CIDs int64 1 147M | ChEBI descriptions stringlengths 88 1.46k | Mol2Vec Embedding stringlengths 3k 3.61k |
|---|---|---|
11,966,171 | 3-hydroxypropanoyl-CoA is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-CoA(4-). | 4.760645 20.573454 4.6083713 -5.656302 6.5759583 -24.1352 -2.1479702 14.449983 6.611915 13.0333605 13.645142 -13.175211 -2.1324306 9.409242 5.985625 -7.9279985 8.221046 -1.7519667 -32.532013 14.989498 -19.12993 -17.738577 -19.778822 -14.971732 -15.981611 6.319865 4.392015 16.809044 -6.580952 -13.895036 -0.2653037 0.263... |
71,361,206 | 1-palmitylglycerone 3-phosphate is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of a 1-palmitylglycerone 3-phosphate(2-). | 3.6839254 5.6202755 1.2961435 -5.660732 3.274298 -5.600356 -0.8057842 6.7816854 -4.180652 4.5342793 7.033933 -8.81811 0.48528963 -2.0437007 -1.9162531 -3.542519 -0.49491802 5.0096426 -10.971725 1.9225712 -6.788052 -6.041723 -2.7058697 -12.272309 -4.4845695 7.4583616 0.19151631 10.035835 -6.930107 -4.904007 -0.6382385 -... |
5,280,654 | Vomifoliol is a fenchane monoterpenoid that is 3,5,5-trimethylcyclohex-2-en-1-one substituted by a hydroxy and a (1E)-3-hydroxybut-1-en-1-yl group at position 4. It has a role as a plant metabolite. | 1.7465479 5.907965 -2.4921417 -2.5514596 -5.174067 -2.5742912 -3.8301904 -0.13277784 -1.1704415 4.159288 8.00664 -5.0206614 1.3042136 8.799914 2.8654997 -1.7777818 6.4732475 -0.6458111 -9.428533 2.7251468 -0.91565454 -7.5714025 -3.231261 0.37599236 -4.511721 0.13455012 0.2193819 7.974908 -1.4387381 -5.196223 -0.080017 ... |
101,394,491 | Sesaminol 2-O-beta-D-gentiobioside is a disaccharide derivative that is sesaminol in which the hydroxy group at position 5 has been substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group. It is a metabolite found in sesame seeds. It has a role as a plant metabolite. It is a gentiobioside, a disaccharid... | -2.7927535 9.420207 1.213438 -0.51653683 0.97803825 -26.477127 -7.6958823 0.18566814 12.365658 5.7174845 5.916138 -12.556204 -9.91247 19.27134 10.507015 1.1408218 9.767706 -5.5658417 -33.486748 16.856245 -6.9796686 -19.385857 -16.63962 -9.745693 -12.130133 3.3265982 -3.211634 17.247492 3.8937714 -5.5937843 9.976403 -4.... |
91,858,985 | Alpha-L-Fucp-(1->6)-D-Galp is a glycosylgalactose consisting of an alpha-L-fucopyranose residue and a D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. It derives from an alpha-L-fucose and a D-galactopyranose. | -1.8780286 5.864353 2.8027716 0.3730064 0.6018833 -16.005062 1.673121 -1.43091 10.0709305 2.7145362 -1.6220816 -4.2347937 -8.125365 7.3499227 3.8947644 -0.37589586 4.611859 -6.3524537 -19.995186 8.351585 -4.474528 -12.841497 -7.9219136 -3.4293945 -7.9486194 2.7586029 0.8886874 4.1801987 2.064804 -4.9909587 1.5103738 -0... |
5,357,331 | 1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(2,3,4,6-tetramethoxyphenyl)-2-propen-1-one is a member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 2' and methoxy groups at positions 2, 3, 4, 6, 3', 4', 5' and 6'. It is a member of chalcones, a member of methoxybenzenes and a ... | -5.8092637 1.7354722 -0.3499241 -1.9294894 -3.2723708 -9.135971 -8.622806 -6.826503 0.38615102 0.04659131 18.451744 -14.038544 1.2466704 24.20553 10.609146 1.0707108 8.080145 -0.97822034 -19.643969 14.007062 0.5875994 -5.8162017 3.8416145 -6.979913 -6.720146 -3.152605 -1.2220669 17.105263 -2.0361457 -1.1367365 7.129663... |
12,444,741 | Veratryl glycerol is a trial that is glycerol substituted by a 3,4-dimethoxyphenyl group at position 1. It is a dimethoxybenzene and a triol. It derives from a glycerol. | -4.1122603 3.9686134 1.141261 -1.9737248 -1.4942704 -6.0968685 -5.4144015 -1.4515618 -2.0349202 0.8392992 6.433758 -6.607993 -0.40371114 7.7113876 3.0514038 0.51589805 0.25474146 -0.35174644 -9.771695 5.522584 -2.950423 -2.5552404 0.63183 -4.6292105 -1.9030427 0.5709733 -1.094571 5.794253 -1.17385 -2.9589472 2.7376828 ... |
11,212,525 | (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexyl (2E)-3-(4-methoxyphenyl)acrylate is an enoate ester obtained by formal condensation of the hydroxy function of (1R,2S,3S,4S)-4-formyl-2-methoxy-3-[(2E)-6-methylhept-2-en-2-yl]cyclohexanol with the carboxy group of 4-methoxycinnamic acid. It has ... | 2.1166613 6.6327 -1.7169921 -5.329485 -3.7121482 -9.700367 -6.8154707 0.76222265 -3.250955 5.7691407 9.943428 -7.9814086 3.4701786 10.450611 3.8685765 -2.1400645 6.189647 -1.1372491 -13.696735 7.5874662 -5.1801963 -5.384093 -3.008497 -8.933545 -8.023 -1.8952105 3.403973 17.814013 -3.3519027 -5.054739 1.3869618 -0.78690... |
23,815,394 | (-)-lariciresinol is a lignan that is tetrahydrofuran substituted at positions 2, 3 and 4 by 4-hydroxy-3-methoxyphenyl, hydroxymethyl and 4-hydroxy-3-methoxybenzyl groups respectively (the 2R,3S,4S-diastereomer). It is a lignan, a member of oxolanes and a member of phenols. It is an enantiomer of a (+)-lariciresinol. | -3.8353972 3.6619306 -0.46376395 -2.2660325 1.1919907 -9.263638 -7.1007013 -0.41530073 -1.3388996 3.9197967 8.123192 -9.39364 0.14194174 12.991128 7.1173234 2.264188 4.9474363 0.49925473 -13.183671 7.4287386 -4.0277486 -4.9948783 -1.490387 -8.1213 -1.2021972 1.353189 -1.6976713 11.941669 -1.61624 -1.364173 4.1901855 -3... |
14,985 | (+)-alpha-tocopherol is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, a vitamin, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, a... | 4.35361 2.0874176 -3.8033695 -8.712781 -3.7412345 -2.2319515 -0.9160706 5.654892 -1.1779208 1.541645 5.5339227 -14.096596 1.4778703 12.471516 1.7109114 -4.2616224 5.753063 -1.8088143 -10.561719 1.4875156 -7.063262 -7.60584 -2.9277754 -8.213001 -4.285887 2.7340138 0.8881844 17.103718 -5.843014 -6.2000136 1.982253 -2.858... |
72,193,797 | (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-) is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA. | 12.832297 26.152626 8.930703 -15.242654 6.0033097 -28.333406 -10.929951 18.616056 -5.6538696 20.798113 30.729616 -20.373041 4.293125 7.1011696 6.9768043 -14.845105 8.714109 8.028004 -41.950054 12.309394 -22.062487 -18.594584 -16.469149 -29.157354 -22.010769 15.457473 6.2212124 30.300482 -14.752779 -20.870743 -0.4794117... |
50,909,860 | N-[2-(4-aminophenyl)ethyl]-4-phenylisonipecotic acid is a piperidinemonocarboxylic acid that is 4-phenylisonipecotic acid in which the hydrogen alpha- to the carboxyl group is substituted by a phenyl group, and the hydrogen attached to the nitrogen is substituted by a 2-(4-aminophenyl)ethyl group. It is an amino acid, ... | 1.9171407 7.441759 -1.7999475 -3.9970138 1.338733 -6.5893264 -9.061849 3.897315 -5.5718336 4.7673464 5.157928 -6.8377023 0.053586222 7.086728 2.1912625 -2.1060696 6.0047855 1.707976 -7.190497 4.6674 -4.947384 -1.2693933 -5.205965 -6.9753914 0.09664284 -0.26550525 -0.78128654 8.8733225 -4.2138963 -5.558191 -1.3398361 -0... |
99,478 | O-acetyl-L-serine is an acetyl-L-serine where the acetyl group is attached to the side-chain oxygen. It is an intermediate in the biosynthesis of the amino acid cysteine in bacteria. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester and an acetyl-L-serine. It is a... | 0.07235758 2.6041834 -0.8977013 -2.1661603 -1.5089567 -4.0116715 -0.79064214 1.2814543 -0.085398294 0.7165699 2.0675611 -2.325031 0.33301353 -0.88156384 -1.1958928 -1.0604357 -0.31223828 -0.3127223 -5.0090423 1.3870466 -1.347173 -2.8060064 -1.2344098 -2.2620804 -1.4040055 -0.4891031 0.21427613 1.4646826 -1.2004409 -3.0... |
11,768,891 | Methyl beta-D-xylopyranoside is a methyl glycoside that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by a methyl group. It is a xylose derivative and a methyl glycoside. It derives from a beta-D-xylose. | -0.17440888 2.208786 0.3345822 -0.3972462 -1.21423 -5.8300066 -1.0109606 -1.6356897 4.266089 1.7701902 -0.0038915873 -1.7241113 -3.2785301 4.925662 1.9079874 1.300678 2.9026525 -2.4648728 -8.32617 4.515197 -1.6535504 -5.051805 -3.451997 -1.2163357 -4.397993 0.21197182 -0.23059776 3.7925777 1.2329935 -1.2073948 2.316318... |
71,311,724 | Rac-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester is a racemate comprising equal amounts of (R)- and (S)-1,2-di-O-dodecanylglycero-3-glutaric acid 6'-methylresorufin ester. A fluorescent substrate used to study lipase activity in vitro. It has a role as a fluorescent probe. It contains a (R)-1,2-di... | 3.5335312 12.02864 0.5320143 -12.978641 3.270719 -9.131004 -10.522516 11.780641 -8.531797 5.5922422 14.273568 -17.582802 2.3659332 5.2380404 0.03382325 -9.542396 1.1231608 9.350137 -22.353737 1.4910496 -11.974656 -6.8256793 1.4251232 -23.27556 -4.78533 9.655034 -2.0784135 19.551489 -11.872237 -11.22268 1.3435743 -7.372... |
90,659,347 | S-(4-hydroxy-1-oxononan-3-yl)cysteinylglycine is a dipeptide that is cysteinylglycine in which the thiol hydrogen has been replaced by a 4-hydroxy-1-oxononan-3-yl group. It has a role as a Brassica napus metabolite. It is a dipeptide, a hydroxyaldehyde, an aliphatic sulfide and a secondary alcohol. | -0.09489027 4.8164535 -0.13426094 -4.667374 -0.76911205 -6.700652 -1.4261681 4.0839458 -6.168159 3.931689 5.9222913 -7.977263 2.2451255 -1.4949208 -1.0165286 -4.505707 -0.5078218 0.25748625 -9.821487 4.0211396 -6.6196914 -5.30993 -3.0535877 -8.419972 -3.177314 5.276402 3.6468618 5.857915 -4.517384 -7.7634764 -1.5543342... |
141,213 | Disulfur dinitride is an inorganic heterocyclic compound with formula N2S(2) and consisting of alternating sulfur and nitrogen atoms making up a 4-membered ring structure that is that is virtually square and planar. It is shock-sensitive and decomposes explosively above 30℃. It is an inorganic heterocyclic compound, a ... | 0.7095953 1.301914 -1.5657344 0.11583261 -1.4886826 1.0738552 1.2043209 0.52262974 -0.5596861 0.807865 0.57333815 0.046804197 1.6662545 0.25046355 0.87894994 -1.0705622 -0.96988165 -0.57689524 -0.36608922 0.8159054 -0.7972138 0.22606833 -0.30403158 0.007942911 -2.124668 0.3383512 -1.018929 -0.46091533 0.9416411 -1.8284... |
443,276 | 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol is a member of the class of triazoles that is 1-phenyl-1H-1,2,4-triazole substituted by 2-hydroxyphenyl groups at positions 3 and 5. It is a member of triazoles and a member of phenols. It derives from a hydride of a 1-phenyl-1H-1,2,4-triazole. | -2.226075 8.390962 -3.1111248 -4.4233165 2.3422601 -7.9963923 -10.738347 4.403503 -6.3497143 3.3844905 7.6747727 -6.359143 1.9532132 10.13938 5.6443954 -3.7910793 2.8925936 3.0269215 -10.779813 4.835933 -5.3160067 0.7344569 0.36432904 -6.9162216 0.5780302 -2.3653672 -1.870604 6.8421 -2.19156 -5.0474625 -2.1506922 0.732... |
10,895,555 | Dammarenediol-II is a tetracyclic triterpenoid that is dammarane which has a double bond between positions 24 and 25, and is substituted by hydroxy groups at the 3beta- and 20- positions. It has a role as a metabolite. It is a tetracyclic triterpenoid, a secondary alcohol and a tertiary alcohol. It derives from a hydri... | 6.4347734 2.4743261 0.111407414 -3.7939806 -7.534494 -2.402603 -3.0820167 -0.39595246 2.4496422 11.921138 10.705616 -7.548704 -2.138956 12.951904 4.29746 -0.87004775 18.724844 -3.4136143 -12.111944 1.7499067 -4.189766 -12.5350485 -6.9812956 -2.3997777 -11.437945 1.8364222 0.738876 21.679316 -1.2161316 -7.4832478 2.2955... |
3,226 | Enflurane is an ether in which the oxygen atom is connected to 2-chloro-1,1,2-trifluoroethyl and difluoromethyl groups. It has a role as an anaesthetic. It is an organofluorine compound, an organochlorine compound and an ether. It derives from a methoxyethane. | -1.0360377 2.6545146 -2.6601567 1.1626174 -0.25447467 -0.6236448 -5.8237004 -2.9680808 -2.101372 0.8464869 3.8273342 -1.008095 -2.3943408 4.0631537 -3.3712208 1.7813511 3.4009662 -3.014419 -5.974162 4.6256804 -7.9975357 0.5948013 2.0416098 -1.4827783 -5.04448 0.3059976 0.68377537 1.9976788 4.422545 0.4288776 -2.328365 ... |
135,398,740 | Ganciclovir is an oxopurine that is guanine substituted by a [(1,3-dihydroxypropan-2-yl)oxy]methyl group at position 9. Ganciclovir is an antiviral drug used to treat or prevent AIDS-related cytomegalovirus infections. It has a role as an antiviral drug and an antiinfective agent. It is an oxopurine and a member of 2-a... | -1.6021707 7.7192845 0.26480305 -3.605273 1.2449234 -6.8632755 -5.1285996 4.7285614 2.807911 1.721358 4.6022363 -8.150844 -2.007156 7.98996 0.5556448 -1.1544074 0.58669543 0.48930883 -12.400238 3.5148141 -5.8987617 -2.5898633 -5.956291 -4.8666143 -2.9839666 -0.16385004 -1.6158855 5.1894784 0.2126422 -5.122881 2.4445624... |
5,282,915 | 18-hydroxyoctadecanoic acid is an omega-hydroxy-long-chain fatty acid that is octadecanoic (stearic) acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It has a role as an apoptosis inducer. It is a hydroxyoctadecanoic acid and an omega-hydroxy-long-chain fatty acid. I... | 1.1964198 2.79531 1.3923466 -6.458297 1.5646176 -4.1142025 -1.1965768 5.489049 -4.3307443 3.043381 3.157875 -7.751382 -0.0597967 -3.0050616 -1.7360625 -3.9942124 -1.402944 4.537007 -7.444896 -0.21700825 -4.6371655 -3.4534502 -0.59775174 -12.245307 -1.6848581 7.4634447 0.65105313 6.95886 -5.143407 -4.5456944 0.5355545 -... |
5,289,102 | (1S,2S,3R,5S)-3,5-diaminocyclohexane-1,2-diol is an aminodiol that is cyclohexane-1,2-diol substituted at positions 3 and 5 by amino groups (the 1S,2S,3R,5S-diastereomer) It is a diamine and an aminodiol. It is a conjugate base of a (1S,2S,3R,5S)-3,5-diammoniocyclohexane-1,2-diol. | 1.9516256 3.5674262 -1.2894049 0.8027347 -0.14366443 -4.680358 -2.9157045 -0.09769356 1.2794931 2.5227966 -0.24360348 -2.3165221 -3.2165568 2.6170936 -0.4055375 2.0979774 2.5085235 -1.5987717 -7.6841984 3.895935 -2.2460282 -4.5376825 -3.1310318 -0.9264704 -3.239903 2.0913675 -0.35500437 2.8757095 0.4285859 -1.0899824 0... |
855 | Lactaldehyde is a member of the class of propanals obtained by the reduction of the carboxylic group of lactic acid (2-hydroxypropanoic acid). It has a role as a mouse metabolite. It is a hydroxyaldehyde and a member of propanals. | -0.43779147 1.8548906 -0.83699834 -0.53234106 -1.9968737 -1.7674937 -0.91884625 0.24321786 -1.5815861 0.86676943 2.0806816 -1.9174047 0.21992573 1.872519 -0.0030630976 -0.52566695 0.52491874 -0.17618544 -3.473704 0.9338923 -1.6465576 -1.29156 -0.7691352 -0.60730374 -2.060913 -0.18285203 0.6253702 2.3150399 -0.5960322 -... |
11,483,556 | (R)-imazamox is the (R)-enantiomer of 5-(methoxymethyl)-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid. It is a conjugate acid of a (R)-imazamox(1-). It is an enantiomer of a (S)-imazamox. | -2.0500965 4.6903157 -3.3672976 -3.7300553 -2.5947967 -2.0390615 -5.8182974 1.9396574 1.7537683 0.44137353 3.4553173 -6.797434 1.3882227 9.480307 2.2542112 -2.1180785 2.962644 0.44903526 -9.408361 2.989241 -3.8176217 -4.5643997 -1.2006907 -3.7360249 -4.87 -1.5407941 -1.4899833 6.6647367 -3.2990859 -6.2109833 1.6591766 ... |
91,778 | Chlorfenapyr is a member of the class of pyrroles that is 4-bromo-1H-pyrrole-3-carbonitrile which is substituted at positions 1, 2 and 5 by ethoxymethyl, p-chlorophenyl and trifluoromethyl groups, respectively. A proinsecticide used for termite control and crop protection against several insects and mite pests. It has ... | -2.4651775 4.920227 -3.8698826 -1.2182461 1.7493734 -2.0415826 -11.787553 -0.27886632 -4.158204 2.0657008 7.0470767 -5.688256 -0.43604556 10.36485 -2.2117095 -0.262758 6.5054245 -0.006158456 -14.696069 5.888624 -7.1459703 1.7772866 1.3514078 -7.6094804 -3.5466592 -1.6091948 -2.1426587 7.136975 0.20719203 -2.9391363 -2.... |
527 | Propanal is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals. | -0.13414912 1.4739381 -0.3462237 0.016525507 -0.577281 -0.61683816 -0.8996151 0.22707912 -2.3592286 1.9121152 2.483257 -1.2809376 0.6232658 1.3167858 0.30334622 -0.98195666 1.2476292 0.5409982 -2.49916 0.52652776 -0.7257021 -0.60713136 0.012850404 -0.22788903 -1.1714742 0.2823622 0.14518529 1.7321966 -0.15729459 -1.504... |
5,281,805 | Pseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It i... | -1.9618239 2.7888734 -2.4177494 -2.3332472 1.099613 -8.166093 -7.161142 3.61281 -1.2713064 1.1610157 6.2390714 -8.005944 -0.69414705 10.294741 5.8339767 -1.5362929 4.5565443 1.4475247 -10.3161335 4.5653877 -3.1706154 -6.2199473 -2.77146 -4.859502 1.5379894 -0.8890102 -2.8252769 7.7575064 -1.5798812 -2.9520583 1.0961807... |
6,926,438 | N-acetyl-L-alaninate is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-alanine. | -0.31674236 1.0015548 0.49448365 -3.0031042 -2.1950638 -3.9498615 0.44526255 0.66904134 -0.35350642 0.5543058 2.2815363 -1.8113751 0.2680494 -1.297679 -0.85221744 -1.9224313 -1.1319523 -1.2339207 -2.0690482 1.1943581 -3.0161586 -3.041595 -1.8314712 -2.3702524 -1.2495909 -0.1919183 2.1414716 1.7246358 -0.43369213 -2.996... |
10,047,025 | Garciniaxanthone F is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10, 2-methoxypropan-2-yl group at position 2 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activit... | -0.677035 0.5860658 -2.7274194 -1.6803991 -5.98469 -3.7681086 -4.7951055 4.9541106 0.2371494 5.0642586 9.867999 -6.6840773 2.2231536 16.656452 7.660758 -2.079911 15.965808 -0.7616322 -17.666374 4.003524 -7.120998 -7.0657115 2.0938308 -7.5274696 -3.1250186 -4.0692387 0.63932955 15.202012 -5.4634953 -3.1904137 -0.9626477... |
44,566,818 | Agigenin is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is an organic heterohexacyclic compound, a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid and an oxa... | 6.375477 5.032605 -1.3828766 -1.0711308 -5.236139 -7.8555326 -6.445176 -1.491891 7.1305075 10.2081 5.450611 -3.7837029 -5.3940663 12.986424 2.0679584 4.232988 14.189398 -2.97559 -17.491917 8.077205 -6.4562354 -15.770409 -12.524365 0.6144128 -12.382771 3.715907 0.28967908 16.517368 2.2137964 -6.6639905 4.6437135 0.45616... |
5,284,596 | Naloxone is a synthetic morphinane alkaloid that is morphinone in which the enone double bond has been reduced to a single bond, the hydrogen at position 14 has been replaced by a hydroxy group, and the methyl group attached to the nitrogen has been replaced by an allyl group. A specific opioid antagonist, it is used (... | 4.9033165 7.2829876 -2.259036 -2.6649454 -4.3611894 -4.3313518 -7.8438473 1.2106802 -0.5876622 6.070923 7.230949 -4.966336 0.8063792 11.767689 2.6166983 0.89540654 12.449124 1.1214101 -6.980438 5.4958797 -4.012987 -3.9318087 -7.248698 -3.699355 -3.5183337 -0.9366796 0.4380324 12.714886 -3.2634888 -2.3040304 1.443939 -1... |
23,665,591 | Potassium clavulanate is a potassium salt having clavulanate as the counterion. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes and has only weak anitbiotic activity when administered alone. However it can be used in combination with amoxicillin trihydrate (under the trade name Augmentin) for treatme... | 1.8927903 4.312029 -1.0247239 -0.92139626 -2.902482 -5.400677 -2.382092 1.5586982 1.4520653 3.1299908 2.9980702 -2.8172789 -0.64485365 3.1199985 -0.7429905 -1.3369185 3.171659 1.5021691 -3.7967877 3.1758368 -1.6800485 -2.4614305 -4.503635 -2.7518466 -2.4358573 0.43295714 1.228672 4.893485 -1.421911 -2.7891371 -0.162225... |
91,972,193 | Galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate is a lipid A where the free primary hydroxy group of lipid A has a branched octasaccharide attached. It is a member of lipid As and a dodecanoate ester. It is a conjugate acid of a galactosyl-(glucosyl)2-(heptosyl)3-(KDO)2-lipid A-bisphosphate(10-). | 6.6512265 68.83878 21.96284 -32.663216 5.1341205 -108.994736 -1.9056851 29.05304 25.320421 28.56095 25.639248 -54.15874 -35.27019 15.64462 8.00423 -20.813192 19.773851 -5.1852393 -140.93419 58.46021 -56.641224 -85.16258 -50.22536 -70.96012 -51.585487 39.587097 15.397258 63.84396 -19.398493 -46.798496 16.0787 -32.751354... |
6,991,974 | L-2-aminohexanoic acid zwitterion is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-norleucine. | 1.1396314 0.98305285 1.7943772 -2.7879384 -0.38630265 -3.120579 -0.8447672 1.6602814 -2.2629678 1.6459156 3.7241087 -3.847583 0.13986495 -1.5794356 -1.7547671 -2.0001886 -2.6261404 0.49326545 -1.8532379 -0.12367559 -4.2540917 -2.8519022 -1.833606 -3.787633 -0.29359305 2.0828643 0.9444842 1.2326639 -1.0187516 -2.8374796... |
5,098,711 | N-octanoylglycinate is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-octanoylglycine. The conjugate base of N-octanoylglycine; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-octanoylglycine. | 1.505295 2.0318882 1.2545295 -4.661777 0.5604393 -3.0585756 -1.420866 3.7138166 -3.1305182 2.1927524 2.9820135 -3.5483563 1.2089632 -3.5274856 -1.5418612 -4.0251803 -0.22620699 1.2200907 -4.2252464 0.8750294 -4.397489 -4.253131 -1.2208164 -6.9073567 -0.7643731 3.966277 2.676347 3.17263 -2.9063795 -5.078223 -1.0320603 -... |
91,861,579 | Beta-D-GalpNAc4S-(1->4)-D-GlcNAc is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosacc... | -4.8766108 5.1498995 2.353758 -0.66661626 0.66086614 -21.110624 2.0418136 -0.10552203 10.842285 5.866804 2.5398908 -5.221353 -8.430309 4.0080423 6.2134185 -4.0840316 4.213075 -9.508208 -22.422363 11.767369 -7.5628805 -15.847333 -10.84113 -5.9895763 -6.8653784 0.14213964 3.5791771 7.173526 -1.2203246 -6.026405 1.5837531... |
91,846,689 | 1-O-glyceryl alpha-D-galactofuranoside is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group. | -1.4389651 7.126855 2.883746 -2.8116975 -0.96807146 -9.74899 -1.2323519 0.1383226 3.366184 1.374609 1.3472435 -3.026324 -5.3715715 2.336792 0.9969862 0.068813354 1.4014323 -2.5331905 -13.187202 5.807653 -4.6503487 -7.195469 -4.860028 -4.393169 -4.375451 1.9006163 1.4781202 3.2613614 0.09344119 -3.8625648 2.2483346 -3.1... |
25,051,133 | Beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc is a tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine units in a linear sequence, joined sequentially via beta(1->3), beta(1->3), and beta(1->4) linkages. beta-D-Gal-(1->3)-beta-D-GlcNAc-(1... | -5.582459 11.302858 6.876 -1.468416 0.9938554 -33.524597 4.14857 -0.77644765 20.022264 8.051879 -0.29984215 -8.55834 -15.70232 9.421262 8.474851 -5.105386 8.930359 -15.493695 -39.28566 18.958757 -9.641369 -25.689028 -19.353605 -8.825173 -14.230656 3.3553846 5.2999887 10.438487 2.4430616 -10.458373 4.368091 -3.6979032 5... |
444,539 | Cinnamic acid is a monocarboxylic acid that consists of acrylic acid bearing a phenyl substituent at the 3-position. It is found in Cinnamomum cassia. It has a role as a plant metabolite. It is a member of styrenes and a member of cinnamic acids. It is a conjugate acid of a cinnamate. | 0.2688237 3.5608814 -0.5237473 -2.211123 -0.17440848 -5.021303 -4.264612 1.5021064 -3.8382378 2.2391958 5.1237645 -2.875245 1.9587228 1.8156005 2.22535 -1.5010693 1.5847411 0.39130393 -4.5353713 3.0876935 -2.1913843 -0.98998857 0.2721061 -4.5257 -1.075679 -0.65734553 1.3404001 4.974951 -1.479923 -3.3170373 -1.5072715 -... |
499,861 | 4'-O-demethylsordarin is a tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has a role as a fungal metabolite. It is a tetracyclic diterpenoid, a monosaccharide derivative, a glycoside, an aldehyde, a bridged compound a... | 1.743923 7.554929 0.15869913 -4.0007215 -6.2855806 -13.228881 -2.6020331 -2.7578804 6.246228 6.98513 3.779562 -5.573773 -5.434478 12.219701 3.578526 1.3725736 10.798802 -5.290761 -19.264221 10.48053 -6.3599925 -16.18427 -11.445984 -2.0651095 -10.526531 1.5531497 1.0828146 11.703857 0.77623314 -7.782147 3.2522109 -2.081... |
21,582,600 | Cardivin C is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It ... | 1.2795286 7.972045 -3.6498227 -2.9966152 -8.9923725 -10.233057 -4.832142 -0.7119955 3.6481085 7.6546144 7.11446 -5.258369 -0.45344946 10.657675 1.3653839 -0.16794823 10.61087 -3.9048576 -16.631256 6.3604445 -2.9767938 -11.983995 -8.724062 -2.2577558 -9.475838 -3.2134929 3.8262823 14.291362 0.43038344 -6.1994333 2.14420... |
99,289 | L-allothreonine is the L-enantiomer of allothreonine. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is an enantiomer of a D-allothreonine. It is a tautomer of a L-allothreonine zwitterion. | -0.83039457 1.980311 -1.0709283 -1.6869744 -2.184423 -3.8983247 -0.29681242 0.38477176 -1.0675873 -0.23617178 1.3452518 -3.766831 0.05786361 -0.22065936 -0.97977465 -0.5925708 -1.0725092 -1.096656 -4.689698 2.1726973 -2.6989932 -3.0420086 -0.957158 -2.1453297 -1.7777629 0.603168 0.26081234 1.1698989 -0.7823563 -2.00385... |
86,289,818 | Bhas#18 is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#18 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans as well as the sour paste nematode, Panagrellus redivivus. It has a role as a Caenorhabditis elega... | 0.31769624 3.9027984 0.061300278 -4.3851705 -0.5619036 -9.16366 -0.41737425 2.883386 1.0886602 2.57773 1.3095725 -6.8974996 -4.0784297 3.151515 0.24109104 -0.26589268 1.4803871 -1.7328418 -14.001795 5.266612 -6.9054723 -9.167193 -3.305603 -7.5598197 -5.0694685 3.1492925 1.210429 8.595862 -1.7371927 -4.8654613 1.8139217... |
2,200 | Antazoline is a member of the class of imidazolines that is 2-aminomethyl-2-imidazoline in which the exocyclic amino hydrogens are replaced by benzyl and phenyl groups. Antazoline is only found in individuals that have taken the drug. It has a role as a H1-receptor antagonist, a cholinergic antagonist and a xenobiotic.... | -1.5728213 6.549042 -2.0400765 -2.0351474 0.9667544 -3.777352 -7.06987 2.2830284 -8.629019 4.0080433 3.9455314 -2.9053643 1.8655529 3.955981 3.1043406 -2.004731 1.6574726 2.60959 -5.3844275 3.674088 -5.951456 1.2004337 -0.029073663 -6.373209 -0.35426584 0.89678204 -2.387755 4.208033 -0.22321261 -4.287848 -1.7344238 0.5... |
11,483,087 | 5,7,3',5'-tetrahydroxyflavanone is a tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 5' respectively. It has been isolated from Cyperus teneriffae. It has a role as a plant metabolite. It derives from a flavanone. | -0.775642 3.3577747 -2.288073 -2.4067233 0.7638269 -9.184136 -3.8739243 1.6401578 -1.1513398 1.458995 6.5499535 -7.221924 1.2914423 10.610681 6.666583 0.7055018 5.9861097 0.774698 -10.344039 4.934427 -2.6916413 -7.9422894 -0.07475433 -5.502661 1.6262169 1.1899978 0.39955884 7.9874864 -2.4026651 -1.3209758 -0.3501204 -2... |
57,363 | Finasteride is an aza-steroid that is a synthetic drug for the treatment of benign prostatic hyperplasia. It has a role as an androgen antagonist, an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor and an antihyperplasia drug. It is an aza-steroid, a 3-oxo steroid and a delta-lactam. It derives f... | 5.31888 2.658249 -2.817963 -2.0977278 -5.2617035 -3.7539842 -4.7126894 0.20656498 0.63442093 8.900589 6.4937305 -3.978191 -0.73483765 8.094111 1.9936408 -0.98693746 12.8231945 -0.9729354 -9.0598545 5.053102 -7.3931575 -8.4077635 -6.4213305 -1.9525563 -8.413778 0.45685804 2.2061846 14.201332 -2.0190742 -5.2353034 1.3022... |
9,543,147 | 2-oxopent-4-enoate is a 2-oxo monocarboxylic acid anion. It derives from a pent-4-enoate. It is a conjugate base of a 2-oxopent-4-enoic acid. It is a tautomer of a 2-hydroxypenta-2,4-dienoate. | 1.2714559 2.0913296 0.9992184 -1.8638728 -3.2529407 -1.6858486 -0.6062523 2.0447521 -2.2621605 3.4174476 2.0890062 -1.1110005 1.5507478 -0.7348402 -0.7165107 -1.458303 1.8467305 -0.39384696 -1.4001529 1.484979 -2.253054 -2.3931773 -2.213167 -3.015191 -2.10082 0.17418113 1.8663313 2.7833161 -1.7655421 -2.2293227 -1.9938... |
10,452,362 | 7-methoxypraecansone B is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a me... | -2.467561 3.3916392 -1.7791342 -2.473836 -2.5635223 -8.886711 -7.785197 -0.6905584 -2.9953582 4.10833 10.68368 -8.870139 0.94265306 12.277182 7.811233 -2.9931552 6.8412924 -0.033504862 -12.59688 6.1407156 -2.2518883 -5.659174 1.3909091 -4.476423 -1.7517687 -1.0172157 -1.8977822 12.247172 -0.76365364 -5.919403 0.8825941... |
124,079,409 | 2-(5-amino-4-cyano-1H-imidazol-1-yl)-5-(4-methylpiperazin-1-yl)benzoic acid is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl grou... | 0.24838048 7.239851 -4.5335145 -3.5887935 0.8684255 -6.005189 -11.992062 4.1595645 -0.48258537 1.451321 4.3804874 -8.730323 -2.2241454 10.037919 0.085781425 -1.6536052 7.3518353 2.177167 -9.901836 5.921404 -3.3859193 2.5521383 -7.308483 -8.036768 -0.9630929 -2.1319401 -0.98116636 8.181244 -3.6013353 -5.6787295 2.176751... |
70,789,048 | Ins-1-P-Cer(d20:0/22:0)(1-) is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). | 5.3645325 13.8869095 5.979 -15.022096 5.9855204 -20.280514 -2.9865098 12.541348 -4.803647 7.6998935 11.038102 -19.953068 -3.2842138 -2.4967463 -2.07736 -8.431075 -2.2658153 7.0049343 -28.604475 3.7886171 -16.74986 -16.146944 -4.6655054 -28.097307 -10.357245 18.800156 2.8630416 17.155182 -10.691246 -13.533042 2.7679994 ... |
716,322 | 2-fluoro-D-phenylalanine is a 2-fluorophenylalanine that has D-configuration. It is a 2-fluorophenylalanine and a D-phenylalanine derivative. It is an enantiomer of a 2-fluoro-L-phenylalanine. | -1.0240008 3.3846824 -2.1596153 -2.0426102 0.73571914 -4.578841 -3.6157553 2.1540425 -2.875458 0.9375683 2.4125142 -4.0835166 -0.034972988 2.8473725 -0.43548667 -1.9299603 0.65557486 -0.117066056 -7.0013056 3.8452303 -4.5447826 -2.3446236 -0.9132247 -3.8775811 -0.44185838 0.12969318 0.062101603 1.598054 -0.47837502 -2.... |
11,302,979 | Topramezone is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, re... | -0.48079443 4.676275 -5.905309 -1.1552421 -1.2383988 -4.5536823 -4.435719 4.204982 0.6931758 0.21016227 5.193352 -7.376364 -0.17259395 10.501859 3.16345 -3.8060105 5.141827 1.1406687 -9.342841 5.5712056 -5.7571115 -2.3886788 -1.0336453 -5.169549 -1.5153586 -2.9722862 -0.6157002 7.626058 -4.0827923 -4.8769145 -1.6101006... |
72,886 | L-cysteic acid is the L-enantiomer of cysteic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a cysteic acid, an amino sulfonic acid, a L-alanine derivative, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cysteate(1-). | -1.266897 1.443839 -1.6215407 -0.91294104 -0.047073685 -5.501678 -0.10434067 1.9954607 -0.74295634 1.1513449 2.8962426 -4.443633 -1.4642078 0.13406189 0.41722637 -2.414715 -1.3655186 -0.96092916 -6.0355206 3.290623 -4.348139 -3.2179205 -1.1516553 -2.3938498 -0.6554269 0.43007803 0.10757649 0.6000036 -3.276968 -2.277437... |
70,697,915 | 7-methoxydeoxymorellin is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacycli... | 0.7292614 1.93753 -5.776882 -4.937324 -10.220013 -5.5802956 -5.1663384 0.7510259 3.621401 7.987684 12.690772 -10.166099 1.718882 16.968117 10.381976 -6.2760515 16.295277 -1.612584 -21.142593 -1.7792125 1.4031827 -18.36184 -5.306388 -1.2822803 -4.218641 -3.3938684 -0.3389583 20.960823 -1.6002932 -9.908736 0.37448573 -4.... |
100,437 | Terphenyllin is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6' and hydroxy groups at positions 2', 4 and 4''. It has been isolated from Aspergillus taichungensis. It has a role as a mycotoxin and an Aspergillus metabolite. It is a para-terphenyl, a member of phenols ... | -4.176949 3.7980592 -2.1064248 -3.0819068 2.2539454 -9.613178 -6.972838 1.0718428 -3.7157712 1.22962 8.744151 -9.377692 1.9470676 13.884514 8.0250635 -0.33265543 4.2115464 1.3418776 -12.383449 6.902136 -2.9216497 -4.5296144 2.552855 -7.846718 2.0571582 -1.4169161 -2.1453009 9.855478 -3.0236602 -2.226428 0.41387513 -0.9... |
10,088,963 | Taxiresinol is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a te... | -3.0152135 3.5955238 -0.77172863 -2.7796543 1.6106306 -9.15147 -6.0784745 0.780439 -1.1826446 3.854173 7.373891 -8.79502 0.28852993 11.586527 6.986117 2.6050284 5.1209865 0.52577484 -12.605817 6.446061 -4.5622735 -5.8666873 -1.9357315 -8.009686 -0.1375699 1.3518932 -0.9769964 11.155165 -1.8885356 -1.3003167 3.1545706 -... |
77,190 | Propyl octadecanoate is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has a role as a metabolite. | 3.172956 3.68331 1.781736 -6.4450636 2.2815769 -3.116781 -3.1287231 5.5221615 -5.61598 3.3513787 5.2847285 -7.86853 1.5341333 -3.6809926 -2.358533 -4.3744507 -1.0192083 5.364523 -8.096232 -1.5373244 -4.7653165 -2.9257395 1.3550987 -12.047555 -1.9542177 6.364687 0.013333101 7.6270823 -6.0629544 -5.210369 1.1552585 -4.95... |
55,245 | Mifepristone is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as an abortifacient, a contraceptive drug, a synthetic oral contraceptive and a hormone antagonist. It derives from a hydride of an estrane. | 3.6791172 9.854411 -6.9719505 -1.255418 -4.047461 -4.8659306 -9.899422 -1.2872472 -3.7442453 9.750106 8.999512 -8.013911 1.4717125 14.861558 5.4416957 -0.4901655 10.93575 -0.3630651 -13.110563 7.483833 -4.728951 -6.6588287 -8.36856 -3.4973862 -5.2386737 1.9607726 -2.4830914 14.926325 0.39227468 -10.693493 1.2332934 1.0... |
25,244,868 | Hydrogenselenophosphate is dianionic form of selenophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a selenophosphoric acid. | 1.6730251 2.1124299 0.555734 0.054717466 -1.0460894 -1.4542592 0.83721244 1.4678004 0.49408504 1.4554644 2.4801784 -0.9011173 -0.47193035 0.24681136 0.46282503 -1.4644636 -0.62109816 -0.24299338 -1.7448323 1.8521184 -2.6157022 -1.1397566 -2.4385343 -0.48908573 -2.097966 0.75291026 -0.7309346 0.6127854 -0.60109174 -1.43... |
134,716,586 | Cis-heme d hydroxychlorin gamma-spirolactone is a metallochlorin that is heme d in which the hydroxy group and the carboxy group of the 6-carboxyethyl substituent have undergone intramolecular condensation to afford the corresponding gamma-spirolactone. It is a ferroheme, a gamma-lactone, an azaspiro compound, an oxasp... | 6.6540275 14.868044 -9.95717 -9.502668 -8.471955 -1.2913064 -16.04355 4.363148 -3.2884781 8.492337 13.287624 -17.511356 5.786584 34.172764 7.8884945 -9.634555 19.099977 -1.0038816 -18.912678 5.7501326 -5.5278525 -8.796383 -2.4976501 -10.610619 -10.720713 3.0389729 -2.9361744 17.3488 -6.982856 -5.3849382 -4.1218176 4.70... |
51,039,095 | AZD4547 is a member of the class of benzamides that is a carboxamide resulting from the formal condensation of the carboxy group of 4-(cis-3,5-dimethylpiperazin-1-yl)benzoic acid with the amino substituent of 5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-amine. It is an inhibitor of the fibroblast growth factor recepto... | -3.4981477 4.436653 -2.2838993 -5.079444 1.3994695 -7.319199 -9.804495 2.8651643 -2.9578307 1.5879155 6.7956257 -9.376048 1.4004585 15.437759 5.9717836 -0.32633293 6.6787944 2.694778 -13.155492 8.503782 -7.546912 -3.9241393 -1.124909 -10.981515 -2.2637897 0.08190113 -1.4895189 10.733413 -5.73795 -4.8678865 1.6390245 -0... |
323,623 | Amaralin is an azulenofuran that is decahydrooxireno[1,2]azuleno[6,5-b]furan-5(1aH)-one substituted by a hydroxy group at position 8, methyl groups at positions 2 and 7a and a methylidene group at position 6. It has a role as a plant metabolite. It is a sesquiterpene lactone and an azulenofuran. | 1.0708383 5.637588 -2.4995072 0.2652238 -2.5815992 -5.629567 -3.8645813 -0.7607218 4.207264 5.0937076 2.39437 -2.5012238 -3.2300608 9.896966 0.69632226 -0.073384225 8.476819 -2.5596948 -11.353794 4.1732545 -2.0418017 -8.926061 -8.637263 0.58099866 -6.838484 1.3480523 0.65155554 6.8511252 2.4290206 -3.3093548 2.7007432 ... |
87,471,701 | 1-(11Z-icosenoyl)glycerol is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride. | 2.9039073 6.6138954 2.8598828 -8.160164 0.45974076 -5.836766 -3.9984927 5.6519012 -5.579916 4.828248 7.043172 -7.753571 1.4051069 -3.130268 -1.6003332 -3.9552493 0.31744653 6.247626 -11.311327 0.04903765 -4.962625 -3.5387864 0.23962869 -13.173068 -3.4440973 6.7632627 1.1231067 9.630238 -6.1864996 -6.3011966 1.4743953 -... |
90,658,065 | Beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate(2-) is a beta-D-glucosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-) in which the anomeric centre connected to the diphosphate group has alpha-configuration. It is a conjugate base of a beta-D-glucosyl-(1->4)-N-acetyl-alpha-D-... | 2.0595624 15.74201 -0.36714196 -22.535013 -8.374807 -25.429317 -5.465516 13.840272 2.0466268 23.876707 18.767668 -16.87886 7.7552595 12.990584 13.572162 -21.60164 14.947509 -4.194121 -50.171097 -4.6027317 -5.996361 -27.269962 -21.504797 -27.525265 -19.404291 -0.09351607 9.384317 45.956272 -12.812313 -22.278004 -3.13449... |
6,506,864 | 4,4'-diapolycopen-4-al is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has a role as a bacterial metabolite. It is an enal and an apo carotenoid triterpenoid. It derives from a hydride of a 4,4'-diapolycopene. | 10.745704 9.053993 3.1173668 -11.029898 -9.289235 -11.47853 -13.495007 1.3728443 -12.707934 15.033257 24.359852 -7.625249 15.714425 6.3872876 8.979518 -12.235488 12.929621 -0.15360014 -19.09978 2.907636 1.9210558 -8.899418 -5.247476 -12.051667 -13.885947 -1.1522678 15.227065 25.47678 -5.401416 -13.721671 -4.3670325 1.7... |
82,200 | 2-(2-hydroxyphenyl)ethanol is a phenol that is 2-phenylethanol in which the phenyl ring is substituted at position 2 by a hydroxy group. It has a role as a metabolite. It derives from a 2-phenylethanol. | -1.0981624 2.2733645 0.74310744 -2.1470947 0.74181193 -2.5349205 -2.732646 1.630151 -2.1524787 1.9508698 1.9787083 -2.6437616 0.45418483 3.6622355 2.3637743 -1.3228657 1.5718033 0.6760649 -4.381431 1.9149015 -2.3639119 -1.7966533 -0.4414154 -3.8663769 0.49552456 -0.028801471 0.07841611 3.5717082 -1.2186067 -1.6896764 -... |
25,150,859 | DTDP-3-amino-3,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. It derives from a dTDP-D-glucose. It is a conjugate acid of a dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-). | 3.6282206 13.670095 -1.8494031 1.6649896 1.5625823 -17.713621 1.1519177 6.7930493 12.663941 3.491174 3.7505925 -8.227858 -5.681647 15.490953 2.7069216 -1.0270182 7.796918 -2.568568 -26.703869 13.517548 -8.475253 -14.894269 -11.944168 -4.1112566 -10.507974 1.3711119 -1.4520869 10.379245 -1.4028006 -8.510112 0.4979612 1.... |
40,473,153 | Trans-beta-D-glucosyl-2-hydroxycinnamate is the conjugate base of trans-beta-D-glucosyl-2-hydroxycinnamic acid; major species at pH 7.3. It is a conjugate base of a trans-beta-D-glucosyl-2-hydroxycinnamic acid. | -0.0003503263 6.8923883 3.0952082 -2.9005475 -0.49545008 -13.7976 -3.7473364 1.324939 2.1608129 3.8360507 5.422037 -5.236887 -2.4804716 6.009885 4.2178073 -3.3210988 3.783944 -2.9118366 -15.363562 7.7589045 -4.802445 -7.8497415 -4.91244 -7.0900187 -5.3421907 1.1521783 2.3381891 7.43931 -0.6243324 -5.2345786 -0.66885525... |
135,926,535 | GDP-beta-L-colitose is a GDP-sugar having beta-L-colitose as the sugar fragment. It derives from a colitose. It is a conjugate acid of a GDP-beta-L-colitose(2-). | 2.734554 14.625197 0.50013906 0.8835634 3.2883666 -20.79729 -1.4083997 8.226086 13.386023 5.328856 5.029091 -10.416098 -6.9657307 16.335531 4.4581037 -1.160062 6.651311 -3.3162405 -29.004658 12.611244 -11.204853 -14.889044 -15.365517 -5.0816774 -12.434556 1.245891 -2.2063756 10.492355 0.43656388 -8.116535 2.0702465 1.6... |
14,605,560 | 15beta-OH gibberellin A3 is a C19-gibberellin differing from gibberellin A3 in the presence of a beta-OH at C-9 (gibbane numbering) (C-15 gibberellin numbering). It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone. | 3.852191 6.075554 -0.31618702 -0.9923128 -6.004225 -9.810567 -5.0865355 -2.7610703 5.168581 6.7022624 3.431163 -4.4797015 -2.5348318 8.519444 2.2579193 -0.005714208 13.4331255 -1.2786348 -11.239456 4.4926395 -2.7170806 -12.962607 -7.595389 0.93519187 -6.0264273 0.47249568 -0.89445436 9.208534 0.32763648 -3.8915575 0.78... |
46,878,428 | Sphinganine(1+) is a cationic sphingoid obtained by protonation of the amino group of sphinganine. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a sphinganine. | 1.4867705 4.0547495 2.8371964 -6.8345456 1.3190622 -5.5638833 -2.986689 4.5867605 -5.2710147 3.023549 5.941049 -9.0955 -0.4114019 -2.213276 -2.0868032 -2.7572212 -3.318532 3.6173503 -8.500461 -0.08129055 -6.713421 -4.1156855 -1.129694 -11.219635 -1.6367614 7.3620296 0.86046344 6.068789 -4.195914 -5.000209 1.837437 -5.6... |
70,680,379 | N-(2-hydroxyheptacosanoyl)-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 27 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine. | 3.7909763 8.641713 3.3378966 -16.775421 2.1332223 -12.339125 -4.9855533 10.782009 -11.64476 6.211758 11.327602 -18.352358 1.1101905 -5.299896 -3.4773738 -7.138636 -4.481621 8.94359 -19.541742 -0.1811898 -13.31115 -8.357769 -1.2125657 -26.10485 -6.503271 15.2337265 3.4849243 17.08686 -11.4560795 -9.746699 4.134982 -10.4... |
91,862,135 | D-Galp3S-(1->4)-D-Glcp is a disaccharide derivative that is 4-O-(D-galactopyranosyl)-D-glucopyranose in which the hydroxy group at position 2 of the galactopyranose moiety has been converted into the corresponding hydrogen sulfate derivative. It is a disaccharide derivative, a partially-defined glycan and an oligosacch... | -2.2473822 6.6719594 3.183431 0.7239847 0.9818911 -20.542519 1.0910145 -0.36689422 11.215646 4.2229996 0.77908534 -5.8899193 -9.336374 8.2903805 6.416173 -3.5907507 4.0726166 -7.181239 -22.988825 11.409082 -6.8667035 -12.7421 -9.061781 -5.1012287 -8.150862 1.0713047 1.1366502 5.9475527 -0.8072542 -3.6692903 0.6537843 -... |
17,757,653 | Tensyuic acid C is a tensyuic acid that is tensyuic acid B in which the methyl ester group has been replaced by an ethyl ester group. The (-) isomer. In contrast to (inactive) tensyuic acid B, tensyuic acid C shows moderate antimicrobial activity against Bacillus subtilis. It has a role as an Aspergillus metabolite and... | 1.4151661 4.4820843 0.03821551 -4.4639683 -2.689882 -5.528385 -1.5261637 3.4674175 -3.460378 4.0118747 2.6275265 -5.483782 2.0367835 -1.5687491 -1.9256278 -2.7513075 1.99911 0.99271005 -6.063518 2.582974 -3.826589 -4.1113877 -1.7267756 -7.7170267 -3.3117666 1.3518753 1.5368917 5.3935523 -3.6631021 -4.810979 -1.4056985 ... |
11,628,804 | 3-O-vanillyceanothic acid is a pentacyclic triterpenoid, a dicarboxylic acid, an aromatic ether and a member of phenols. It has a role as a plant metabolite. It derives from a vanillic acid. | 4.917708 6.8929977 -2.0296164 -5.900846 -8.585951 -10.802471 -6.663491 -1.8088617 3.5302556 11.271942 12.062581 -11.04137 -2.3258672 15.98107 5.9428587 0.7587369 21.030594 -3.5349908 -16.194212 9.180461 -5.130327 -17.239143 -9.621078 -4.263307 -10.371929 0.6687924 -0.12311843 22.824984 -0.8668682 -9.542125 3.1277542 2.... |
3,034,112 | 7-deacetylgedunin is a limonoid that is the 7-deacetyl derivative of gedunin. It has been isolated from Azadirachta indica. It has a role as a metabolite, a plant metabolite, an antimalarial and an anti-inflammatory agent. It is an enone, a cyclic terpene ketone, an epoxide, a member of furans, a limonoid, a pentacycli... | 3.6177251 6.701429 -2.3937497 -1.6854367 -4.693749 -5.64305 -7.1170344 0.8886205 2.7271888 10.409481 9.75744 -7.8249826 -4.0792117 12.018502 5.1088424 -3.5407925 15.101489 -2.0084171 -15.029352 3.2931032 -2.7532463 -16.97059 -7.987957 2.3090773 -6.734623 3.231062 -0.41223228 14.40128 -0.42628703 -9.420313 1.6680789 -0.... |
56,834,381 | Rel-(-)-(1S,4R,10R)-1-hydroxy-4-methoxycembra-2E,7E,11Z-trien-20,10-olide is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a rol... | 4.267359 4.8449244 -4.2575483 -1.799913 -5.907995 -2.4321778 -7.7818747 -1.1316459 1.0401639 6.9517703 5.133152 -5.1094356 0.7751831 14.211474 3.6142066 -1.5399536 8.575734 -1.7422373 -7.886945 6.6997166 -5.5164385 -7.505041 -7.759643 0.3218786 -6.234831 0.82798666 -1.1114324 11.923869 -0.5362302 -5.486744 2.5422313 -2... |
79,023 | Diosphenol is a cyclic monoterpene ketone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 2, a methyl group at position 3 and an isopropyl group at position 6. It has a role as a plant metabolite. It is a cyclic monoterpene ketone and an enol. | 1.0495368 2.6601996 -3.1470215 -2.0562954 -3.3905506 -1.2254415 -1.8041508 -0.18300986 -0.0808157 1.0713916 2.2362387 -4.1300917 0.4999925 7.2539873 0.21639183 -0.79083943 2.6576445 -1.229837 -5.100028 2.2333748 -2.3764944 -2.8978057 -2.467515 -1.3104128 -1.9421858 -0.38929233 0.5093641 6.3806205 -0.6255429 -2.2840796 ... |
443,446 | Gibberellin A14 aldehyde is a C20-gibberellin obtained by selective reduction of the 10beta-carboxy group of gibberellin A14. It is a C20-gibberellin and a gibberellin monocarboxylic acid. It derives from a gibberellin A14. It is a conjugate acid of a gibberellin A14 aldehyde(1-). | 6.4388638 7.2240386 -0.6088628 -2.0179722 -5.496986 -4.7073555 -3.2447486 -1.6397914 0.87288725 7.66491 7.33441 -5.2733693 -2.0656438 9.496845 0.86101145 0.7618942 15.723838 -2.4548328 -9.132931 5.7362485 -2.9313502 -9.805943 -7.672163 0.086273685 -8.084518 1.1948714 1.0779119 12.48594 0.5109595 -3.5389283 1.5389822 1.... |
135,563,668 | Alpha-KDN-(2->3)-beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-{[8)-alpha-KDN-(2->]n->6}-D-GalpNAc (n = 1--9) is a branched oligosacharide consisting of a tetrasaccharide chain of deamino-alpha-neuraminyl (KDN), beta-D-galactosyl, N-acetyl-alpha-D-galactosaminyl and N-acetyl-D-galactosamine residues linked sequentially (2-... | -6.4976954 31.992315 12.069913 -10.65016 -15.684679 -62.50254 3.2922237 -4.3064866 26.799435 11.745198 8.300583 -17.53866 -25.457525 15.15379 8.696282 2.9202185 19.50072 -19.890198 -72.68854 39.84207 -20.728186 -58.599625 -35.92131 -18.935656 -22.769936 12.282282 16.178383 25.550573 4.4602695 -24.206114 12.042053 -20.5... |
56,927,899 | Moxifloxacinium(1+) is an organic cation obtained by protonation of moxifloxacin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a moxifloxacin. | 3.2237673 5.5965753 -5.326283 -0.91607577 -2.076713 -5.7095785 -9.745945 1.9000456 0.85142225 0.85426825 5.829302 -9.14454 -4.552476 14.009055 -0.2844412 2.2316594 10.699196 1.6165525 -10.645334 10.235631 -7.4864197 -2.1059747 -4.641765 -7.3420033 -3.930531 -1.1268252 -0.14583331 9.938901 -1.7177476 -1.9425193 3.054864... |
99,470 | 26-hydroxycholesterol is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has a role as a human metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a 26-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. | 6.2188134 5.340049 -1.4468179 -5.4610734 -4.2873025 -8.215116 -6.4241333 -0.10106373 0.899508 10.05374 6.493673 -8.93461 -1.8369017 11.155339 2.2126272 1.0723367 7.8073387 -3.648384 -9.756248 6.9809546 -10.238899 -9.015962 -10.617891 -3.8670135 -10.376072 4.0489492 1.6553108 17.647467 -2.022175 -7.152382 1.8585681 1.77... |
21,145,006 | L-ribulose 5-phosphate(2-) is a doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of L-ribulose 5-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It is a conjugate base of a L-ribulose 5-phosphate. | 2.2353292 7.0701747 2.8261752 -2.5936089 -1.8650502 -7.63718 -1.6661363 3.065057 0.23486039 2.7459905 5.425591 -4.2210393 -1.3684028 0.6020738 -0.51881826 -1.7538549 -0.26793784 -0.020177335 -7.495784 2.965362 -5.558282 -5.8236165 -3.9719682 -3.6235924 -4.7166004 1.9069146 1.1472385 3.503485 -2.8978047 -4.419988 -1.294... |
16,723,322 | 2,3-dihydro-4',4'''-di-O-methylamentoflavone is a biflavonoid that is 2,3-dihydroamentoflavone in which the hydroxy groups at positions 4' and 4'' have been replac ed by methoxy groups. It has been isolated from the leaves of Podocarpus macrophyllus var macrophyllus. It has a role as a plant metabolite. It is a biflavo... | -4.3407593 7.478964 -4.469922 -3.9402144 0.68196833 -14.991859 -11.148401 3.0879216 -1.9221238 2.1872315 14.208524 -15.248154 1.6316515 23.580734 12.325813 -0.9289936 10.090081 2.2293859 -21.6383 10.585204 -6.092882 -9.773495 1.2511505 -10.55287 2.1404984 -0.23107886 -2.3704205 17.018862 -5.14652 -4.045429 0.5400122 -1... |
121,232,647 | 9-(methylsulfinyl)nonamide is a monocarboxylic acid amide that is nonanamide acid in which one of the methyl hydrogens at position 9 has been replaced by a methylsulfinyl group. It has a role as a plant metabolite. It is a monocarboxylic acid amide and a sulfoxide. It derives from a nonanoic acid. | -0.6675519 1.2328694 -0.7659707 -1.9296707 2.5707498 -2.9647262 -1.5697498 3.0548255 -3.219134 3.077197 2.2143629 -6.247887 0.51258326 -1.1013792 -1.1653754 -3.6036901 -0.24241745 0.87578636 -6.529942 0.021289399 -3.7466533 -0.9010244 -1.0261573 -6.4715424 -0.8065038 5.160737 -0.620209 3.6898658 -3.8594766 -3.5733843 -... |
131,801,248 | (4S)-2,3-dehydroleucopelargonidin(1-) is an organic anion that is the conjugate base of (4S)-2,3-dehydroleucopelargonidin, obtained by deprotonation of the 3-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (4S)-2,3-dehydroleucopelargonidin. | -2.4255168 3.5227427 -1.8019357 -3.0461946 0.90204155 -9.754997 -4.568058 2.2905526 -1.2078745 1.5914468 5.2370143 -7.4823465 0.5550279 9.372086 6.66054 -0.49253392 3.329832 0.19900474 -10.961342 3.7517462 -3.0799837 -7.3499446 0.6160097 -5.8346415 1.725647 0.5020759 -1.0693452 6.725077 -1.9425908 -2.7749627 -0.7223500... |
638,144 | Diethyl fumarate is a dieter obtained by the formal condensation of fumaric acid with ethanol. It has a role as a metabolite. It derives from a fumaric acid. | 3.5946102 3.7809944 1.0605645 -3.3189945 -1.5686111 -3.747006 -3.2877626 0.765942 -2.2770803 2.859824 7.129779 -2.9567308 3.6487515 -0.18160978 -0.16198394 -2.2346716 2.2868853 0.23255344 -5.1692705 2.4863071 -0.6160386 -1.574094 0.25707904 -3.617625 -3.4520526 -1.3403304 1.8436277 4.7148304 -2.7325406 -3.676383 -0.300... |
6,717 | Lysergic acid is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline. | -1.0752186 4.052551 -2.683983 -0.26386002 -0.012983516 -7.5544405 -5.840345 1.2056752 -0.3573445 1.343802 0.4986953 -2.871492 0.45229155 6.910569 2.831785 -0.16206045 4.7139897 2.4181333 -5.504189 6.4279065 -4.182329 -1.8923135 -3.011418 -4.6629863 -0.9013686 -0.8814262 -1.0914979 6.4976435 -2.9452965 -2.4290805 -0.788... |
68,135 | 3-formylthiophene is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene. | 0.6471274 3.1775105 -1.9508644 -0.83096296 0.21670337 -1.8360302 -1.9326854 1.113399 -3.0320969 1.6719829 2.3043482 -1.6882193 1.5453999 3.191401 1.0566133 -1.1288968 1.3842906 0.9097091 -2.1622314 1.9076763 -1.3778222 -0.9131448 -0.28605834 -1.6854337 -1.470122 -0.07770065 0.14751133 2.501819 -0.8658639 -1.2101208 -0.... |
14,298,658 | 10-methyltetradecanoic acid is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chai... | 1.3352743 1.7312512 -0.038395643 -5.3714957 0.66572696 -3.0815659 -1.0333685 4.0271616 -4.013014 2.208778 2.4559033 -7.4522114 0.85916305 -1.0277317 -1.5113864 -3.582661 -0.97787654 1.6495088 -5.5696898 0.1558861 -4.427014 -2.9402013 -0.5693569 -8.424025 -1.8268713 4.090094 0.70404285 6.043431 -4.2728744 -4.474552 -0.0... |
5,312,117 | 2,4-dihydroxybenzenesulfonic acid is a dihydroxybenzenesulfonic acid that is resorcinol in which a hydrogen para- to one of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol. | -2.1742568 1.124712 -1.6136346 -1.2528049 1.5373769 -6.9450545 -2.2049074 1.5017859 -0.8194165 1.2085632 4.4216366 -4.3818674 -0.2920218 4.529084 4.949559 -0.85770917 1.3136749 -0.10102201 -7.038383 2.9033184 -3.8376896 -3.442381 1.3781497 -3.3875952 1.5313903 -1.2584927 -0.24249613 3.248065 -3.3042064 -1.0398538 -1.85... |
2,162 | Amlodipine is a fully substituted dialkyl 1,4-dihydropyridine-3,5-dicarboxylate derivative, which is used for the treatment of hypertension, chronic stable angina and confirmed or suspected vasospastic angina. It has a role as an antihypertensive agent, a calcium channel blocker and a vasodilator agent. It is a dihydro... | 1.2462338 8.902251 -3.8580973 -3.6727953 -0.05155492 -4.464263 -8.64253 1.2201474 -1.1626855 0.45719507 6.0579796 -5.202663 2.1220899 5.559303 -0.46609694 -1.290922 4.185502 1.8778005 -12.085117 5.4083424 -3.0036714 -1.9506233 0.21811405 -7.771525 -3.1682172 -2.3540783 -2.1073303 8.717824 -3.6754663 -6.1616173 -0.62111... |
21,669,911 | 5-O-beta-D-mycaminosyltylactone is a macrolide antibiotic that is tylactone having a beta-D-mycaminosyl residue attached at position 5. It has a role as a metabolite. It is a macrolide antibiotic, a monosaccharide derivative and an enone. It derives from a tylactone. It is a conjugate base of a 5-O-beta-D-mycaminosylty... | -0.6971952 8.014819 -5.9034715 1.5184577 -2.522315 -12.493911 -5.2618175 -0.57324284 4.637678 10.83884 2.9578354 -6.178684 -7.055745 18.850008 7.6798553 -0.8403927 9.83224 -4.8595285 -26.61921 11.111364 -9.100292 -19.816732 -9.973801 -1.3619329 -7.5738263 5.0246983 -2.0509138 12.771956 3.8538406 -12.926543 5.1734924 -4... |
91,855,232 | Beta-D-Galp-(1->4)-alpha-D-Galp-(1->3)-D-Galp is a galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-Galp-(1->4)-alpha-D-Galp and an alpha-D-galactosyl-(1->3)-D-galactose. | -2.3271272 9.6331835 5.842348 -0.016983312 0.92930377 -25.047787 2.4111874 -0.9167675 15.456633 4.907603 -1.6525576 -7.1546874 -12.516331 10.375101 6.412874 -3.263135 6.67057 -10.009365 -30.138466 13.955749 -6.702799 -17.26155 -13.268464 -6.0562177 -11.619432 3.2811313 2.19723 6.857161 2.209417 -6.1807647 2.5901735 -1.... |
2,372 | Bevantolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as oth... | -3.1383605 5.433801 0.13122702 -4.677919 1.9226955 -5.829139 -7.913856 2.2868967 -4.209322 2.4362493 8.472635 -8.530353 1.8717458 9.700737 5.620676 -2.3045342 1.8432273 0.7970946 -12.303105 5.8121624 -4.8226953 -3.1925185 0.46116814 -9.037043 -1.8856047 1.8041759 0.104032665 10.112735 -4.222809 -4.609909 1.7351635 -2.1... |
44,583,956 | Globosumone C is a benzoate ester obtained by the formal condensation of o-orsellinic acid with (3S,4S)-1,3,4-trihydroxypentan-2-one. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a benzoate ester, a member of resorcinols and a secondary alpha-hydroxy ketone. | 0.86007637 4.7900896 -0.75141215 -5.1646366 -2.8892074 -7.714668 -3.5265672 2.079329 -0.8901562 1.107844 6.6078424 -7.590593 2.0733128 5.023686 2.3044498 -0.4027881 3.056354 -0.46700683 -11.201502 3.9696288 -3.6631207 -7.15274 -0.273379 -5.743851 -1.5668684 -0.09159909 1.5934843 7.123597 -3.4192712 -4.252006 0.3026107 ... |
10,315,101 | Ballodiolic acid is a diterpenoid that is 3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid substituted by methyl groups at positions 5, 6 and 8a and a 5-hydroxy-3-(hydroxymethyl)pentyl group at position 5 (the 4aR,5S,6R,8aR stereoisomer). It is isolated from the whole plant of Ballota limbata (Syn.Otostegia lim... | 2.803345 3.1206446 0.0924778 -5.626449 -2.6639447 -3.363875 -3.0081453 2.0739055 0.36726826 6.487927 4.7612333 -6.7478848 -2.2799032 6.5883603 2.38623 -1.5700597 7.619142 -1.8615192 -7.5093493 4.8850455 -5.2599745 -9.669566 -6.8469677 -3.496812 -5.1477804 2.2839348 0.52132845 10.548653 -2.5636172 -6.8111777 1.3243102 -... |
15,953,752 | Quercetin 3,7-di-O-alpha-L-rhamnoside is a quercetin O-glycoside that is quercetin carrying two alpha-L-rhamnosyl residues at positions O-3 and O-7. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a trihydroxyflavone and a quercetin O-glycoside. It is a conjugate acid of a quercetin 3,7-bis-O-al... | -5.153332 7.2994084 0.8008241 -3.1188912 0.49733233 -22.726025 -3.1588974 1.5795269 10.626603 2.4243565 6.4951 -12.186461 -9.524399 20.217655 11.987023 0.36642504 11.095633 -7.148556 -31.648733 13.3010845 -9.14321 -18.953915 -7.0238423 -8.662378 -4.9680886 1.479353 -0.85868764 11.725268 -0.5414927 -6.2953277 1.705926 -... |
441,244 | Silver(1+) sulfadiazinate is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate. | -2.4816923 4.63576 -3.362879 -1.4100796 2.1486933 -6.304225 -6.608449 3.5457315 -2.3686855 3.970834 5.3156323 -6.0352907 0.79742414 4.4651785 4.589119 -2.888911 -0.7760826 -0.08191927 -9.440247 3.9657006 -6.277501 -0.8151596 -1.4563034 -3.4275968 -1.0391659 -1.2372556 -2.7078805 4.3242064 -3.0287304 -4.8143787 -1.30720... |
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