mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)CCC(C)CCCCC(C)C</smiles> is an alkane that is dodecane substituted by methyl groups at positions 2, 7 and 10. It has a role as a human metabolite. It derives from a hydride of a dodecane.
The molecule <smiles>NC(=O)CC([NH3+])C(O)=O</smiles> is asparaginium. It is a conjugate acid of asparagine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C(C/C=C(/CC/C=C(/CC[C@H]1C(O1)(C)C)\C)\C)/C=C(/CC/C=C(/CC[C@H]2C(O2)(C)C)\C)\C</smiles> is A squalene triterpenoid obtained by epoxidation accross the 2,3- and 22,23-double bonds of squalene. It has the role of plant metabolite.  It is also related to or classified as epoxide . It is also related to or classified as squalene triterpenoid.
The molecule <smiles>CCN[C@@H](C)Cc1cccc(c1)C(F)(F)F</smiles> is the S-enantiomer of fenfluramine. It stimulates the release of serotonin and selectively inhibits its reuptake, but unlike fenfluramine it does not possess catecholamine agonist activity. It was formerly given by mouth as the hydrochloride in the treatment of obesity, but, like fenfluramine, was withdrawn wolrdwide following reports of valvular heart defects. It has the role of serotonergic agonist. It has the role of appetite depressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as fenfluramine .
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1N</smiles> is A UDP-amino sugar having 2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-glucose as the sugar component. It is a conjugate acid of UDP-2-acetamido-4-azaniumyl-2,4,6-trideoxy-alpha-D-glucose(1-). It is also related to or classified as UDP-2-acetamido-4-amino-2,4,6-trideoxy-D-glucose .
The molecule <smiles>CN1C=NC(=N)C2=C1N=CN2</smiles> is a methyladenine that is adenine substituted with a methyl group at position N-3. It has a role as a human metabolite and an autophagy inhibitor.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is henicosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d38:1) . It is also related to or classified as ceramide .
The molecule <smiles>[NH3+]CCc1ccccc1</smiles> is the cation obtained by protonation of the amino group of 2-phenylethylamine. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of 2-phenylethylamine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CN(C)c1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-monophosphate having N,N-dimethylguanine as the nucleobase. Its functional parent is guanosine 5'-monophosphate. It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1OS([O-])(=O)=O)C([O-])=O</smiles> is A organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>CN(C)S(=O)(=O)c1ccc(O)cc1</smiles> is 4-hydroxy-N,N-dimethylbenzenesulfonamide. Its functional parent is 4-hydroxybenzenesulfonic acid. It is also related to or classified as sulfonamide .
The molecule <smiles>C1=C2C(=NC=NN2C(=C1)[C@]3([C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C#N)N</smiles> is a C-nucleoside phosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a phosphate group. In cells, GS-441524 monophosphate gets converted into the pharmacologically active triphosphate form (GS-443902). It has a role as an anticoronaviral agent, an antiviral drug and a drug metabolite. It is a C-nucleoside phosphate, an aromatic amine, a nitrile and a pyrrolotriazine. It derives from a GS-441524.
The molecule <smiles>COP(=O)(OC)OC1=C(Cl)C2C=CCC12</smiles> is heptenophos. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.  It is also related to or classified as organochlorine compound . It is also related to or classified as organophosphate insecticide, trialkyl phosphate.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC/C=C(/CC/C=C(/CC[C@H]3C(O3)(C)C)\C)\C)C)[H])(C)C)O</smiles> is A triterpenoid that is an intermediate in the biosynthesis of alpha-onocerin by the fern Lycopodium clavatum. It has the role of plant metabolite. It is also related to or classified as epoxide . It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as carbobicyclic compound, olefinic compound.
The molecule <smiles>[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)(COP(OCC(COP(OC[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)([O-])=O)=O)([O-])=O)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is a tetralinoleoyl cardiolipin with an oxidized glycerol. It is also related to or classified as cardiolipin ketone(2-) .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS([O-])(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C([O-])=O</smiles> is A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) in which the galactose moiety has beta-configuration at the anomeric centre. It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronate)-6-O-sulfonato-D-galactopyranose(2-) .
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-pregnane 3alpha,20alpha-diol 3-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C(CSSCCO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(=O)O)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)O)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)C(=O)O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyl-(1->3)-alpha-D-galacturonosyloxy disaccharide units linked via a dithiodiethyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is an oligosaccharide derivative and an organic disulfide.
The molecule <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5C(C=CC4)=CC=CC5)=O)=CC=CC3)C=C1</smiles> is 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 1-naphthalenyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1(C(=C(CC2)C)CCC3=C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])C)C)[H])(C)C)O</smiles> is A triterpenoid that is ethane in which each carbon has been substituted by a (4aS,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl group. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as olefinic compound.
The molecule <smiles>[H]C(=O)C(O)C(C([H])=O)C1=C(O)C=C(OC)C2=C1OC(=O)C=3C(=O)CCC32</smiles> is A 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-6-yl group at the 3-position. It is a conjugate acid of aflatoxin B1 dialdehyde(1-). It is also related to or classified as dialdehyde, furochromene.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@H](O)[C@@H]1O[C@@H]1OC(=C[C@H](O)[C@H]1O)C(O)=O</smiles> is A 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. Its functional parent is 4-deoxy-Delta(4)-beta-D-GlcpA. Its functional parent is beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc. It is a conjugate acid of beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-). It is also related to or classified as 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose . It is also related to or classified as acetamides, oligosaccharide sulfate.
The molecule <smiles>[C@@]12([C@@]([C@@]3(C(CC1)=CC(CC3)=O)C)(CC[C@]4(C)[C@H](CC[C@@]24[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)OS([O-])(=O)=O)O)C([O-])=O)[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of testosterone 17-O-(3-sulfo-beta-D-glucuronide) arising from deprotonation of the carboxylic and sulfate groups; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)N[C@@H]3N2C=N[C@H]3C4=CC=C(C=C4)O</smiles> is an alkaloid that is 3a,4-dihydroimidazo[1,5-a]quinazolin-5(3H)-one substituted by a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium paneum. It has a role as a Penicillium metabolite. It is an organic heterotricyclic compound, an alkaloid and a member of phenols.
The molecule <smiles>FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5N=CC=CC5C=CC4)=O)=CC=CC3)C=C1</smiles> is 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 8-quinolinyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@H](C(CC2)=C)CC[C@H]3C(CC[C@@]4([C@@]3(CC[C@@H](C4(C)C)O)C)[H])=C)C)[H])(C)C)O</smiles> is A triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as olefinic compound.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[H])[H])(CC[C@]4([H])[C@@H](O)C)[H])C)[H])C</smiles> is A steroid glucuronide anion that is the conjugate base of 5beta-pregnane 3alpha,20alpha-diol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>C1=CN(C(=NCCCC[C@@H](C(=O)O)N)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. It is a pyrimidine ribonucleoside 5'-monophosphate, a member of cytidines, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It derives from a lysidine and a cytidine 5'-monophosphate. It is a conjugate acid of a lysidine monophosphate(1-).
The molecule <smiles>C(CS([O-])(=O)=O)NC(CC)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) . It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>C(\C=C/C=C\C(C/C=C\CCCCCC(O)=O)OO)=C/C(C/C=C\CC)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (7Z,11Z,13Z,15E,19Z)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of (7Z,11Z,13Z,15E,19Z)-10,17-bis(hydroperoxy)docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H]([NH3+])[C@@H]1O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC1=C(C(=C(C=C1)C)O)C(=O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid carrying two methyl groups at the 3 and 6 positions. It derives from a salicylic acid.
The molecule <smiles>[C@H]1(C/C=C(\C)/C=C)C(=C)CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It is also related to or classified as diterpene .
The molecule <smiles>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has the role of cofactor. It has the role of fundamental metabolite. It is a conjugate acid of NADH(2-). It is also related to or classified as NAD, NAD(P)H.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](N)[C@@H]1O</smiles> is A dTDP-sugar having 3-amino-3,6-dideoxy-alpha-D-glucose as the sugar component. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-3-azaniumyl-3,6-dideoxy-alpha-D-glucose(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>O1C([C@H](OC(=O)C)C(OC(=O)C)[C@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)C</smiles> is Myricetin 3-(3'',4''-diacetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C=C1)C(C(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion. It derives from an acetate. It is a conjugate base of a mandelic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)C1=CC=C(F)C=C1</smiles> is A biphenyl that is 1,1'-biphenyl substituted by a fluoro group at position 4 and a acetylamino group at position 4'. It induces neoplastic lesions in rats. It has the role of carcinogenic agent. It is also related to or classified as N-acetylarylamine . It is also related to or classified as secondary carboxamide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as biphenyls.
The molecule <smiles>OC(=O)C1=CC=CC(Br)=C1</smiles> is A bromobenzoic acid carrying a single bromo subsituent at the 3-position. It is also related to or classified as bromobenzoic acid.
The molecule <smiles>[C@H]1(CCC(=C)C=C)C(C)=CC[C@@]2([C@]1(C)CCCC2(C)C)[H]</smiles> is A diterpene derived from labdane by dehydrogenation across the C(7)-C(8), C(13)-C(16) and C(14)-C(15) bonds. It is also related to or classified as diterpene .
The molecule <smiles>[H][C@@]12CC[C@@]3(C)CCC[C@@](C)(O)[C@]3([H])[C@@]1([H])OC(=O)C2=C</smiles> is A sesquiterpene lactone isolated from Saussureae Radix and has been shown to exhibit inhibitory activity against melanogenesis. It has the role of metabolite. It has the role of melanin synthesis inhibitor. It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>CC(=O)\C=C\C1=C(C)CCCC1(C)C</smiles> is an ionone that is but-3-en-2-one substituted by a 2,6,6-trimethylcyclohex-1-en-1-yl group at position 4. It has the role of antioxidant. It has the role of fragrance. It is also related to or classified as ionone .
The molecule <smiles>C(/C=C\C=C/C(C/C=C\C/C=C\CCC(O)=O)OO)=C\[C@H](CCCCC)OO</smiles> is A hydroperoxydocosapentaenoic acid that is (4Z,7Z,11Z,13Z,15E)-docosapentaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has the role of human xenobiotic metabolite. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoic acid. It is a conjugate acid of (4Z,7Z,11Z,13Z,15E,17S)-10,17-bis(hydroperoxy)docosapentaenoate. It is also related to or classified as hydroperoxydocosapentaenoic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A trisaccharide consisting of beta-D-glucopyranosyl, alpha-L-rhamnopyranosyl and beta-D-glucopyranosyl residues connected in sequence by (1->4) and (1->3) links, respectively. It is also related to or classified as beta-D-Glcp-(1->4)-alpha-L-Rhap-(1->3)-D-Glcp .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O</smiles> is an octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the all-cis-isomer). It has been isolated from Lithospermum officinale and fish oils. It has a role as a plant metabolite, a Daphnia galeata metabolite and a mouse metabolite. It is an omega-3 fatty acid, a long-chain fatty acid and an octadecatetraenoic acid. It is a conjugate acid of a (6Z,9Z,12Z,15Z)-octadecatetraenoate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A  nucleotide-sugar oxoanion that is the dianion of dTDP-alpha-D-glucose arising from deprotonation of both OH groups of the diphosphate. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(CCCCCCCCCCCC)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxytetradecanoyl-CoA; major species at pH 7.3. Its functional parent is myristoyl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C2C(CC3=CC=CC=C23)=C1</smiles> is A member of the class of fluorenes that is 9H-fluorene substituted by a (2-carboxybenzoyl)amino group at position 2. It has the role of carcinogenic agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, benzoic acids, fluorenes, dicarboxylic acid monoamide.
The molecule <smiles>[H]C(=O)CC([H])=C([H])CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3,8-dioxooct-5-enoyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>OC(CC/C=C\C/C=C\CC(\C=C/C=C\C=C\[C@H](C/C=C\CC)OO)OO)=O</smiles> is A docosanoid that is (4Z,7Z,11Z,13Z,15E,19Z)-docosahexaenoic acid carrying two hydroperoxy substituents at positions 10 and 17. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,11Z,13Z,15E,17S,19Z)-10,17-bis(hydroperoxy)docosahexaenoate.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid.
The molecule <smiles>COP(=S)(OC)Oc1ccc(cc1)S(=O)(=O)N(C)C</smiles> is famphur. It has the role of agrochemical. It has the role of anthelminthic drug. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-hydroxy-N,N-dimethylbenzenesulfonamide. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>C1(C(=C(C(C(=C1OC)[O-])=O)C)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-demethylubiquinone(1-), organic molecular entity.
The molecule <smiles>C1=CC(=CN=C1)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as 3-pyridylacetyl. It has a role as a metabolite. It is a N-acylglycine and a member of pyridines.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)[C@H]3[C@@H]1CO[C@H](C3)C</smiles> is Ulosporin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCCCCCCCC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxydodecanoyl-CoA; major species at pH 7.3. Its functional parent is lauroyl-CoA(4-). It is also related to or classified as 2-hydroxy-fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) . It is also related to or classified as fatty acyl-CoA(4-) .
The molecule <smiles>O1[C@H]([C@@H](O)C(O)(C1=O)C([O-])=O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as gamma-lactone .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O)C=C4)CC3)(CC[C@@]2([C@@H](O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C([O-])=O)[C@@H]1O)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estriol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic group; major species at pH 7.3. It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(=O)NCCCC</smiles> is A monocarboxylic acid amide formed by nucleophilic ring cleavage of the beta-lactam ring of amoxicillin by butylamine. Its functional parent is amoxicillin. It is a conjugate acid of amoxicilloyl-butylamine(1-). It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>CC(=O)NCCC[NH2+]CCCC[NH2+]CCC[NH3+]</smiles> is trication of N(1)-acetylspermine arising from protonation of the one primary and two secondary amino groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is a conjugate acid of N(1)-acetylspermine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C1[C@@]2([C@]([C@]3([C@@]([C@@]4(C(C=C3)=CC(=O)CC4)C)(CC2)[H])[H])(CC1)[H])C</smiles> is Androst-4,6-diene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C=1(C(=CC(=CC1C(C)C)OC=2C=CC=CC2)C(C)C)N=C=NC(C)(C)C</smiles> is an aromatic ether that is 1,3-diisopropyl-5-phenoxybenzene in which the hydrogen atom at position 2 is substituted by a [(tert-butylimino)methylene]amino group. The active insecticide of the proinsecticide diafenthiuron. It has the role of acaricide. It has the role of insecticide. It has the role of oxidative phosphorylation inhibitor. Its functional parent is diphenyl ether.   It is also related to or classified as carbodiimide . It is also related to or classified as benzenes, aromatic ether.