mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(OC=C(C3=O)C4=CC(OC)=C(OC)C=C4)=C(C(OC)=C2)C)CO</smiles> is 3-(3,4-dimethoxyphenyl)-7-methoxy-8-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]([C@H](CO)O)[C@H]([C@@H](CO)O)O)CO)O)O)O</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>C[C@@H]1CC([C@@]23CC([C@@H]([C@H](O2)[C@@H](C)CC[C@@H](C4=CC(=C(C=C4Br)Br)O)OC)C)OC(=O)C[C@@H](OC(=O)C[C@@]1(O3)O)[C@@H](C)O)(C)C</smiles> is a member of the class of aplysiatoxins that has the structure of the parent aplysiatoxin, but is carrying an additional bromo substituent on the benzene ring at the position ortho to the phenolic hydroxy group. It is a cyanotoxin produced by several species of freshwater and marine cyanobacteria, as well as algae and molluscs. It has a role as a cyanotoxin, a carcinogenic agent and a marine metabolite. It is a member of aplysiatoxins, a bromophenol, a cyclic hemiketal, an ether, an organic heterotricyclic compound, a secondary alcohol and a spiroketal.
The molecule <smiles>C1=CC=C(C=C1)N2C(=O)C(C(=O)N2C3=CC=CC=C3)CC(=O)NCCCCCC(=O)O</smiles> is a monocarboxylic acid amide, being a derivative of (3,5-dioxopyrazolidin-4-yl)acetamide substituted at nitrogen by a 5-carboxypentyl chain. It is a member of pyrazolidines and a monocarboxylic acid amide.
The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a hexaric acid anion obtained by deprotonation of the two carboxy groups of 3-deoxy-D-threo-hex-2-ulosaric acid; major species at pH 7.3. It is a conjugate base of a 3-deoxy-D-threo-hex-2-ulosaric acid.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCC(=O)O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8E,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying three hydroxy substituents at positions 4, 5 and 17 (the 4S,5R,17R-stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a mouse metabolite. It is a resolvin, a secondary allylic alcohol, a triol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>OC(=O)CCCCCC#CCC#CCC#CCC#CCC#CCC</smiles> is 7,10,13,16,19-Docosapentaynoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC(=O)CBr</smiles> is an alpha-bromoketone that is acetone in which one of the hydrogens is replaced by a bromine atom. A poweful lachrymator, it was formerly used as a chemical weapon. It has a role as a lachrymator. It derives from an acetone.
The molecule <smiles>CC(=O)CCC1COC2=C1C(=C3C(=C2)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O</smiles> is the tetracyclic anthrafuran form of versicolorone. It is an anthrafuran, a versicolorone and a member of p-quinones.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of tetracosanoic acid (lignoceric acid), formed by deprotonation of the carboxy group. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 24:0 and a 2-saturated fatty acid anion. It is a conjugate base of a tetracosanoic acid.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C=C\\[C@H](/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (5Z,8E,10Z,13Z,15Z,19Z)-docosahexaenoic acid carrying two hydroxy substituents at positions 7 and 17 (the 7S,17R-stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a resolvin, a secondary allylic alcohol, a diol and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C3C(=O)C4=CC=CC=C4C3=O</smiles> is a quinoline derivative with a 1,3-dioxoindan-2-yl substituent at C-2. It has a role as a dye. It is a member of quinolines, a beta-diketone and an aromatic ketone.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]5([C@@H]3O[C@]6([C@@]5([C@@H]7C[C@H]6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)C(=O)OC)OC(=O)C</smiles> is a limonoid found in Azadirachta indica. It has a role as a plant metabolite. It is a limonoid, an acetate ester, an ether and a methyl ester. It derives from a tiglic acid.
The molecule <smiles>C(CO)[NH3+]</smiles> is a primary aliphatic ammonium ion that is the conjugate acid of ethanolamine arising from protonation of the primary amino function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of an ethanolamine.
The molecule <smiles>C1=CC=C(C(=C1)/C=C/C(=O)O)C(F)(F)F</smiles> is a member of the class of (trifluoromethyl)benzenes consisting of trans-cinnamic acid having a trifluoromethyl substituent at the ortho-position. It is a member of cinnamic acids and a member of (trifluoromethyl)benzenes. It derives from a trans-cinnamic acid.
The molecule <smiles>CCC[C@@H](C(=O)[O-])[NH2+][C@H](C)C(=O)[O-]</smiles> is conjugate base of (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a conjugate base of a (2S)-2-[(R)-1-carboxyethylamino]pentanoic acid. It is a tautomer of a (2S)-2-[(R)-1-carboxyethylamino]pentanoate.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4=CNC5=CC=CC=C54)O</smiles> is an acyl-CoA(4-) that is the tetraanion of indol-3-ylacetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of an indol-3-ylacetyl-CoA.
The molecule <smiles>C(C(=O)O)[C@](CP(=O)(O)O)(C(=O)O)O</smiles> is a dicarboxylic acid that is succinic acid in which the methylene hydrogens at position 2 have been replaced by phosphonomethyl and hydroxy groups (the R-enantiomer). It is a dicarboxylic acid, a hydroxy carboxylic acid, a tertiary alcohol and a member of phosphonic acids. It derives from a succinic acid. It is a conjugate acid of a (R)-2-(phosphonomethyl)malate(3-).
The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O</smiles> is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It derives from a dichloroacetic acid.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an organic heterotetracyclic compound, a cyclic ether, a polyphenol and a stilbenoid.
The molecule <smiles>CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC</smiles> is a member of the class of aminopyrimidines that is 4-(1-methylindol-3-yl)pyrimidin-2-amine in which one of the amino hydrogens is replaced by a 2-methoxy-4-[2-(dimethylamino)ethyl](methyl)amino-5-acrylamidophenyl group. Used (as the mesylate salt) for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It is a member of indoles, an aminopyrimidine, a biaryl, a secondary amino compound, a tertiary amino compound, a monomethoxybenzene, a member of acrylamides, a substituted aniline and a secondary carboxamide. It is a conjugate base of an osimertinib(1+).
The molecule <smiles>CCC(C(O)=O)C(O)=O</smiles> is A dicarboxylic acid obtained by substitution of one of the methylene hydrogens of malonic acid by an ethyl group. It has the role of human metabolite. Its functional parent is malonic acid. It is a conjugate acid of ethylmalonate. It is a conjugate acid of ethylmalonate(2-). It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,23Z,26Z,29Z,32Z,35Z)-3-hydroxyoctatriacontapentaenoyl-CoA(4-).
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is an organophosphate oxoanion that is the hexaanion formed from 2'-(5-triphosphoribosyl)-3'-dephospho-CoA by global loss of protons from the di- and tri-phospho groups. It is a conjugate base of a 2'-(5-triphosphoribosyl)-3'-dephospho-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-D-mannopyranose joined in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a beta-D-mannose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>C(/C=[N+](/O)\\[O-])C(=O)O</smiles> is an aci-nitro compound resulting from the tautomerisation of the nitro group of 3-nitropropanoic acid. It is a conjugate acid of a 3-(dioxido-lambda(5)-azanylidene)propanoate(2-) and a 3-aci-nitropropanoate. It is a tautomer of a 3-nitropropanoic acid.
The molecule <smiles>C([C@H]([C@H](C(=O)O)O)O)O</smiles> is an erythronic acid in which the stereocentres at positions 2 and 3 both have R-configuration (the D-enantiomer). It is a conjugate acid of a D-erythronate. It is an enantiomer of a L-erythronic acid.
The molecule <smiles>CC(C)(C)OC(=O)CC[C@]1([C@@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N4CCCCC4</smiles> is an organonitrogen compound, an organooxygen compound and a tert-butyl ester. It derives from an alpha-amino acid.
The molecule <smiles>COC(=O)CN</smiles> is a glycinyl ester obtained by the formal condensation of the carboxy group of glycine with methanol. It has a role as a metabolite.
The molecule <smiles>C(CNC(=O)CCC)(=O)O</smiles> is A N-acylglycine obtained by formal condensation of the carboxy group of butyric acid with the amino group of glycine. It has the role of human urinary metabolite. Its functional parent is butyric acid. It is a conjugate acid of butyrylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C1CN(CCN1CC/C=C\\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO</smiles> is a thioxanthene derivative having a chloro substituent at the 2-position and an alkylidene group at the 10-position with undefined double bond stereochemistry. It has a role as a H1-receptor antagonist, a serotonergic antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist and a first generation antipsychotic. It is a N-alkylpiperazine, a primary alcohol and a member of thioxanthenes.
The molecule <smiles>OC(=O)c1cccnc1C(O)=O</smiles> is A pyridinedicarboxylic acid that is pyridine substituted by carboxy groups at positions 2 and 3. It is a metabolite of tryptophan. It has the role of NMDA receptor agonist. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of quinolinate. It is a conjugate acid of quinolinate(1-). It is also related to or classified as pyridinedicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-]</smiles> is a pyridinium salt that has N-hexadecylpyridinium as the cation and chloride as the anion. It has antiseptic properties and is used in solutions or lozenges for the treatment of minor infections of the mouth and throat. It has a role as an antiseptic drug and a surfactant. It is a chloride salt and an organic chloride salt. It contains a cetylpyridinium.
The molecule <smiles>CCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> 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-hydroxyoctanoyl-CoA(4-).
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1C)[C@@H](C)CC)C)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C</smiles> is a cyclodepsipeptide constructed from Pip, MeVal, Val, MeAsp, MeIle, MeIle, Gly, MeVal, Tyr(Me) and D-Lac residues. It has a role as a fungal metabolite. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C[C@@H]1C(=O)CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-dehydro-2,3,6-trideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-dehydro-2,3,6-trideoxy-alpha-D-glucose(2-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (18R)-18-hydroxynonadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (18R)-18-hydroxynonadecanoic acid. It is a conjugate acid of an ascr#34(1-).
The molecule <smiles>C(CNC(=O)CC)(=O)O</smiles> is A N-acylglycine obtained by formal condensation of the carboxy group of propionic acid with the amino group of glycine. It has the role of human urinary metabolite. Its functional parent is propionic acid. It is a conjugate acid of propionylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>C1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by an alpha-D-arabinopyranosyl residue at position 3. It has a role as a metabolite. It is an alpha-D-arabinopyranoside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative, a tetrahydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from an alpha-D-arabinopyranose and a (+)-taxifolin.
The molecule <smiles>CC(C)(C1=CC=C(C=C1)OC)O</smiles> is a tertiary alcohol that is propan-2-ol substituted by a 4-methoxyphenyl group at position 2. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is a monomethoxybenzene and a tertiary alcohol.
The molecule <smiles>CC(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2=CC=CC(=C2)CO</smiles> is an aromatic primary alcohol resulting from the hydroxylation of the 3'-methyl group of the phenyl ring of torasemide. It is a metabolite of torasemide. It has a role as a drug metabolite and a human xenobiotic metabolite. It is a N-sulfonylurea, an aminopyridine, a secondary amino compound and an aromatic primary alcohol. It derives from a torasemide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are stearoyl and (8Z,11Z,14Z)-eicosatrienoyl group respectively. It has a role as a mouse metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid and an octadecanoic acid.
The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylofuranose and beta-D-glucopyranose residues joined in sequence by a (1->6) glycosidic bond. It derives from a beta-D-xylofuranose and a beta-D-glucose.
The molecule <smiles>CC/C=C\\CC1C(C=CC1=O)CCCCCCCC(=O)OC[C@H](CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)OC(=O)CCCCCCCC3C=CC(=O)C3C/C=C\\CC</smiles> is an arabidopside in which the glyceride moiety is acylated by cis-12-oxophytodienoyl groups at positions 1 and 2, and in which the and in which the carbohydrate moiety is a beta-D-galactopyranosyl group. The cyclopentenone moiety of both acyl groups is cis-disubstituted. It is an arabidopside, a beta-D-galactoside, a 1,2-diacyl-3-beta-D-galactosyl-sn-glycerol and a diester.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H](CO)[C@H]([C@H](COP(=O)(O)O)O)O)CO)O)O</smiles> is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a 5-phosphate beta-WTA (Staphylococcus aureus Wall Teichoic Acid) analogue. It is an amino disaccharide and a disaccharide phosphate.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)COC(=O)C)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diol, a pentacyclic triterpenoid and an acetate ester.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having twenty-two prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>O1C(OC2=C3C(OC(=O)C=C3C4=CC=CC=C4)=C5C(OC(C=C5)(C)C)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-({8,8-dimethyl-2-oxo-4-phenyl-2H,8H-pyrano[2,3-f]chromen-5-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CC(=O)C3C(O)=C2)C4=CC=C(OC5OC(C(O)C(O)C5O)CO)C=C4)CC=C(C)C)CO</smiles> is Flavaprenin 7,4'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)O)CO)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a polysaccharide derivative with a repeating unit consisting of beta-D-galactosyl, beta-D-galactosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4), to the galactosyl residue at the non-reducing end of which is attached a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide unit via a (1->3) linkage, with all repeating units being linked (1->6). Desialylated capsular polysaccharide of Streptococcus suis serotype 14.
The molecule <smiles>CC(C)N(C1=CC=CC=C1)C(=O)CS(=O)(=O)O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a phenyl(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide propachlor. It has a role as a marine xenobiotic metabolite. It is an anilide and an organosulfonic acid.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is a member of the class of N-(2-naphthyl)carboxamides that is 5-carbamimidamido-N-(naphthalen-2-yl)pentanamide in which one of the hydrogens at position 2 has been replaced by a benzamido group. It is a member of benzamides, a N-(2-naphthyl)carboxamide and an arginine derivative.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-formyl-L-phenylalanine. It is a conjugate base of a N-formyl-L-phenylalanine.
The molecule <smiles>CCCCCC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of 15-oxo-HETE-CoA; major species at pH 7.3. It is a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a 15-oxo-ETE-CoA.
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=CC(=[N+](C)C)C=C4OC5=C3C=CC(=C5)N(C)C)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]</smiles> is an organic bromide salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhod-2(1+).
The molecule <smiles>CCCCCCCCCCC/C=C\\CCCCC(=O)O</smiles> is the cis-isomer of octadec-6-enoic acid, a long-chain fatty acid. It has a role as a plant metabolite. It is a conjugate acid of a petroselinate.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has S at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a N-acyl-L-alanine. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine.
The molecule <smiles>OC(=O)CCCCN(Cc1ccc(cc1)[N+]([O-])=O)CP(O)(O)=O</smiles> is A C-nitro compound that is the N-(4-nitrobenzyl),N-phosphonomethyl derivative of 5-aminovaleric acid. It has the role of epitope. Its functional parent is valeric acid. It is also related to or classified as monocarboxylic acid, phosphonic acids, C-nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O</smiles> is a very long-chain fatty acid that is hexacosanoic acid carrying a beta-oxo substituent. It is a very long-chain fatty acid and a 3-oxo fatty acid. It derives from a hexacosanoic acid.
The molecule <smiles>CC(=O)NCC([O-])=O</smiles> is an N-acylglycinate arising from deprotonation of the carboxy group of N-acetylglycine; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as N-acylglycinate . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of phenylalanine. It is a phenylalanine and a D-alpha-amino acid. It is a conjugate base of a D-phenylalaninium. It is a conjugate acid of a D-phenylalaninate. It is an enantiomer of a L-phenylalanine. It is a tautomer of a D-phenylalanine zwitterion.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C(O)=O</smiles> is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by beta-D-glucosyloxy and methyl groups respectively (the 1S,4aS,7S,7aR-diatereomer). It has the role of plant metabolite. Its functional parent is 7-deoxyloganetic acid. It is a conjugate acid of 7-deoxyloganate. It is also related to or classified as beta-D-glucoside . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid, monosaccharide derivative, monoterpene glycoside, alpha,beta-unsaturated monocarboxylic acid.