -1.8017526 0.12626633 -3.6420813 0.51571465 -1.2217615 -2.7133024 -0.3050981 -5.7562604 -3.934765 -1.3137633 0.29319826 -1.3865356 4.181957 -0.8503563 -3.35313 0.5024526 -0.4690483 6.412316 7.616819 0.22724122 -3.5437295 -0.9306291 1.9041394 -4.629932 0.07886204 -6.862813 -1.8949344 -7.6819177 -6.5387044 3.3131838 -6.5050507 0.9366342 -1.7116785 1.8816199 -0.5577742 4.3862414 2.1853302 -6.1795287 2.2489803 9.466661 9.4868355 -3.4882858 5.401938 7.3085856 4.2131248 -1.9157219 -13.314027 -6.9898267 -10.176546 9.380766 7.8555474 -4.143775 5.4716654 -0.46219182 7.44292 -0.07700837 -0.46007323 2.698821 8.916575 -3.9567547 4.8818974 -3.4733148 0.101430774 -0.94586444 2.1361017 8.872602 |
86,289,099 | 2,5-epoxy-2beta-hydroxy-8alpha-(2-methylbut-2-enoyloxy)-4(15),10(14),11(13)-germacratrien-12,6alpha-olide is a guaiane sesquiterpenoid isolated from Elephantopus mollis and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, an enoate ester, a guaiane sesquiterpenoid, a tertiary alcohol and an organic heterotricyclic compound. It derives from a tiglic acid. | 3.2665117 8.17652 -2.8090322 -0.76052195 -7.5656676 -5.5374017 -6.030404 -2.102399 1.8219244 7.376543 6.538347 -2.5074542 1.1531379 10.357817 0.1666239 -2.0391939 11.529778 -2.176591 -12.846702 5.762094 -0.75277627 -8.695782 -9.362631 -0.9763806 -9.064319 -2.5412037 2.233709 13.03918 0.3495545 -3.041156 1.9233907 -4.039872 -1.8284445 6.4533105 11.097402 -2.4982746 -0.057682306 5.7703533 -0.50292015 -3.207652 -2.112714 5.3600936 5.922979 -4.247011 -1.4312185 -9.740917 -0.7882693 -2.8882859 -0.6456851 3.8597488 9.537523 -5.322621 3.821446 2.5767071 3.7254753 6.923693 -4.3719053 3.9627702 -1.8158629 -0.3006386 4.358165 -3.7441869 -5.0613427 14.905388 -3.3510203 1.0294713 5.4496202 4.5652795 4.7510614 -1.3741488 -1.4842669 3.0055819 -7.169106 -0.088449344 4.1963797 -0.78834915 -9.237917 12.153605 4.646454 7.7420797 -6.6230526 -1.5933236 1.3143032 8.604336 2.0280478 -6.7946925 1.55904 -5.325896 11.444959 -4.4088736 0.27482134 2.4795594 -2.5604997 3.853148 -6.272684 0.73076636 4.2829285 0.26216877 -0.97978187 -3.7139301 6.8239694 -8.278857 -9.255517 -0.77375484 4.3601213 5.413805 -1.1206126 -6.771865 -2.2891836 4.881428 -1.5811838 1.4879086 -0.5009671 -1.9813238 5.951034 -3.8193352 -2.8676965 -1.679675 7.1311793 4.9845977 -0.15898407 1.7810445 -2.3064928 -3.2214274 5.5251627 -11.642409 9.729292 0.91623133 -2.914604 7.568828 1.7813636 0.17998762 -11.62445 6.1403885 13.264585 0.9502755 3.0785983 3.623239 8.823284 8.988494 -1.7526901 -2.5204399 -1.9482907 4.4958477 5.5444703 -7.3201947 -5.002171 6.0894365 -6.96362 -1.7201123 -2.6218126 1.095955 -11.5826 5.8561497 5.070127 -1.4274923 5.639517 6.944777 5.4182715 -6.8009124 -9.135466 3.4993544 -2.6693163 -4.410491 -4.163146 -0.4539405 14.066245 7.44517 -9.469518 -2.9825675 -0.5245793 7.0638213 2.218505 0.99806976 -3.9712481 -1.9720488 5.023416 7.730824 1.4076461 3.560426 -2.55852 1.9775866 -8.308922 -1.8029146 3.3624763 -2.774125 -9.863024 1.5492568 5.9394712 0.65170324 5.2952447 5.872991 2.0299366 -2.3709311 1.4902829 1.6482607 10.471059 -1.5093353 4.7786875 6.699384 0.98696935 -2.4432135 3.5800943 10.02137 2.996851 -0.999958 4.4497666 -3.4095376 5.3524437 4.6777754 2.392142 -0.8693151 -1.4613667 -9.578016 1.4106876 3.124733 1.0768082 -3.0825114 4.1739335 3.014867 2.3576357 -2.590272 -1.6409223 4.9451685 -6.8772874 -3.3313184 -3.356199 0.32295695 -0.0802113 5.6673145 4.030885 1.3958241 5.173576 -2.287664 2.2354429 2.152834 2.071546 -1.4785179 -5.8183265 -8.506846 -1.8101351 -2.846737 -5.3636713 -2.209293 -1.7251422 -3.9576004 -1.4643763 -0.4481466 -4.4403496 -5.8434815 3.8291147 4.597142 -3.0659723 2.9280944 3.2480958 5.2599382 3.8415153 -5.078957 0.3234189 1.3789698 -6.1191573 -2.1177177 -3.253333 -4.6807923 -6.358522 -2.1673923 2.3903422 -0.027004994 4.343877 -0.5648778 -2.0281024 -3.4029207 -0.3775605 7.655775 3.0065396 -2.6066213 0.78493005 5.082292 -0.7921343 -3.7585614 -15.907791 -1.3943298 -5.5381737 5.631849 1.2715261 -5.5182147 -8.814599 -1.2806864 7.3883243 2.9534922 3.977913 -2.9008238 13.385618 2.4872494 -2.3542519 -11.581464 4.3090773 -4.3471875 0.8626922 8.558394 |
1,349,907 | Methimazole is a member of the class of imidazoles that it imidazole-2-thione in which a methyl group replaces the hydrogen which is attached to a nitrogen. It has a role as an antithyroid drug. | -1.5615892 1.6136923 -0.22966167 0.7092968 1.2390169 -2.542452 -1.2930964 1.7729497 0.40974402 0.3032192 1.2748545 -2.2766368 0.78298587 3.4398239 0.44192192 -0.54547775 0.76147026 1.1221008 -2.6309452 2.9434783 -1.7123117 0.97951525 -2.4128363 -0.7319854 -0.6933124 -0.709856 -0.7522734 0.633977 -1.2076198 -2.0913389 -0.063746676 -0.6308831 0.5214406 0.95613384 1.0920137 0.75790286 2.1177578 0.2812603 0.09960141 -0.82596505 0.869947 0.9723175 -0.61963224 -0.35578132 -1.8313992 0.055578083 1.9612164 0.021170469 0.33515388 -0.48492178 2.0295675 -1.5423214 0.75833124 0.49059615 -0.9234349 -2.5311706 -0.51852137 -2.0714219 -2.4138317 -0.57559305 -0.55242825 -0.27404013 1.1022073 1.38316 -0.9022507 0.5658504 -2.2067523 0.7521347 -0.14114788 -0.43636882 -0.69408524 0.61819625 -1.4979132 -0.52473325 -0.74071604 0.1927489 -2.392265 0.47882992 1.5801456 2.2141602 1.4034328 -0.09435201 0.44749576 2.256189 -1.6580834 0.4142386 3.0262926 0.13714325 1.07191 -1.6847212 -1.351014 -0.6866433 0.9383132 0.08740117 -0.9239442 1.1588521 -0.4241621 -0.45997477 -0.643821 -0.5165169 -1.4286208 0.03561655 -1.5755256 0.64250267 1.2388757 -0.3124522 3.0190449 -1.4744327 -1.4631716 3.3767028 0.64708793 -2.173382 -1.5682648 -1.7420176 2.3398051 -0.78577197 1.6221931 0.68399805 1.2106515 1.5884203 1.0504026 -0.8810721 -1.7288073 0.5559608 2.1541338 -1.7250218 3.3367872 0.9695998 1.6538312 3.008009 1.841081 -0.23236297 -3.1773853 1.7444044 3.5687516 0.08240524 0.9988159 -1.0939783 1.6126024 3.8047724 -0.002526015 0.5174927 1.9713346 0.93654484 3.2618399 0.3827754 -0.77687615 2.3973289 -1.8529881 1.202295 2.3124595 0.07947549 -4.957591 -0.49323168 -0.3064822 -1.2418059 1.2756327 0.58359903 2.2251325 -2.6316867 -0.4572883 -0.2019156 -4.2140546 -0.2587331 1.2001636 -3.158296 3.7434704 1.6577348 -1.2991325 -0.5076588 -0.1188733 -0.9954511 2.716397 -0.46571222 1.4346147 -0.90947187 0.733525 0.7269983 -0.13868445 1.2615428 1.9069351 -0.76229 0.29374415 -1.0732256 2.7982924 -2.9270608 -1.919838 1.0896984 -0.96569055 -1.1010187 5.15378 -0.78250015 -0.80483615 -0.60773575 -0.7777519 0.6223193 0.6090298 -0.88757753 -0.54898083 0.040487535 2.6118836 -2.5573838 1.2618105 -0.028063519 0.6026262 1.8406438 1.8850533 -1.5716823 2.0622947 1.7121633 0.056610256 2.2608697 1.3504659 2.0485737 1.788317 1.491725 0.026442949 2.1877666 -1.447254 -1.3463242 1.0362861 -4.7470903 -1.2151685 -1.7186065 -2.5741963 0.016547315 0.08943551 -1.842642 0.9432303 -2.1763518 0.059876695 1.9114197 0.21288212 0.39714384 -0.6994964 -0.9709342 -0.50287247 0.14002864 -0.061870664 0.2886228 1.861064 -3.1173792 -2.163032 -0.6993779 -0.0946386 -0.84365594 1.307379 -0.01391539 -1.5083191 0.8321196 1.9748284 1.989759 2.0916853 -0.08476065 -1.2298388 1.1857505 0.38918304 -2.808822 -0.27963424 -0.99462295 -0.479948 -0.21240747 -3.131568 0.009069383 -2.495048 -0.18427274 0.122171104 1.0788873 0.97292674 1.4150054 1.4689045 -1.073571 0.633155 2.6103616 2.9936962 -1.3781734 2.5217829 1.0245869 -1.5021225 -1.3728328 -0.43203518 -1.734817 -3.0585778 1.4894058 1.0692708 -1.5519514 0.14482395 -0.62128925 0.45041966 -0.16247192 0.89418125 -0.43926445 2.691114 -2.096455 0.32114464 -1.4129999 -1.1734034 0.60363466 0.98118234 -0.04445684 |
101,623,311 | 1-palmitoyl-2-linoleoyl-3-oleoyl-sn-glycerol is a triacylglycerol 52:3 in which the acyl groups at positions 1, 2 and 3 are specified as palmitoyl, linoleoyl and oleoyl respectively. It has a role as a Caenorhabditis elegans metabolite and a mouse metabolite. It is a triacyl-sn-glycerol, a triacylglycerol 52:3 and a linoleoyl containing 1,2,3-triacyl-sn-glycerol. | 7.876837 13.319394 5.7777853 -17.801086 2.0735617 -11.622072 -10.263252 12.653491 -15.238668 10.98306 17.95837 -17.372272 7.112626 -7.570608 -3.4968712 -10.583404 1.6517634 16.987766 -23.435284 -1.9483528 -9.460158 -5.36303 3.1494033 -30.098324 -7.437273 16.516092 1.4569359 23.832134 -15.381755 -14.458842 2.3047028 -13.478242 -5.205921 13.335885 20.845514 14.558039 -10.352711 32.663914 -3.6879234 17.45785 -3.5220387 -22.022089 -2.767638 -8.04265 -24.72571 1.0275114 -5.8756924 9.129474 -3.7003255 15.078456 19.285229 11.0838585 15.6769285 14.3414345 10.8086605 -18.358727 2.3422437 -3.3146977 0.7525751 -7.9717774 -4.243193 -26.505018 0.21132676 32.101818 13.923597 2.800227 0.18537636 -4.000595 13.051602 -8.188854 1.4189875 -4.3844504 -12.845004 13.716914 -5.7298865 2.87346 -5.3746247 17.484978 6.185529 5.049818 -16.030396 -2.3260686 2.0319974 19.92487 5.6496687 -0.2599692 6.3874807 7.8609614 30.823496 -18.671288 7.4278073 14.891273 16.992403 -3.506858 -0.10438122 -3.6695652 5.1878443 -0.9444606 14.363424 16.481731 12.869927 9.604655 -12.716359 -2.0638802 -24.272087 13.469292 4.1695156 0.6050243 9.211447 22.868711 -10.689414 11.689606 -23.57047 -5.6576896 0.38698173 1.8854483 -8.45311 11.8675165 16.156504 22.777662 30.932241 6.7050257 -9.275702 -1.7737745 13.509033 -41.451134 19.63946 29.74584 1.6005135 20.35631 29.063786 -18.765884 -10.121566 10.992201 19.37832 -6.854473 9.958786 7.6118436 32.59416 3.3550334 -16.073069 2.3925846 0.7666248 11.079973 26.430172 -39.96385 -11.735088 26.638618 -21.808088 2.2869062 5.258534 -0.3362258 -19.124323 6.776625 -11.9629 8.742286 12.469714 26.346447 39.211018 -4.4216094 -28.783546 7.860174 -12.512118 -18.445002 20.2357 2.5452085 13.460319 25.525745 -13.54931 19.179735 11.034111 21.5939 -4.5904665 5.4374137 -5.741981 -0.3707304 34.03385 11.784758 -29.52302 -28.788723 3.6031399 4.4872403 -11.92804 3.5650544 18.253708 11.277849 -6.640287 1.8263168 12.748121 21.618954 4.186258 33.361156 -4.378536 -2.19149 0.971748 3.9392905 7.1275816 17.530933 13.461318 6.0333104 -15.729991 -0.7929619 8.156642 7.5597925 5.2975245 -17.791185 2.738965 -0.9224854 1.5943943 1.6589286 -13.010861 -0.41310787 15.494581 -24.981188 2.8264487 -4.33523 -13.123672 -8.889007 23.54621 -8.558165 -9.166147 19.382359 -15.90404 12.939786 -46.802383 8.848506 -14.512909 0.6650532 -16.29527 16.927872 5.4032397 5.669511 -11.944401 -15.08794 4.0521326 3.1876576 30.914553 -1.8839189 -13.901883 -2.111261 -3.6490598 -5.8644843 8.436523 -6.46495 5.430298 9.152496 4.723997 -4.235627 -10.178838 23.514929 17.039145 -2.5342982 -3.9603798 2.7183745 6.2475977 -9.229216 18.489405 -17.487274 -17.707954 -11.609861 6.962244 -14.876609 -3.1638386 -11.909133 14.351877 0.57471025 2.8714213 -14.969906 19.72207 -8.666126 -13.789774 -9.7643 4.093064 7.403433 0.78564763 31.401627 -9.819471 -9.159687 19.926826 -11.040716 -14.895325 1.9251186 -9.06561 -4.269128 21.601337 14.817901 5.367614 -8.455893 16.753078 16.15513 20.48382 7.0156436 16.047434 -1.005734 11.74949 -14.885962 13.846584 -0.6491591 8.091241 12.113272 |
Subsets and Splits