CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
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19,315 | 7-octen-2-one is an methyl ketone that is octan-2-one carrying a double bond at position 7. It has a role as a metabolite. It is a methyl ketone and an olefinic compound. | 0.25631878 1.0613595 0.15266512 -2.7057264 -2.0475452 -0.28821754 -1.2552783 2.4289124 -1.8206655 3.2615135 1.6412624 -1.3245715 1.4009054 0.04095328 -0.29622114 -1.5411853 2.6110802 0.017976075 -2.6884987 -0.04189293 -1.4145397 -1.234876 -1.5915098 -3.8038175 -1.4677296 0.2486504 1.0544395 4.017379 -1.9278985 -2.13541... |
16,760,198 | (R)-imazapic(1-) is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is a conjugate base of a (R)-imazapic. It is an enantiomer of a (S)-imazapic(1-). | -0.38328356 4.387089 -3.070054 -4.2843533 -3.6025124 -1.5541553 -4.9547205 2.9973488 1.6998745 0.5430969 3.8397694 -6.024012 1.7717265 8.641548 1.7804027 -2.997298 2.0537467 0.1461325 -8.515627 1.7421093 -4.0107927 -4.937537 -1.1710386 -2.5335953 -3.6828268 -1.2891762 -0.8391861 5.646838 -2.8341708 -7.0377197 0.8280349... |
969,462 | (S)-donepezil is a 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxyindan-1-one that has S configuration. It is a conjugate base of a (S)-donepezil(1+). It is an enantiomer of a (R)-donepezil. | 0.1706132 6.3884864 -2.0542703 -3.0491216 -1.0506375 -5.4956293 -10.768932 0.8580755 -3.9513633 3.8575954 7.3404455 -8.043247 -0.8377805 13.314816 3.160722 -1.0544727 7.3199873 2.058894 -9.0885 7.5040836 -4.5965366 0.2826082 -4.2119303 -7.956022 -1.7155784 0.2050041 -1.7159978 13.330638 -3.1385324 -2.4491181 2.189117 -... |
129,626,618 | (13S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoate that is the conjugate base of 13(S)-hydroxy-(14S,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (13S)-hydroxy-(... | 3.6648486 7.7200265 1.786794 -4.6393366 -1.9078783 -6.8902793 -5.343576 2.6325605 -6.3868823 5.673534 8.825178 -6.235552 1.7926667 1.6201475 0.45617792 -4.457463 3.0069287 3.9527059 -12.47843 2.7756553 -3.397109 -4.6433144 -2.4240534 -8.977236 -5.2375646 6.585223 2.458791 10.525447 -3.9297798 -6.8244295 0.10301158 -6.3... |
50,986,167 | 5-methylphenazine-1-carboxylate is an iminium betaine consisting of phenazine carrying carboxylate- and methyl substituents at positions 1 and 5 respectively. It is a phenazine and an iminium betaine. | 0.7522785 6.1109486 -1.6947504 -3.6027212 2.1859865 -5.202148 -6.493398 3.9468684 -3.6826787 2.9515622 5.3156104 -5.000924 -0.30856782 7.4747176 3.7341862 -4.46813 0.65725935 0.7218952 -6.9807186 2.9039643 -4.187367 -2.246037 -1.7944161 -4.591325 -0.30152723 -0.17143178 -1.451942 4.0327187 -0.053519413 -6.1558013 -1.44... |
54,693,753 | 4-hydroxy-6-undecylpyran-2-one is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and undecyl groups respectively. It is a member of 2-pyranones and a heteroaryl hydroxy compound. | 0.6327877 1.5939511 0.7887939 -4.3540816 1.7330585 -3.5215096 -3.1555684 5.1429935 -3.2216375 2.2797444 4.970765 -7.7219477 1.3943251 3.0875564 1.45569 -3.2212512 0.74991226 3.1161768 -8.43411 0.4802642 -4.367305 -4.8192916 0.43197247 -8.763263 -0.049401566 4.054278 -0.50753605 6.240062 -4.5989294 -3.9032724 -0.0442569... |
561 | 5-(methylsulfanyl)-2,3-dioxopentyl phosphate is an oxoalkyl phosphate, an aliphatic sulfide and an alpha-diketone. It is a conjugate acid of a 5-(methylsulfanyl)-2,3-dioxopentyl phosphate(2-). It is a tautomer of a 2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-enyl phosphate. | 1.1076933 4.686787 0.97512776 -0.41773525 0.5927961 -5.7923193 0.28619084 2.4105003 -0.7965889 4.0911694 2.9681473 -4.014591 0.30500895 0.6600603 0.3543026 -1.3562819 2.4796815 -0.6152228 -6.795553 4.2322564 -3.9082668 -5.279662 -4.771296 -4.45274 -3.6665037 3.366931 1.1863225 5.4544783 -3.0155547 -4.4054914 -2.748868 ... |
9,813,901 | Asn-Met is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-methionine. It derives from a L-asparagine and a L-methionine. | -0.79695755 2.9358041 -0.46433917 -4.476142 1.5363308 -7.4859576 -1.1483471 2.33351 -3.404091 2.1176593 2.3464036 -6.894661 0.08870824 -2.2421217 -1.4908054 -2.9894521 -0.38287356 -2.4620142 -7.3917885 3.6155915 -5.2765126 -4.5932665 -2.7447743 -5.9412045 -1.9922853 3.2946389 2.3508325 3.846283 -3.305046 -6.443068 -0.6... |
135,857,564 | Sideretin (oxidized form) is a member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. It is a member of p-quinones and an organic heterobicyclic compound. It derives from a sideretin (reduced form). | -2.0449338 2.6908472 -3.3119354 -1.5481288 -2.3345654 -3.9387522 -2.8494356 1.657342 1.3826109 0.24904935 5.19275 -5.9690175 0.3828519 9.380301 2.606765 -1.7567791 3.753164 1.9527204 -9.08689 2.7691004 -1.0480282 -4.055074 0.0702551 -2.0847304 0.058510587 -2.2842023 -1.3419243 6.537376 -1.9930772 -3.0664828 -0.31950146... |
71,581,257 | (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z,20Z,23Z)-3-oxohexacosahexaenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chai... | 9.4816475 28.464722 5.8579493 -11.1584 4.569314 -29.649391 -9.388773 14.615726 -6.0782337 21.453276 30.032303 -19.428041 4.7429447 10.725225 8.688267 -10.729074 14.50511 6.460291 -44.45768 17.382639 -17.977655 -18.369745 -17.407604 -24.249111 -21.710592 12.519215 6.621966 29.704273 -11.402609 -19.57748 -0.21018028 -6.5... |
65,544 | 6beta-hydroxyandrost-4-ene-3,17-dione is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It derives from an androst-4-ene-3,17-dione. | 4.489395 5.800079 -3.8920085 -0.7241691 -4.266644 -5.333594 -5.8921285 -1.4415652 2.6891065 7.481996 6.758385 -5.878172 -0.6615705 13.118757 2.8035357 1.2465069 10.598226 -1.3675032 -9.394629 6.5615993 -5.37464 -8.708755 -7.523408 0.25377727 -6.9729357 1.183975 -0.9184076 12.93505 0.1037369 -5.36476 0.2904706 1.8972449... |
49,852,309 | CDP-4-dehydro-3,6-dideoxy-D-glucose(2-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of CDP-4-dehydro-3,6-dideoxy-D-glucose; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-3,6-dideoxy-D-glucose. | 4.088205 13.345475 -0.048248082 0.526728 2.4150481 -18.779757 -2.0304053 6.9620085 10.00806 6.017293 6.254961 -7.6341496 -6.9418564 12.604871 1.8682722 -4.1774945 4.9151506 -1.6813136 -22.585485 10.195124 -9.896962 -13.20276 -11.611088 -3.217443 -10.291093 1.9928396 -2.2777042 9.550475 -1.5285251 -8.092358 0.02204308 -... |
1,794,426 | Chlorogenate is a monocarboxylic acid anion that is the conjugate base of chlorogenic acid; major species at pH 7.3. It has a role as a plant metabolite. It derives from a (-)-quinate. It is a conjugate base of a chlorogenic acid. | 2.7790585 5.8611407 1.1465966 -5.156475 -3.8650777 -11.548746 -2.2870474 1.3259379 1.8502007 4.5294104 8.942786 -5.5597987 0.74157125 6.2763295 4.3394904 0.8515398 6.852659 -1.4136057 -12.580029 7.65996 -3.741153 -10.723734 -3.6108334 -5.4723315 -3.403211 0.015029132 4.39576 9.719793 -1.7196822 -4.2427745 -0.37342015 -... |
4,357 | N-cyclohexyl-N'-(4-iodophenyl)urea is a member of the class of phenylureas that is urea in which a hydrogen attached to one nitrogen is replaced by a cyclohexyl group and a hydrogen attached to the other nitrogen is replaced by a p-iodophenyl group. It is an organoiodine compound and a member of phenylureas. | 1.4562997 2.8352125 -1.280452 -5.2787232 0.055468623 -2.5656288 -3.5950427 2.9649813 -5.111379 2.043449 4.098132 -3.1098297 0.4859418 1.8937773 0.4684325 -0.7608509 4.1614256 -0.09470592 -3.4979143 4.497007 -5.28152 -2.410033 -4.354867 -3.9421718 0.07866289 0.41520193 2.083993 5.849638 -0.6264326 -2.9093237 1.8416414 0... |
25,203,042 | 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion is conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite.... | -0.20434031 2.690161 2.7290769 -5.286245 -0.9606705 -5.916665 -3.0427206 4.1618485 -1.4710097 2.2155993 4.6525764 -6.068584 1.8545706 2.9172888 -0.49402618 -2.9609318 -4.4695807 1.4913651 -5.445866 2.24872 -8.840067 -4.829158 -6.8815007 -6.352489 -3.1072488 4.144572 1.260396 3.6707063 -2.3216026 -4.672068 -0.4166883 -5... |
9,794,588 | 2-methyl-6-(phenylethynyl)pyridine hydrochloride is a hydrochloride salt obtained by reaction of 2-methyl-6-(phenylethynyl)pyridine with one equivalent of hydrochloric acid. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 r... | -0.06647664 5.884401 -2.7234228 -1.5827208 0.6573974 -2.5379841 -8.38241 1.4756935 -4.174661 3.1356156 3.2194965 -2.8483398 2.4693017 5.9214635 1.7964908 -3.441974 3.0119607 1.7498093 -8.023858 3.0355659 -0.38441008 1.0309745 -0.24423635 -4.036107 -0.80647117 -0.7654853 -2.1309326 4.8175645 -1.7038677 -5.5035305 -0.855... |
3,058,754 | Deracoxib is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3, and 5 by 4-sulfamoylphenyl, difluoromethyl and 3-fluoro-4-methoxyphenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation ass... | -3.712366 6.3153863 -5.906503 -1.6899016 3.4553332 -9.442286 -13.5885515 1.742522 -4.3150764 2.2277548 8.573952 -10.565681 -1.6802015 13.932755 2.546705 -2.5117695 3.1323986 0.022582293 -13.775897 8.6306505 -9.577877 0.3494125 1.5507883 -6.932663 -1.9814795 -1.0329621 -0.65027344 6.8742657 -2.6672783 -2.1511931 -0.6480... |
1,150 | Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptamin... | -1.835674 2.9495192 -0.98262435 0.12381896 2.9671044 -4.025238 -4.166465 2.3394299 -2.408155 1.0296235 0.73835135 -2.2387662 0.9620052 3.8863766 1.6968877 -0.4962068 1.664459 1.837823 -5.2287946 2.651641 -2.7130692 -1.1044116 -0.59296286 -3.7893724 0.3068122 -0.2270016 -1.0923306 3.6930776 -1.867758 -1.878609 -1.799343... |
11,954,189 | 6-decylubiquinol is a member of the class of hydroquinones that is 2,3-dimethoxyhydroquinone in which the hydrogens at positions 5 and 6 have been replaced by a methyl group and a decyl group. It is a member of hydroquinones and a member of methoxybenzenes. | -0.05313851 1.2682323 -0.22657952 -3.7372115 0.18942682 -3.1225538 -2.6939735 1.7704165 -1.0903254 0.78853446 7.8659215 -9.079256 1.3214437 9.3194475 3.410465 -1.1562914 3.9639726 1.6082816 -11.185726 2.7661386 -2.6283116 -5.2620044 2.0681963 -8.6178665 -1.4776169 2.2576504 -0.07026014 10.239308 -4.133926 -2.3055997 2.... |
5,275,508 | Methyl farnesoate is a member of the juvenile hormone family of compounds that is the methyl ester of farnesoic acid. Found in several species of crustaceans. It has a role as a crustacean metabolite. It is a juvenile hormone, an enoate ester and a fatty acid methyl ester. It derives from a farnesoic acid. | -0.2379915 1.3579298 -1.4324648 -5.8255115 -4.094752 -3.3539636 -2.830036 1.04647 -2.5442934 5.0774155 5.9966846 -3.9835076 4.2839108 2.2370005 2.699432 -4.327786 3.1030211 -0.962083 -8.165513 -2.6535618 1.3197852 -3.4799216 -1.7984735 -6.6464715 -3.0362844 -2.031048 2.4860978 10.937642 -2.6171942 -4.651724 -0.7548914 ... |
101,616,678 | Cangoronin is a pentacyclic triterpenoid with formula C30H44O5, originally isolated from the bark of Tripterygium wilfordii. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid, an enone, a cyclic terpene ketone, an enol and an aliphatic aldehyde. It derives from a hydri... | 8.411215 6.8937917 -2.5719554 -3.2453225 -8.914616 -2.8081393 -4.433374 -1.5199792 2.71553 10.245146 14.182846 -10.268688 -1.8097064 15.877432 4.0930963 -0.83638334 19.212566 -2.2042406 -12.085424 6.046423 -2.7792788 -15.449435 -10.127344 2.3104982 -10.323845 2.7190597 -0.32352662 18.55804 -1.7994473 -9.859448 2.728715... |
10,181,133 | Cerevisterol is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6beta... | 6.5449996 9.4447565 -1.5996373 -5.2131133 -8.040239 -8.924285 -7.131297 -2.9470792 -0.16815974 9.239296 8.472085 -9.651544 -2.156233 13.879606 4.245936 1.6563759 10.068186 -3.5513608 -12.638911 8.006483 -8.828038 -11.670671 -9.171447 -2.3250449 -12.350922 3.5700254 2.06927 18.653217 -0.7606292 -7.572003 3.1791244 -0.24... |
115,224 | Thiacloprid is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thia... | 0.83417654 4.3004384 -3.537728 -1.6003151 0.3030389 -0.3616691 -7.296733 0.6733399 -3.512733 2.019998 3.5901015 -3.8137388 1.4772182 4.4024506 0.2355524 -1.239566 3.0185246 2.2343633 -6.5122724 3.4801052 -2.4412196 2.0301516 -2.7137299 -4.3871894 -2.3796947 0.16792619 -1.8747199 4.668472 -1.7180395 -3.7518697 -0.269295... |
71,581,081 | 2,3,4,5-tetranor-15-oxoprostaglandin F2alpha is a prostanoid that is prostaglandin F2alpha which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has a role as a metabolite. It is a prostanoid, an oxo monocarboxylic acid,... | 3.174483 5.585235 -0.049776413 -2.8554952 -0.8013253 -6.186701 -2.9555125 2.7314322 -1.6275315 4.505111 3.4035547 -4.791085 -0.6731043 2.302695 0.17532219 -0.59751093 5.056848 0.16361597 -10.397519 4.0985384 -3.6364222 -7.699656 -2.6367958 -7.1223817 -4.523123 5.0840926 3.726871 8.841198 -1.7343192 -5.224983 -0.8634599... |
5,280,398 | 4-fumarylacetoacetic acid is an oxo dicarboxylic acid and a beta-diketone. It derives from an oct-2-enedioic acid. It is a conjugate acid of a 4-fumarylacetoacetate(2-). | 0.8031455 1.7558501 0.41730362 -3.1564877 -1.9201571 -6.373295 -0.83801126 2.5010777 -1.784389 2.2708545 3.9923425 -4.0327425 2.3934238 -2.198902 0.16667917 -1.6949207 2.9829595 0.258791 -5.7700734 3.404539 -1.398109 -5.748323 -0.7264143 -7.0728025 -2.0072749 1.7756188 3.6319818 6.382539 -2.8385196 -5.0306163 -2.376172... |
86,280,045 | Phthalocyanine is a tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is a tetrapyrrole fundamental parent and a member of phthalocyanines. | -2.6232495 16.357082 -6.022268 -4.414833 4.0555115 -8.669774 -16.64179 8.803449 -6.2777185 5.4903316 10.010836 -10.633822 2.426264 20.779213 7.147906 -9.147335 3.8869345 5.516811 -19.021221 6.4793725 -8.806968 0.36902714 -0.23254952 -10.610366 -2.7469215 -3.0598998 -4.690313 8.30864 -2.2430031 -7.506292 -3.1181102 4.01... |
445,114 | Phosphoramidon is a dipeptide isolated from the cultures of Streptomyces tanashiensis. It has a role as a bacterial metabolite, an EC 3.4.24.11 (neprilysin) inhibitor and an EC 3.4.24.71 (endothelin-converting enzyme 1) inhibitor. It is a deoxyaldohexose phosphate and a dipeptide. | -3.2348707 9.278562 0.14118469 -5.1647754 0.32630712 -17.519136 -1.5022537 2.9402728 1.171899 2.2127593 3.8084023 -8.68333 -3.277362 8.881493 3.7494354 -2.3915906 3.5884178 -3.1483874 -19.89835 10.54874 -11.222533 -11.183882 -6.920494 -7.445636 -7.5356474 0.27244022 2.231667 9.091337 -2.8110585 -7.935866 -0.23679481 -3... |
46,926,193 | 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA. | 8.000191 19.59872 6.018493 -6.170269 4.8581657 -25.681522 -6.7518735 15.323052 6.8497353 16.612158 16.069252 -12.108504 -2.2766638 9.349332 8.613226 -11.270541 6.8142204 -1.8613465 -32.2668 13.526161 -22.425121 -21.464836 -20.660994 -13.695252 -16.940304 8.535796 3.0481791 17.15729 -7.4369383 -16.981834 -2.4824862 -3.6... |
46,224,595 | Colistin A sodium methanesulfonate is colistin A in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a polymyxin and a peptide antibiotic. It contains a co... | -12.767321 12.379749 -12.087637 -6.448306 0.7456131 -24.515427 -5.302929 14.3719425 -10.96398 14.373228 16.846703 -36.962322 -5.684202 0.7205893 -3.5074706 -21.025337 -9.784146 -0.18222022 -40.071957 11.270141 -41.373127 -26.17696 -17.812588 -30.572603 -13.673359 18.531738 15.879836 22.639496 -28.877415 -22.078514 -8.4... |
15,078 | Guanazole is an aromatic amine that is 1,2,4-triazole substituted at positions 3 and 5 by amino groups. It has a role as an antineoplastic agent, an EC 1.17.4.1 (ribonucleoside-diphosphate reductase) inhibitor and a DNA synthesis inhibitor. It is a member of triazoles and an aromatic amine. | -0.5227684 3.26987 -1.7627839 -0.17696485 1.2959332 -1.7332487 -3.4491155 1.4170064 0.5657658 1.4872051 1.5970168 -3.293251 0.19637565 3.229503 0.27618158 -0.7197706 0.7399792 -0.57659143 -6.121835 1.0822604 -1.2612257 -0.8446008 -2.0112166 -1.0787284 -1.9244113 0.12394407 -1.7102935 0.672936 0.047556497 -1.493706 0.84... |
71,926 | Amezinium metilsulfate is an azaheterocycle sulfate salt of amezinium. It is a sympathomimetic drug which suppresses noradrenaline reuptake and thereby elevating blood pressure. It is used for the treatment of low blood pressure in patients undergoing dialysis. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibit... | -2.304868 4.244328 -2.558486 -0.83906037 0.82079065 -6.689143 -6.52019 1.6081369 -2.8026457 3.7948558 7.3292675 -5.69885 0.4822876 8.27341 6.2391114 -4.7606893 0.4959833 -0.90371287 -10.580145 5.739664 -5.446883 -1.482085 -0.49687448 -3.552547 -2.25325 -1.5303378 -3.2199578 5.5755863 -2.6287158 -4.8811617 -2.3115647 -1... |
6,918,632 | Emodepside is a cyclooctadepsipeptide consisting of D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, N-methyl-L-leucyl, D-lactoyl, N-methyl-L-leucyl, 3-[4-(4-morpholinyl)phenyl]-D-lactoyl, and N-methyl-L-leucyl residues joined in sequence to give a 24-membered macrocycle. An anthelmintic, it is used... | -8.584405 6.823956 -16.219242 -0.44090176 -8.233887 -16.665579 -13.864315 6.2408686 -0.1825425 7.970007 9.75843 -30.292845 -8.609489 30.855951 -6.966428 -6.64631 13.539582 3.19175 -27.584402 12.091811 -21.513317 -6.9625664 -21.579948 -14.386157 -7.9214935 -5.7147636 0.55254775 35.499783 -11.592914 -14.35077 10.762952 -... |
46,224,605 | (R)-cyclopentolate hydrochloride is the hydrochloride salt of (R)-cyclopentolate. It is a cyclopentolate hydrochloride and a hydrochloride. It contains a (R)-cyclopentolate. It is an enantiomer of a (S)-cyclopentolate hydrochloride. | 0.951643 6.2167563 -1.9673585 -2.789736 -0.9557337 -2.8075855 -5.3675127 1.4453361 -5.765812 4.9704432 5.724193 -4.351373 -0.0679239 4.207859 2.343314 -0.21673316 4.011963 0.15624055 -7.248999 3.7786334 -3.5041413 -1.5631361 -3.062635 -3.8748872 -2.7115195 1.2823173 -0.7575463 7.5552483 -0.22415644 -7.067257 1.5853307 ... |
9,547,094 | 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-serine is a 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and stearoyl respectively. It derives from an oleic acid and an octadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-stearoyl-sn-glycero-3-phospho-L-s... | 6.319453 13.74348 3.762638 -13.64371 3.4683578 -13.570442 -5.4512634 12.797518 -8.758008 7.302978 13.917875 -16.01932 3.9962442 -5.928543 -3.7889972 -8.410045 -0.5719296 12.002702 -22.36826 1.8161013 -11.554781 -7.907568 -0.74580497 -24.454334 -7.7159114 13.382862 0.14193648 17.556597 -13.040462 -13.068671 1.6223502 -9... |
70,680,334 | Alpha-D-GlcpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc is a branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine... | -12.223295 24.321644 13.133606 -3.2660017 2.032843 -71.17955 9.271615 -2.2664957 43.08162 16.538397 -0.8814784 -16.656967 -35.53052 22.826962 19.619192 -10.343172 20.230417 -33.194122 -86.15074 41.09102 -21.8927 -56.0055 -40.95365 -17.295994 -31.885658 7.6623063 9.73135 23.283672 5.9457555 -22.719662 9.822896 -7.721857... |
86,289,194 | (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA. | 12.392526 26.621334 8.521436 -14.579141 5.960204 -27.89032 -10.811369 18.165424 -6.295563 21.109985 30.538042 -20.522232 3.4653518 7.442478 6.8575387 -14.750476 9.079248 7.9957666 -41.96482 12.156744 -21.841116 -18.396574 -16.51259 -28.092947 -21.613703 15.598145 5.6828833 29.489937 -14.354898 -20.71819 -0.5942895 -9.1... |
1,271,002 | 10058-F4 is a member of the class of thiazolidinones that is 2-sulfanylidene-1,3-thiazolidin-4-one which is substituted at position 5 by a (4-ethylphenyl)methylidene group. It is a cell permeable inhibitor of c-Myc-Max dimerization and exhibits antitumour effects in vivo. It downregulates c-Myc expression and upregulat... | 0.12639813 5.953623 -3.3606172 -0.59505093 0.48174325 -1.7698009 -3.6020885 1.9063694 -3.4509747 1.413703 4.20346 -5.16031 4.3703966 6.9777036 1.665006 -2.2417848 1.5217569 2.6659234 -5.3377624 2.8299668 -2.7286181 -0.1566032 0.4474353 -4.714727 -0.808478 -0.8077414 -0.41824368 3.4690602 -2.886719 -4.083239 -1.2575576 ... |
86,289,649 | (5Z,11Z,14Z,17Z)-icosatetraenoate is an icosatetraenoate that is the conjugate base of (5Z,11Z,14Z,17Z)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z,17Z)-icosatetraenoic acid. | 3.8214958 6.6149855 2.0700293 -6.1756964 -2.3386016 -4.4392896 -5.5660467 1.5715315 -9.044079 7.395865 11.094974 -5.179219 4.523506 1.0023223 1.0753175 -4.431325 4.393866 6.2800875 -9.8250885 1.5819322 -1.3774769 -1.4571489 0.24150541 -9.077673 -4.722823 5.9026475 2.0971127 11.223674 -4.215825 -6.2725334 -0.6904049 -6.... |
45,266,795 | 4-(18,20-dihydroxy-26-methoxy-25-methyloctacosyl)phenyl 3,6-di-O-methyl-beta-D-Glc-(1->4)-2,3-di-O-methyl-alpha-L-Rha-(1->2)-3-O-methyl-alpha-L-Rha is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnop... | -1.58606 13.785039 3.9122787 -11.968372 2.1815786 -30.592806 -6.07236 2.7523892 4.027115 7.218145 11.327534 -22.090612 -8.799075 18.83923 7.770022 -7.1491246 3.8183138 -3.404101 -45.26968 18.907173 -18.903154 -21.489187 -9.913854 -24.767775 -19.505743 10.96392 -0.19028741 28.013979 -7.0650835 -13.292575 7.893265 -8.749... |
7,172 | Synephrine is a phenethylamine alkaloid that is 4-(2-aminoethyl)phenol substituted by a hydroxy group at position 1 and a methyl group at the amino nitrogen. It has a role as a plant metabolite and an alpha-adrenergic agonist. It is a phenethylamine alkaloid, a member of phenols and a member of ethanolamines. It is a c... | -2.0430787 2.8376203 -0.5990353 -2.6553793 1.6445167 -3.0001643 -3.5227988 1.6691537 -3.9565487 0.85618603 4.3815136 -3.64968 1.5040075 2.6029973 2.5727425 -0.05158727 -0.1397152 -0.0860832 -6.058225 2.402347 -3.0031664 -3.5262916 -0.48237038 -4.243653 -0.1666812 0.5865276 0.8697185 3.6538944 -1.8393561 -3.0677156 0.41... |
15,817,745 | YoYo-1 is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+). | -0.72243446 12.350632 -3.7439044 -6.113752 17.252657 -16.006882 -19.335197 9.093119 -15.315744 8.0437565 19.848013 -18.843626 4.0617385 32.8024 13.851626 -13.467447 2.2063563 6.2991586 -25.49102 8.303695 -5.7010994 -5.4741974 -6.5662813 -11.63821 -1.1267842 6.933317 -8.271009 20.863045 -5.465117 -22.163277 -4.43387 -11... |
6,442,842 | Bifenthrin is a carboxylic ester obtained by formal condensation of cis-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropanecarboxylic acid and [(2-methyl-1,1'-biphenyl)-3-yl]methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is an organochlorine compound, an orga... | -1.4060268 6.7858567 -2.6743267 -2.4387856 -2.0914314 -5.83436 -9.678643 0.0053843707 -3.138393 4.792113 6.846485 -3.16444 -0.07174721 8.540684 0.2772494 -1.3889399 11.574574 -1.2959659 -11.521518 4.4161077 -6.9072533 -2.575651 2.4945235 -7.9357977 -4.3506002 -1.5073735 0.38424534 11.533067 1.1508412 -3.9069448 -4.6037... |
6,441,558 | Bacterioruberin is a C50 carotenoid that is a red-coloured pigment found in several Halobacterium and Haloarcula species. It has a role as a biological pigment and a bacterial metabolite. It is a C50 carotenoid, a tertiary alcohol and a tetrol. | 16.123878 4.9276648 6.587161 -14.698626 -18.663166 -13.536567 -12.63161 5.405649 -15.300092 26.083858 30.065735 -9.110549 20.567537 13.302843 11.278402 -14.846607 30.874119 0.76472145 -28.737347 3.4435675 -4.3085637 -14.354643 -3.2161298 -25.062603 -23.587645 -1.3453263 23.193872 44.23548 -13.081944 -15.999297 -5.09287... |
53,355,018 | Cochinensoxanthone is a member of the class of pyranoxanthones that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 3, 5 and 10, geminal methyl groups at position 2 and a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 6. It has been isolated from the stems of Cratoxyl... | 0.07913801 3.096383 -4.040569 -5.534659 -4.4942107 -8.3409 -6.183614 4.7248683 0.91494507 5.065574 10.278002 -10.5476465 0.50258344 15.181213 8.811948 -4.455449 12.492388 -0.89173466 -18.335196 -0.113918185 -2.7830071 -12.058438 -2.8379917 -7.73946 -0.7793784 -1.6332474 1.1098377 17.197159 -4.0965834 -5.578039 -1.14067... |
52,926,302 | Phosphatidylserine O-18:0/0:0 is a glycero-3-phosphoserine that is sn-glycero-3-phospho-L-serine substituted at position 1 by an octadecyl group. It has a role as a metabolite. | 4.2726655 9.731644 1.3448046 -7.5909057 3.904699 -8.400235 -1.9389651 8.409988 -4.423195 3.7335904 8.551152 -10.831679 0.32263434 -2.7579815 -2.5340173 -4.388227 -2.5287237 5.744257 -15.342829 2.6753476 -9.567005 -6.806023 -2.425116 -15.401914 -5.9848456 8.561736 -0.29676342 9.825724 -8.10785 -7.673038 1.2000809 -4.117... |
25,077,993 | Histrelin is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, 1-benzyl-D-histidyl, leucyl, arginyl, and N-ethylprolinamide residues joined in sequence. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant (particularly as ... | -2.0404994 22.887365 -2.449939 -28.585184 5.364202 -34.091015 -21.293495 13.48614 -19.720724 7.058871 20.03808 -27.838047 4.9099493 6.885554 2.2846735 -12.901292 5.600748 3.337314 -30.997744 19.26673 -29.767939 -9.233895 -15.930059 -26.485212 -10.055882 4.5414786 10.157223 23.77604 -16.790411 -23.159857 0.39228112 -9.2... |
86,295,177 | Thiocyclam(1+) is an organic cation resulting from the protonation of the amino group of thiocyclam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a thiocyclam. | 2.1426501 1.1469196 -4.8725667 0.34351614 -0.25699154 0.2963873 0.9044275 -0.68428564 -2.5996747 2.52116 -0.48310924 -0.029117964 -0.17239644 2.4407277 -0.8564144 -0.8859144 0.21571031 0.2308342 -1.0956657 2.9826417 0.13443896 -1.3731468 -1.8484269 1.5038122 -1.2334578 1.9170918 -1.7868038 -0.93467057 1.6382293 -3.1234... |
439,924 | N-ribosylnicotinamide is a pyridine nucleoside consisting of nicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a N-glycosylnicotinamide and a pyridine nucleoside. | -0.39986446 5.6958017 0.30678627 -1.5224478 2.477607 -10.2027855 -2.1043255 2.3440423 2.1620824 3.3960164 1.4283545 -4.6196704 -3.3001854 4.2164826 2.5927544 -4.105994 2.4063973 -2.9514096 -11.45949 5.124897 -2.101401 -5.7984614 -6.1295624 -2.8524587 -1.8237162 1.612652 -0.81044793 2.6551747 0.53731596 -6.0858436 -0.15... |
24,779,466 | 1-elaidoyl-sn-glycero-3-phosphocholine is a lysophosphatidylcholine 18:1 in which the acyl group is at position 1 is elaidoyl [(9E)-octadec-9-enoyl] and the hydoxy group at position 2 is unsubstituted. It has a role as an epitope. | 5.205239 8.655352 2.942876 -7.1679964 5.0979815 -7.552137 -3.3867881 6.8812346 -5.0506473 5.878354 10.677604 -8.879299 2.4702153 1.8381733 -0.118608296 -6.280128 -1.043887 6.292372 -16.40109 1.5981176 -6.253023 -7.4755135 -1.7845311 -12.475684 -7.970082 8.604724 -0.28061908 13.397672 -7.5578537 -9.9172535 -0.08032804 -... |
49,852,316 | UDP-L-iduronate(3-) is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate and carboxy groups of UDP-L-iduronic acid; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of an UDP-L-iduronic acid. | 2.393859 13.332268 2.9119506 0.17094386 1.2285876 -23.040937 1.7737429 7.1930537 13.28783 3.3425632 4.293002 -7.734424 -7.461211 11.446232 2.2151027 -5.2742634 3.335824 -2.7757711 -23.51673 12.139396 -11.663437 -14.407136 -12.839971 -6.1844068 -10.970944 2.087077 -0.009534933 7.9699435 -1.850656 -8.437999 -1.8375224 -2... |
8,489 | 1-chloro-3-nitrobenzene is a C-nitro compound that is nitrobenzene in which one of the meta- hydrogens has been replced by chlorine. It is a C-nitro compound and a member of monochlorobenzenes. | -0.044930156 4.423228 -0.35521415 -1.7032663 1.1995422 -5.0068903 -5.549175 1.5730202 -1.5821365 0.9020862 5.0791945 -3.153671 0.41335475 1.8952751 1.0082037 -0.0738755 -1.0185015 0.25014678 -4.801208 2.698817 -3.8634443 -2.4638631 0.3859278 -3.1624823 -1.2513808 -0.47976533 -1.3745193 2.703524 -0.8632883 -2.3642573 -2... |
70,678,905 | Beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->4)-[alpha-D-GalN-(1->2)]-[alpha-D-Glc-(1->3)]-beta-D-Man-(1->4)-[beta-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo is an amino oligosaccharide ... | -18.465822 39.944527 10.524207 -8.784581 -1.4377105 -110.88946 10.712651 0.7401491 56.252792 28.311245 4.253653 -25.106232 -52.684 23.795452 24.485197 -17.335526 32.869347 -50.92556 -131.18674 62.90347 -37.32932 -88.24798 -62.49277 -26.089228 -46.39737 13.555142 17.290497 38.101746 6.7505927 -37.542793 14.397352 -14.62... |
41,909 | Metribuzin-diketo is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines. | -0.4716751 1.1843333 -2.7740493 -0.21621679 -3.0582645 0.93977827 -0.93961155 2.6826243 1.4747075 0.81898856 2.617286 -2.3782012 1.3319726 7.1460958 0.103102274 -2.1342344 5.681842 0.78014153 -7.34785 1.4126215 -2.5112004 -1.6073436 -0.24704629 -2.808104 -2.9458663 -3.1629293 0.38939476 4.1552863 -2.1961432 -2.5247662 ... |
72,193,753 | (R)-2-hydroxy-alpha-linolenate is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxy-alpha-linolenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, a (2R)-2-hydroxy fatty acid anion and a hydroxy polyunsaturated fatty acid anion. I... | 3.030908 6.12681 1.5818354 -5.590925 -2.0244584 -5.7460284 -4.231504 1.9291604 -7.9474487 6.0714355 9.819084 -6.503723 3.3323371 0.35079843 0.23762034 -3.4959908 1.7294502 4.7495356 -9.380737 1.832801 -3.3057365 -3.1642063 -0.18463075 -8.824896 -4.64662 5.5202627 2.2337842 8.752454 -3.9770434 -5.360037 -0.07041053 -6.1... |
129,626,612 | Alpha-D-galactosyl-(1->4)-beta-D-galactosyl-N-(pentacosanoyl)sphingosine is a digalactosylceramide consisting of an alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It is a digala... | 3.7447891 15.002817 8.105628 -15.441092 5.399388 -25.66244 -4.8405476 10.559788 -2.1318126 9.276855 10.929969 -19.80175 -5.6210485 -0.17016259 1.3340983 -10.010097 0.7388694 4.999292 -38.110703 7.4445515 -15.649306 -18.849413 -8.086269 -29.976406 -13.217147 18.518473 3.5519397 20.048588 -10.310375 -14.435614 4.853149 -... |
11,165,999 | Clionastatin B is an androstanoid that is androsta-3,5,8,16-tetraene substituted by chloro groups at positions 1, 2, 16 and 19 and oxo groups at positions 7 and 15 (the 1beta,2alpha stereoisomer). It is isolated from burrowing sponge Cliona nigricans and exhibits cytotoxic efficacy. It has a role as a metabolite and an... | 0.66119295 7.6856513 -6.356387 0.253676 -4.7710624 -3.5377462 -9.630279 -1.7662953 -0.06814633 5.4085326 6.537042 -5.232661 0.2508657 9.753714 4.2318892 0.38455442 7.045211 -0.28822267 -13.397151 5.4617095 -5.493253 -9.883404 -5.10201 0.2847563 -4.0277863 2.055246 -3.8300574 10.981078 1.8636755 -7.114437 -3.606058 -4.1... |
135,921,681 | GDP-valienol is a nucleotide conjugate consisting of CDP joined at the 1-position of valienol via a diphosphate linkage. It has a role as a bacterial xenobiotic metabolite. It is a nucleotide conjugate and a cyclitol phosphate. It derives from a GDP. It is a conjugate acid of a GDP-valienol(2-). | 1.0664134 17.325422 0.95761317 -0.15245384 3.2935958 -21.874367 -2.5393264 8.380431 13.683645 6.370598 4.056402 -11.372305 -6.0778894 17.692205 5.005461 -2.1614907 6.877561 -3.3768337 -29.199339 13.614954 -11.0616255 -15.542448 -15.709751 -6.4017696 -12.895828 2.4960577 -1.0746611 10.508127 0.29441023 -8.744719 1.89935... |
9,543,204 | Benzoylacetyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of benzoylacetic acid. It has a role as a metabolite and a mouse metabolite. It derives from a 3-oxo-3-phenylpropionic acid. | 4.263211 22.259523 3.333789 -6.5349684 7.049256 -27.90811 -4.739414 16.165283 4.3572855 13.669596 15.115827 -14.090456 -1.1686552 9.862943 7.40586 -8.299567 9.044547 -0.74062365 -34.553024 16.1018 -19.953066 -17.844027 -18.91565 -17.135769 -14.759596 5.414503 3.7055316 18.979605 -6.6989727 -15.724694 -1.793168 -0.95432... |
21,065,046 | 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anil... | -4.5804873 20.349127 -3.9041326 -13.586088 9.02065 -18.103941 -21.288372 12.35168 -14.001986 17.365396 23.693321 -18.337576 0.67851067 17.74908 14.832998 -14.951255 3.1018844 1.2958711 -29.12212 12.541734 -20.43058 -8.107033 -3.8908112 -21.71514 -5.316061 4.245199 2.9701095 18.549314 -9.042189 -16.118261 -3.139824 -0.6... |
72,341 | Tubulosine is a member of the class of beta-carbolines that is tubulosan bearing methoxy groups at positions 10 and 11 and a hydroxy group at the 8' position. It is an isoquinoline alkaloid, a secondary amino compound, a tertiary amino compound, a member of beta-carbolines, a member of isoquinolines and a member of phe... | 0.57495666 6.382747 -2.8721967 0.32761058 -0.9690003 -6.8361425 -11.11951 -1.8443917 -4.162264 3.004701 9.2286825 -11.801143 0.44084042 19.118256 5.6487484 3.4101956 9.77352 3.2416537 -11.694405 11.115393 -7.036003 -2.1870954 -3.0779402 -10.423282 -3.0828798 3.301499 -2.3047745 16.172009 -2.7532265 -0.7019161 3.0068448... |
22,386 | Pentan-2-ol is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane. | 0.34057498 1.1711559 0.05977171 -1.3503454 -0.38046116 -0.72948384 -1.0681634 0.41910896 -1.699575 0.70215183 1.6371372 -3.0467696 0.112610504 0.6777272 -0.4392104 -0.5209145 -0.35742736 -0.7714502 -2.7494862 0.23422465 -1.9661975 -1.7722818 0.05106783 -2.007436 -0.86093235 0.20444077 0.1031867 1.9777486 -1.086255 -1.9... |
183,559 | Tralopyril is a pyrrole resulting from the N-dealkylation of the ethoxymethyl group of chlorfenapyr. It is the active insecticide of the proinsecticide chlorfenapyr. It has a role as an acaricide, an insecticide and an antifouling biocide. It is an organochlorine acaricide, an organochlorine insecticide, an organofluor... | -3.827678 3.5907478 -3.8437922 0.49901265 1.8599762 -2.964687 -9.294414 -0.16762322 -2.130926 0.92023134 3.483421 -3.2184289 -0.11458017 9.545631 -1.4578611 0.8178364 6.33905 -0.2145659 -13.233595 4.9542747 -6.6466427 1.0313851 2.6950085 -6.341644 -2.7570102 -1.8566734 -1.5829644 5.5140376 1.525061 -1.2437309 -2.790477... |
92,136,170 | Alpha-Neup5Gc-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc is a linear amino tetrasaccharide comprising an alpha-N-glycoloylneuraminyl residue, an alpha-N-acetylneuraminyl residue, a beta-D-galactose residue and (at the reducing end) an N-acetyl-D-glucosamine residue, linked sequentially (2->8), (2->3) and ... | -6.320137 16.933558 7.592988 -7.7222037 -7.8759727 -37.141754 2.6897018 -1.7565024 15.228364 9.058105 5.5935693 -9.851385 -14.33927 4.6205454 4.9520907 0.6112124 11.705827 -13.499525 -41.72429 23.287664 -12.855614 -36.161953 -22.334377 -12.446225 -11.9090395 6.532464 11.272431 15.330422 1.2998692 -15.83691 7.0606575 -1... |
6,451,159 | N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide is a monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. It is a monocarboxylic acid amide, an aromatic ether, a member of monofluorobe... | -2.4929805 6.6951203 -1.4334769 -3.3352938 3.388773 -7.0571575 -10.478986 1.444396 -6.45231 3.6300652 7.9823723 -5.3427243 0.024128206 7.13538 -0.76327074 -1.4709339 4.1709423 -2.3109908 -11.649122 6.91193 -11.852235 -1.3884554 2.7325053 -9.055171 -3.7056656 -0.6101946 2.4887528 5.9995403 0.25985622 -3.0911093 -2.51694... |
168,038 | (22S)-22-hydroxycholesterol is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. | 5.96728 5.9481936 -2.5112686 -3.8586147 -5.1248355 -8.482757 -7.1577673 -0.8061689 1.0305688 9.120154 6.6089816 -9.658939 -2.1000614 12.263003 2.2659738 1.4061506 7.633528 -4.4878163 -9.905644 7.205999 -10.482216 -9.35796 -10.107562 -3.1473012 -10.439101 3.425347 1.3752341 17.379341 -1.7888994 -7.7655134 2.2981677 1.38... |
8,271 | Mephobarbital is a member of the class of barbiturates, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by ethyl and phenyl groups. It has a role as an anticonvulsant. | -0.92750615 5.1168656 -2.9001553 -0.42856196 -1.9048079 -2.4251976 -3.8383048 1.7286003 -1.198076 0.792644 2.8286755 -3.9494824 1.300578 6.4364667 -0.30873513 -2.4567764 4.0294194 2.6971262 -5.671504 2.488122 -2.3357837 -1.3849015 -0.7023556 -1.459986 -0.72666204 -2.773282 -1.7071263 3.6334877 -1.9724829 -5.8197 -1.717... |
91,825,733 | 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-). | 10.212809 24.796713 -0.94119644 -5.637073 1.4996488 -28.43082 -7.8183 11.956559 8.113157 19.66272 21.29954 -17.797066 -0.9541657 20.713276 9.453616 -6.049969 17.587025 -3.3865962 -38.446762 21.003046 -23.81003 -23.417757 -27.118677 -14.003642 -22.984457 6.391981 2.750274 29.733145 -6.1728144 -18.397999 -0.18059556 3.49... |
3,702,657 | Hydrogenselenite is a selenium oxoanion. It is a conjugate base of a selenous acid. It is a conjugate acid of a selenite(2-). | -0.016642421 0.7455901 -0.8528526 0.52321017 -2.8790386 1.0669258 2.1134405 0.49382684 0.02447391 0.35348135 1.1057943 -0.071540534 1.1390969 -0.7472806 0.86407757 -1.3425457 -0.50242764 -1.2285335 -1.4320531 1.3051819 -1.6865172 -0.5347575 -0.97756994 -0.39589623 -1.9253123 0.11778205 -0.76761436 0.40578058 0.40258276... |
74,603,325 | Carboxyibuprofen(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of carboxyibuprofen. It has a role as a drug metabolite. It is a conjugate base of a carboxyibuprofen. | -0.31473953 2.5124097 0.44320217 -4.62106 -2.559415 -6.8739624 -2.337084 2.235754 -3.4428968 2.036274 4.679775 -6.014399 0.997015 1.7857518 -0.46637154 -2.2997518 -2.4384956 -0.24569911 -4.3202076 2.1934795 -7.583868 -3.985084 -2.620483 -6.164042 -0.9860363 0.7453722 0.9456585 5.1323037 -2.2382662 -4.3033576 -1.3809996... |
6,537,101 | Trans-coniferyl alcohol diacetate is a phenyl acetate that is the diacetate derivative of coniferol. It is a monomethoxybenzene and a member of phenyl acetates. It derives from a coniferol. | -0.55694604 3.97865 -0.042591587 -3.1550484 -2.2886784 -6.5161824 -5.3532367 -0.20417285 -1.3601904 3.409359 8.883287 -4.649933 3.0302262 5.827768 3.7873225 -1.7251955 2.8768296 0.54187596 -8.934829 3.5672228 0.29581946 -2.7365174 0.50460166 -5.224149 -2.6113954 -2.6088076 0.56903523 9.236065 -1.5816349 -3.4207637 1.58... |
50,909,838 | Heptosyl-(KDO)2-lipid A is a lipid A derivative having an L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo moiety attached to the free primary hydroxy group of lipid A. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It is a conjugate acid of a heptosyl-(KDO)2-lipid A(6-). | 8.216333 42.784813 13.938535 -31.905617 3.5175197 -63.14735 -5.748346 25.838305 0.21333355 20.725779 24.118168 -43.15428 -13.835038 -3.2493703 -1.870658 -16.392815 8.658386 8.448538 -84.50451 29.60027 -39.44977 -53.24291 -23.45058 -59.427757 -27.396267 32.36265 11.608157 48.69033 -21.668734 -35.20613 11.400776 -29.7477... |
71,768,142 | (R)-2-hydroxyhexadecanoate is the R-enantiomer of 2-hydroxyhexadecanoate. It is a 2-hydroxyhexadecanoate and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexadecanoic acid. It is an enantiomer of a (S)-2-hydroxyhexadecanoate. | 2.200747 2.7083979 1.4200634 -5.513731 0.56770355 -4.8062797 -1.4139487 4.8682175 -4.2094097 2.7767189 4.113744 -7.3067994 0.8833329 -2.9555585 -2.395331 -3.5210664 -2.6704779 3.2817075 -6.5372505 -0.4497954 -5.941243 -4.573109 -0.60701644 -10.406588 -2.042423 6.0950427 1.2755529 5.4272904 -4.327738 -4.3534446 0.212247... |
637,203 | (22E,24R)-ergosta-7,22-diene-3beta,5alpha,6beta,9alpha-tetrol is a 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has a role as a Chaetomium metab... | 6.390443 9.043927 -1.3075774 -5.4985204 -8.779366 -9.407612 -6.570232 -3.1078749 0.51235634 9.560734 9.538589 -9.608958 -2.1390364 13.991789 4.476176 1.5251987 11.055897 -3.6956475 -13.969232 8.407925 -8.38081 -12.880928 -9.679041 -1.2041744 -12.238772 3.558929 1.8822176 17.858225 -0.90389884 -8.020059 3.1115346 -0.921... |
44,441,888 | 3-hydroxyoctanoyl-CoA is a 3-hydroxy-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxyoctanoic acid. It is a 3-hydroxy fatty acyl-CoA and a medium-chain fatty acyl-CoA. It derives from a 3-hydroxyoctanoic acid. It is a conjugate acid of a 3-hyd... | 5.8120856 21.584162 4.0335283 -6.73379 7.617823 -25.579525 -2.7843235 15.570259 4.716931 13.260376 14.971449 -15.918608 -1.8239363 8.5548115 5.5091734 -8.104565 7.116079 -1.0267226 -34.69597 15.001046 -20.96441 -19.039171 -18.315624 -17.515293 -16.559874 6.901352 4.624608 18.354158 -7.819431 -14.9783325 0.37730503 -0.8... |
439,968 | N(2)-succinyl-L-arginine is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid It has a role as an Escherichia coli metabolite. It is a conjugate acid of a N(2)-(3-carboxylatopropionyl)-L-arginine(1-). | -0.5431362 4.263342 -3.2849145 -4.9394927 0.47087592 -7.2410207 -3.260503 3.8087912 -4.6610727 4.0181804 2.310136 -8.380275 0.7189384 -4.1278996 -1.7149624 -4.4763293 1.8415806 -1.0919521 -8.700428 3.0626144 -3.77435 -3.5296621 -2.5477102 -6.6848516 -1.2084179 2.4214013 1.8668996 3.862096 -5.0722027 -6.9983597 -1.65189... |
71,581,242 | (11E)-octadecenoyl-CoA is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11E)-octadecenoic acid. It derives from a trans-vaccenic acid. It is a conjugate acid of an (11E)-octadecenoyl-CoA(4-). | 7.388332 22.460144 5.1472597 -9.927682 7.8844047 -25.895153 -4.484003 17.950289 1.9597037 15.642662 18.085396 -17.825794 0.6542262 7.4768085 5.207108 -10.396527 7.8509374 3.4857347 -37.94563 13.3813095 -21.028112 -18.606653 -18.292784 -23.382563 -17.600443 11.63415 4.4603877 23.12114 -10.50918 -16.76346 0.51026034 -2.7... |
54,691,348 | Novobiocic acid is a hydroxycoumarin that is the aglycone of novobiocin. It has a role as a metabolite. It is a member of benzamides, a hydroxycoumarin and a polyphenol. It is a conjugate acid of a novobiocic acid(1-). | -1.3716152 3.6143093 -4.4071946 -5.9309344 -1.4511056 -6.3695936 -4.5668044 5.5414805 -1.4460936 2.3662174 9.048283 -8.491584 3.1865976 12.054005 7.6005416 -2.8972442 8.629288 -0.059804693 -15.253546 2.505094 -3.5851474 -8.65655 -0.094536066 -8.428303 2.324901 -2.9179509 1.5855428 12.826775 -4.436571 -4.782528 -1.01199... |
70,697,851 | Lancifodilactone F is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a g... | 5.935326 4.531415 -0.7205795 -2.9028845 -8.666273 -4.8825135 -2.664211 -0.58964014 1.3985531 9.815452 7.727448 -6.6837 -1.6817715 10.151633 1.545815 0.56487834 13.668007 -1.5905731 -10.938021 5.166833 -7.717814 -10.526173 -8.134499 -2.5437572 -10.343871 2.0950234 1.2967784 18.138481 -1.7346996 -6.6377606 2.065259 1.863... |
71,448,961 | 3beta-hydroxyatractylon is an organic heterotricyclic compound that is (4aR,8aR)-8a-methyl-4,4a,5,6,7,8,8a,9-octahydronaphtho[2,3-b]furan substituted by a methyl group, methylidene group and a hydroxy group at positions 3, 5 and 6S, respectively. It is a sesquiterpenoid isolated from the plant, Atractylodes lancea. It ... | 6.228879 6.6559696 -1.7707968 -2.441288 -3.146079 -1.2102214 -5.8904376 0.4597326 -0.023777261 5.0439878 4.945465 -3.9081986 -0.8061881 10.74983 1.8951969 -0.2833724 9.582332 -1.2734861 -7.4377046 3.8868437 -2.386671 -6.35642 -5.613394 -0.24724688 -4.407813 0.43135664 0.27082825 9.20319 -0.27134606 -2.9145317 1.7137681... |
129,626,677 | (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoate is a bis(hydroperoxy)icosatetraenoate that is the conjugate base of (5S,15S)-dihydroperoxy-(6E,8Z,11Z,13E)-icosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5S,15S)-dihydroperoxy-(6E,8Z,11Z,... | 6.583194 8.781897 2.108358 -7.343089 -2.1052718 -10.974878 -4.8340764 3.3927622 -8.98418 7.559743 12.651929 -8.953764 4.5720797 4.959834 2.4782186 -6.15441 4.489901 4.4923306 -13.816807 5.8200912 -6.0465164 -5.50035 -3.3212857 -10.798262 -6.382406 6.9221635 6.4315042 15.2076845 -6.8975573 -7.247639 -3.671715 -5.611001 ... |
6,476,390 | Camelliol C is a triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua). It is a triterpenoid, a monocyclic compound an... | 1.622297 2.9180052 -3.596442 -8.69292 -5.5226235 -2.3101008 -5.323077 4.6419716 -1.2971947 9.967669 7.0687304 -7.990142 4.3178473 8.733611 5.5256157 -6.2640924 8.928821 -1.160012 -14.1958885 -5.1284122 0.72922957 -9.836087 -5.6937428 -8.803779 -5.7291055 1.3844087 3.1661694 20.136562 -4.226595 -9.402734 -0.8287154 -0.0... |
25,171,947 | 1beta-hydroxy arbusculin A is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotr... | 3.3043933 5.1640897 -1.716246 -0.71192133 -3.5481606 -3.8340757 -4.094963 -0.8125327 2.726574 5.9365683 5.4763994 -4.788822 -2.3854773 9.362216 0.9664605 -0.5002961 10.301977 -1.9086597 -8.504763 3.3385742 -2.4455154 -7.9374795 -7.472711 0.61834764 -6.6099253 1.2211516 0.426946 9.8316765 1.2787127 -3.749751 2.17325 -0.... |
54,564,570 | Tyr-Ser is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-serine. It derives from a L-tyrosine and a L-serine. | -1.734691 4.004135 -0.010180652 -6.0509543 0.6284251 -8.148157 -1.9761515 3.1397505 -3.7792363 0.99849606 4.6954126 -6.614971 0.64337915 1.6158057 0.47963205 -1.9978325 -0.05995222 -0.12205995 -8.476826 4.301754 -5.719679 -4.7339473 -1.8942307 -6.201903 -0.13708618 0.8357854 1.5440803 3.076972 -3.0905764 -4.4978127 0.0... |
71,728,432 | 5-bromo-4-chloro-3-indolyl beta-D-galactosaminide is an indolyl carbohydrate that is the beta-D-galactosaminide of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organochlorine compound, an organobromine compound, an indolyl carbohydrat... | -3.8031356 4.946756 -0.6537789 0.77548295 2.2484484 -12.430787 -4.0194235 0.66366374 4.03788 0.34042916 0.8751584 -5.492786 -3.751509 8.2550125 4.7516685 0.38572466 4.8729544 -2.1661727 -18.130554 8.127406 -5.6925516 -6.8756504 -3.1128955 -5.7052135 -3.6549516 0.8608134 -2.3573284 7.064379 0.22042769 -2.5636156 -0.4208... |
91,493 | 6-phospho-D-gluconic acid is a gluconic acid phosphate having the phosphate group at the 6-position. It is an intermediate in the pentose phosphate pathway. It has a role as a fundamental metabolite. It is a conjugate acid of a 6-phosphonatooxy-D-gluconate and a 6-phospho-D-gluconate. | -0.029713668 9.382527 0.32534215 -2.0224504 -2.4208376 -9.997899 -1.7737641 3.29903 -0.06540865 1.5093718 5.3614397 -6.401476 -1.8447374 3.3866851 -0.0001039356 0.2664147 -0.18531284 -0.8216765 -11.871199 5.7284884 -6.9172754 -7.099322 -3.7490137 -4.5818768 -5.061399 2.8328695 1.2469475 3.810851 -2.4863653 -6.1235814 0... |
444,635 | 3-O-sulfo-beta-D-galactose is a monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has a role as an epitope. It derives from a beta-D-galactose. | -1.6212778 3.4802265 1.3201073 0.7848157 0.59631425 -12.633806 0.3044307 -0.24584225 6.276656 2.7225277 1.187175 -3.8176985 -5.244316 4.9618826 4.1514425 -2.241779 1.9532819 -4.0238724 -13.275167 6.7643633 -4.6243076 -7.41986 -4.7559943 -3.2206178 -4.254154 0.0678875 0.47642043 3.592204 -1.4539696 -1.7488021 -0.1941656... |
10,465,398 | 9-hydroxyundec-10-enoic acid is a hydroxy monounsaturated fatty acid that is undec-10-enoic acid which is substituted by a hydroxy group at position 9. It has been isolated from the leaves of Corchorus olitorius, also known as the medicinal foodstuff moroheiya. It is a secondary alcohol, a hydroxy monounsaturated fatty... | 0.8020687 3.6071181 -0.4351449 -3.6777098 -1.0887969 -2.9629626 -1.8729931 3.254982 -3.2447405 2.8285003 2.0049794 -4.680143 0.8234263 0.50291085 -0.7630722 -2.0860882 1.5891738 0.7611306 -5.4910254 1.6975924 -3.6166425 -2.6497738 -1.3204803 -6.683991 -2.6654146 2.9590218 1.5871239 4.822227 -3.5287948 -3.1843421 -0.652... |
22,544 | Chlordimeform is a carboxamidine, a formamidine insecticide, a formamidine acaricide and a member of monochlorobenzenes. It has a role as an antifeedant. | -1.1787119 2.544581 -4.895067 -1.0110099 -0.7877076 -0.6537745 -3.8904254 1.1234818 -3.1812773 1.9866931 4.8868237 -4.723651 1.9351585 4.8370185 3.468408 -0.5708852 2.1164455 -1.4705548 -8.902933 3.3325903 -2.2968237 -1.6817205 0.5601176 -2.5586889 -0.34036496 0.22182047 -1.5573936 4.1849084 -0.08170968 -6.531012 -0.33... |
21,932,272 | 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones. | -0.83837783 4.3479633 -1.5848318 -3.011796 0.24770483 -7.8877835 -3.827053 1.5110211 -1.9072416 1.2238994 6.768479 -6.2457848 1.9034925 9.060493 5.100825 -0.4010465 5.690384 1.964317 -10.484096 3.7318158 -2.0561142 -7.5177236 -0.28033155 -4.1642966 1.8171798 -0.86050534 -0.8926303 7.30546 -2.1255941 -2.5338564 -0.72827... |
124,072 | Tetrahydrocurcumin is a beta-diketone that is curcumin in which both of the double bonds have been reduced to single bonds. It has a role as a metabolite. It is a beta-diketone, a polyphenol and a diarylheptanoid. It derives from a curcumin. | -3.474194 2.1946094 0.78998494 -4.653965 0.99235713 -8.655022 -5.4831223 2.879045 -2.9844995 3.0440354 7.9048986 -9.805792 3.2114727 9.258606 5.701166 -1.9604688 4.5556955 2.546188 -10.988311 5.6480465 -4.148748 -6.263799 0.8113041 -10.640985 0.2631011 1.9086561 0.8755233 11.531273 -4.5297265 -3.6848037 -0.3722581 -3.8... |
11,679,800 | Ginsenoside Rd is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is (20S)-ginsenoside Rg3 in which the hydroxy group at position 20 has been converted to its beta-D-glucopyranoside. It has a role as a vulnerary, a neuroprotective agent, an apoptosis inducer, an anti-inflammatory drug, an immun... | 3.0162659 11.905737 6.233359 -3.4390619 -6.5788617 -27.705015 -0.20944412 -0.9305308 19.598297 15.944828 7.83227 -13.421396 -15.302003 23.480356 10.821527 -3.866227 24.647345 -14.099773 -43.659164 16.014364 -10.313495 -30.58193 -20.747585 -8.076998 -23.259142 4.711529 2.8726773 27.28883 1.9926647 -13.251457 4.796402 2.... |
9,904 | Nandrolone is a 3-oxo Delta(4)-steroid that is estr-4-en-3-one substituted by a beta-hydroxy group at position 17. It has a role as a human metabolite. It is a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an anabolic androgenic steroid. It derives from a hydride of an estrane. | 5.4216805 5.937509 -3.05698 -0.95523983 -2.9053557 -5.0072336 -6.430025 -1.5476989 1.9100627 6.453393 5.66473 -5.0946293 -1.6027052 11.82313 1.7575768 1.6546665 9.415174 -1.2952443 -6.944438 6.610355 -5.9224052 -6.225765 -7.9783792 -0.91537213 -7.401791 1.743123 -0.51458466 12.851547 0.97977746 -3.4956625 0.9424475 2.0... |
86,287,502 | (R)-3-phosphomevalonic acid is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 3. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-3-phosphonatomevalonate(3-). | 0.5213646 2.8502247 1.3023782 -0.8155962 -1.7693608 -4.0688334 2.0256495 3.4973712 0.7628713 4.4259243 2.1446695 -2.646204 -0.65767777 2.032358 0.04366803 -1.2770104 4.405582 -0.4846332 -6.554282 3.7374604 -4.1836886 -4.213929 -3.1429336 -4.267324 -4.2873416 0.7275464 1.0108129 5.0225854 -2.4107423 -2.642447 -1.3782632... |
44,291,462 | Bihapten 1 dimethyl ether is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene. | 0.026560947 5.7257266 -1.5367608 -2.741886 0.25175026 -4.2383456 -6.73348 2.7661176 -2.5606885 4.202776 5.569484 -8.648567 0.11132453 9.656225 1.4105506 -2.730559 4.1824994 3.2948713 -11.436522 3.7424867 -3.5156324 -4.201336 -2.5510821 -8.596132 -3.9129012 3.4303355 -0.5970708 11.73923 -2.429741 -2.3538775 3.2086148 -3... |
145,864,758 | Ouabagenin(1-) is conjugate base of ouabagenin; major species at pH 7.3. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabagenin. | 6.2239833 8.658442 1.591392 -5.221288 -5.730891 -10.205909 -5.941507 -1.4718807 4.6067142 9.989299 8.943247 -7.0308213 -5.214364 11.086198 4.2412786 2.9147854 14.492875 -3.9223695 -14.75508 7.5082564 -4.6579404 -14.949867 -10.785573 -0.21461222 -9.10963 2.71395 1.3943602 13.559169 0.058725342 -7.0759296 1.4265434 -0.06... |
3,157 | Doxazosin is a member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it i... | -0.10961576 9.224293 -3.9967575 -4.841809 0.03986584 -9.490841 -14.846952 2.5728688 -3.474248 4.501615 11.005718 -11.713236 -1.9789116 15.889481 4.9448004 -1.8170562 7.3260612 2.198434 -13.586754 8.797956 -4.008422 0.0047287345 -6.9051766 -8.959775 -3.687834 -1.6377034 -2.8941226 13.6824045 -2.264285 -3.1936116 4.61434... |
11,284,033 | Caseamemebrol B is a diterpenoid of the clerodane group isolated from the leaves and twigs of Casearia membranacea. It exhibits significant cytotoxicity against human prostrate (PC-3) cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a cyclic ether, a diterpenoid, an organ... | 4.163235 7.634652 0.07117642 -6.6623106 -8.658162 -10.11562 -6.6128607 1.9981056 3.4581704 9.817565 6.493306 -5.0408115 1.3025498 9.251565 2.6805394 -1.1336952 11.26967 -4.939787 -16.783638 6.898586 -5.103458 -15.965221 -8.598507 -4.363581 -12.10467 -2.9226346 2.6488976 16.140411 -0.81321865 -7.928323 2.4262323 -4.1864... |
56,928,007 | P(1),P(6)-bis(5'-adenosyl)hexaphosphate(6-) is an organophosphate oxoanion obtained by global deprotonation of the hexaphosphate OH groups of P(1),P(6)-bis(5'-adenosyl)hexaphosphate It is a conjugate base of a P(1),P(6)-bis(5'-adenosyl)hexaphosphate. | 11.421193 29.386368 6.5938416 -2.594265 12.062073 -35.9448 -5.0077467 22.485178 20.96589 12.690553 17.986677 -19.348783 -10.452743 20.769707 10.621672 -9.764098 3.3383946 -2.4269054 -40.615677 15.674873 -25.245277 -19.810543 -29.265253 -7.296353 -22.765472 4.870677 -7.0145245 17.24379 -3.643602 -18.023912 1.1607615 2.8... |
51,351,767 | D-GalpNAc-(1->3)-D-GalpNAc is a disaccharide composed of two 2-(acetylamino)-2-deoxy-D-galactopyranose units in (1->3) linkage. It is an amino disaccharide and a galactosamine oligosaccharide. | -4.3302526 4.919391 3.149354 -1.3467542 0.22270156 -17.707182 2.5754032 -0.5343431 10.144278 5.0509367 0.5163366 -4.4139023 -7.5182085 2.7642643 3.9453907 -2.4074438 4.6916957 -9.178968 -19.858343 9.669314 -5.156581 -15.044542 -10.742023 -5.0639544 -6.437245 1.3485506 3.979527 5.7277846 1.1496335 -6.617393 2.6721933 -2... |
44,260,125 | N-docosanoylsphingosine-1-phosphocholine is a sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl It has a role as a mouse metabolite. It is a sphingomyelin 40:1 and a sphingomyelin d18:1. It derives from a docosanoic acid. | 6.8917246 10.512932 4.5137644 -14.663883 8.45189 -11.444729 -5.29543 12.113579 -11.635207 7.475265 15.484371 -16.841446 3.0473342 -1.5999324 -1.603507 -9.93708 -4.627698 10.854588 -23.561651 0.28774998 -12.445661 -11.550302 -1.7949953 -24.72492 -9.269883 17.691622 0.95755404 18.984118 -12.565308 -13.670255 1.9507935 -1... |
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