mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc(O)c3c(c2)occ(-c2ccc(OS([O-])(=O)=O)cc2)c3=O)[C@H](O)[C@H]1O</smiles> is the conjugate base of genistin 4',6''-disulfate. Its functional parent is genistein 7-O-beta-D-glucoside. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>S(O)(=O)(=O)C1=CC=C(C(CCCCCC)CCC)C=C1</smiles> is C10-LAS (TENTATIVE). It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with two beta-D-glucosyl residues attached to the 3- and 5-hydroxy groups. Its functional parent is delphinidin. It is a conjugate acid of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside betaine. It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C12=CC=CC=C1C3=C(C(=C2O)C(OC)=O)C=CC(O3)(C)C</smiles> is A benzochromene that is 2H-benzo[h]chromene which is substituted by two methyl groups at position 2, a methoxycarbonyl group at position 5, and a hydroxy group at position 6. Found in the Chinese medical plant Rubia cordifola, It has an anti-cancer effect by inhibition of TNF-alpha-induced NF-kappaB activation. It is also a dual inhibitor of  acyl-CoA:cholesterol acyltransferase 1 and 2 (ACAT1 and ACAT2), but is more selective for the ACAT2 isozyme. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of NF-kappaB inhibitor. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as benzochromene.
The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 17(18)-EpETE in which the epoxy group has (17R,18S)-configuration. It is a conjugate acid of a 17(R),18(S)-EETeTr(1-). It is an enantiomer of a 17(S),18(R)-EETeTr.
The molecule <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H]</smiles> is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has the role of pheromone. It has the role of plant metabolite. It is also related to or classified as lactol . It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>C1(=CN(C=C(C1=O)I)CC(=O)O)I</smiles> is A 4-pyridone in which the pyridone is iodo-substituted at C-3 and -5 and has a carboxymethyl substituent on nitrogen; used as a radiocontrast agent urography. It has the role of radioopaque medium.   It is also related to or classified as organoiodine compound . It is also related to or classified as 4-pyridones, monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)O)CO)O)O</smiles> is a N-acetyl-D-glucosamine 1-phosphate that is 2-deoxy-D-glucopyranose 1-(dihydrogen phosphate) substituted by an acetamido group at position 2. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite.
The molecule <smiles>C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-]</smiles> is major species at pH 7.3. It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=NC=C3)O[C@@H]1CN(C)C(=O)C4=CC=CC=C4F)[C@H](C)CO</smiles> is 2-fluoro-N-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-(2-pyridin-4-ylethynyl)-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-N-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>Oc1ccc(CC(OC(=O)\C=C\c2ccc(O)c(O)c2)C([O-])=O)cc1O</smiles> is the conjugate base of rosmarinic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC1=CC=C(C=C1)CN2C(=CC(=N2)C(=O)N[C@H]3[C@]4(CC[C@H](C4)C3(C)C)C)C5=CC(=C(C=C5)Cl)C</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 5-(4-chloro-3-methylphenyl)-1-(4-methylbenzyl)-1H-pyrazole-3-carboxylic acid with the amino group of (1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine. A potent and selective cannabinoid receptor type 2 (CB2 receptor) inverse agonist (Ki = 0.6 nM). It has a role as a CB2 receptor antagonist and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of pyrazoles, a secondary carboxamide, a member of monochlorobenzenes and a bridged compound.
The molecule <smiles>CCCCCCCCCCCCO</smiles> is A primary alcohol that is dodecane in which a hydrogen from one of the methyl groups is replaced by a hydroxy group. It is registered for use in apple and pear orchards as a Lepidopteran pheromone/sex attractant, used to disrupt the mating behaviour of certain moths whose larvae destroy crops. It has the role of insect attractant. It has the role of insecticide. It has the role of pheromone. It has the role of cosmetic. It has the role of plant metabolite. It has the role of bacterial metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylserine 36:2(1-) that is the conjugate base of 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-L-serine.
The molecule <smiles>CCCC(C)(COC(N)=O)COC(=O)NC(C)C</smiles> is A carbamate ester that is the mono-N-isopropyl derivative of meprobamate (which is a significant metabolite). Carisoprodol  interrupts neuronal communication within the reticular formation and spinal cord, resulting in sedation and alteration in pain perception. It is used as a muscle relaxant in the symptomatic treatment of musculoskeletal conditions associated with painful muscle spasm. It has the role of muscle relaxant. It is also related to or classified as carbamate ester.
The molecule <smiles>CC(=C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1O</smiles> is A tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has the role of antioxidant. It has the role of antimicrobial agent. It has the role of antimalarial. It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>Oc1cc(OS(O)(=O)=O)cc2occ(-c3ccc(OS(O)(=O)=O)cc3)c(=O)c12</smiles> is A bisulfonated derivative of genistein. Its functional parent is genistein. It is a conjugate acid of genistein 4',7-disulfate(2-). It is also related to or classified as heterocyclyl sulfate.
The molecule <smiles>C(CCCCCCCC)CCC(OCCCCCCCCCCCC)=O</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of dodecan-1-ol. Its functional parent is dodecan-1-ol. It is also related to or classified as dodecanoate ester .
The molecule <smiles>[H][C@@]12CCCC[C@@]11CCN[C@@H]2Cc2ccccc12</smiles> is morphinan. It is also related to or classified as morphinane alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>CCCCCCCCCCCCC[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 a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxypalmitoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxypalmitoyl-CoA.
The molecule <smiles>[C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]</smiles> is A cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by an oxo group and at positions 4 and 7 by methyl groups, respectively (the 4aR,7S,7aS-diastereomer). An iridoid monoterpenoid isolated from several Nepeta plant species. It has the role of plant metabolite. It is also related to or classified as cyclopentapyran, iridoid monoterpenoid.
The molecule <smiles>O(CC)C(=O)C=1C=COC1</smiles> is Ethyl 3-furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc([O-])cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3-O-beta-D-glucoside-5-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as oxonium betaine.
The molecule <smiles>[H][C@@]12CC(=O)N1[C@@H](C(O)=O)C(C)(C)S2</smiles> is A penam that consists of 3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane bearing a carboxy group at position 2 and having (2S,5R)-configuration. It is also related to or classified as penicillanic acids.
The molecule <smiles>COc1cc(O)c2c(c1)n(C)c1c(O)c(Oc3cccc4c3n(C)c3c5[C@H](O)[C@H](Oc5cc(O)c3c4=O)C(C)C)ccc1c2=O</smiles> is Atalanine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-glutamic acid and a L-serine.
The molecule <smiles>C(=C/O)\[C@@H](CC/C=C(/C=O)\C)C</smiles> is an 8-oxocitronellyl enol in which the chiral centre has R configuration. It is also related to or classified as 8-oxocitronellyl enol .
The molecule <smiles>Oc1c(Cl)cccc1Cl</smiles> is A dichlorophenol with the chloro substituents at positions 2 and 6. It is also related to or classified as dichlorophenol.
The molecule <smiles>C1=2C=3C=CC=CC3SC1=CC=CC2</smiles> is A mancude organic heterotricyclic parent that consists of a thiophene ring flanked by two benzene rings ortho-fused across the 2,3- and 4,5-positions. It has the role of keratolytic drug. It is also related to or classified as dibenzothiophenes, mancude organic heterotricyclic parent.
The molecule <smiles>CC1N[C@@H](C(O)=O)C(C)(C)S1</smiles> is A trimethyl-substituted thiazolidine carboxylic acid derived by cleavage of and loss of C=O from the azetidine ring of penicillanic acid. Its functional parent is penicillanic acid. It is also related to or classified as monocarboxylic acid, thiazolidines.
The molecule <smiles>NC(=[NH2+])NCCS([O-])(=O)=O</smiles> is zwitterionic form of taurocyamine arising from transfer of a proton from the sulfo to the guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCC(=O)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</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 (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of a (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-).
The molecule <smiles>CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC(COCC)=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)NC1=NOC(C)=C1C</smiles> is A biphenyl that is 1,1'-biphenyl substituted by (4,5-dimethyl-1,2-oxazol-3-yl)aminosulfonyl, ethoxymethyl, and (2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl groups at positions 2, 2' and 4', respectively. It is a dual antagonist of endothelin and angiotensin II receptors approved for the reduction of proteinuria in adults with primary immunoglobulin A nephropathy at risk of rapid disease progression. It has the role of antihypertensive agent. It has the role of endothelin A receptor antagonist. It has the role of angiotensin receptor antagonist. It has the role of nephroprotective agent.  It is also related to or classified as sulfonamide .  It is also related to or classified as isoxazoles . It is also related to or classified as biphenyls, azaspiro compound, benzyl ether.
The molecule <smiles>C(=C/O)\C(CC/C=C(/C=O)\C)C</smiles> is an alpha,beta-unsaturated aldehyde that is octa-2,7-dienal which is substituted by a hydroxy group at position 8, methyl groups at positions 2 and 6, and in which both double bonds have E configuration. It is also related to or classified as terpenoid . It is also related to or classified as enol . It is also related to or classified as alpha,beta-unsaturated aldehyde.
The molecule <smiles>C[C@@H]([NH2+][C@@H](CCCC[NH3+])C([O-])=O)C([O-])=O</smiles> is A D-alpha-amino acid zwitterion that is D-lysopine arising from transfer of two protons from the carboxy to the amino groups; the major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>NCCCC([O-])=O</smiles> is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has the role of human metabolite. Its functional parent is butyrate. It is also related to or classified as gamma-amino acid anion.
The molecule <smiles>O=C(O)CN=C1C(OC)=C(NC(CO)C)CC(C1)(O)CO</smiles> is Palythinol. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)N[C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> is an amino cyclitol that is (1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol in which one of the hydrogens attached to the nitrogen is replaced by a (1R,2S,3R,4R,5S,6S)-2,3,4,6-tetrahydroxy-5-(hydroxymethyl)cyclohexyl group. It is also related to or classified as secondary amino compound, amino cyclitol.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo Delta(4)-steroid that is progesterone which has been oxidised to introduce a double bond between positions 1 and 2. It is a 20-oxo steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a progesterone. It derives from a hydride of a steroid fundamental parent.
The molecule <smiles>NC(=O)c1c(Cl)cccc1Cl</smiles> is A member of the class of  benzamides that is benzamide substituted by chloro groups at positions 2 and 6. It has the role of herbicide. It has the role of marine xenobiotic metabolite.  It is also related to or classified as dichlorobenzene . It is also related to or classified as benzamides.
The molecule <smiles>C(=C/O)\[C@H](CC/C=C(/C=O)\C)C</smiles> is an 8-oxocitronellyl enol in which the chiral centre has S configuration. It is also related to or classified as 8-oxocitronellyl enol .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OC(=O)CCCCC2CCSS2)[C@@H](O)[C@H]1O</smiles> is conjugate base of lipoyl-AMP arising from deprotonation of the free phosphate OH group. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O)[NH2+][C@@H]2[C@@H]([C@H]([C@@H](C(=C2)CO)O)O)O)O</smiles> is A secondary ammonium ion resulting from the protonation of the amino group of validoxylamine B; major species at pH 7.3. It is a conjugate acid of validoxylamine B. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>O(C1=C(C=C2C3(OC(C4=C3C=CC=C4)=O)C=5C(OC2=C1)=CC(=C(C5)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)OC(C)=O)CN(CC(OCOC(C)=O)=O)CC(OCOC(C)=O)=O)C(C)=O</smiles> is an organic heteropentacyclic compound that is  calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has the role of fluorochrome. Its functional parent is calcein. It is also related to or classified as gamma-lactone .     It is also related to or classified as acetate ester . It is also related to or classified as xanthene dye, oxaspiro compound, organic heteropentacyclic compound, 2-benzofurans.
The molecule <smiles>C(=C/C(=O)O)\\C=C(\\C(=O)[O-])/[O-]</smiles> is a hexadienedioate compound having a 2-hydroxy substituent. It derives from a muconate. It is a conjugate base of a (2Z,4E)-2-hydroxymuconic acid.
The molecule <smiles>Cl[Cr](Cl)(=O)=O</smiles> is chromyl dichloride. Its functional parent is chromic acid. It is also related to or classified as chromium coordination entity.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCN</smiles> is an  aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 4-aminobutanoic acid. Its functional parent is butyryl-CoA. Its functional parent is gamma-aminobutyric acid. It is a conjugate acid of 4-aminobutanoyl-CoA(3-). It is also related to or classified as aminobutanoyl-CoA.
The molecule <smiles>CC[C@H](C)C(=O)Nc1ncc(nc1CCCNC(N)=[NH2+])-c1c[nH]c2ccccc12</smiles> is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of oxidized Cypridina luciferin. It is also related to or classified as guanidinium ion .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)O)O)O)C</smiles> is a pentahydroxyflavone that is flavone substituted with hydroxy groups at positions 3, 5, 7, 3' and 4' and prenyl groups at positions 6 and 5'. Isolated from Broussonetia papyrifera, it exhibits inhibitory activity against phospholipase A2 and tyrosinase. It has a role as a metabolite, an EC 3.1.1.4 (phospholipase A2) inhibitor and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of flavonols, a pentahydroxyflavone and a 3'-hydroxyflavonoid.
The molecule <smiles>C/C=C/C=C/C=C/[C@H](C/C=C/C=O)O</smiles> is A polyunsaturated fatty aldehyde that is (2E,6E,8E,10E)-dodeca-2,6,8,10-tetraenal in which the pro-S hydrogen at position 5 has been replaced by a hydroxy group.  It is also related to or classified as secondary allylic alcohol . It is also related to or classified as medium-chain fatty aldehyde . It is also related to or classified as hydroxy fatty aldehyde, alpha,beta-unsaturated aldehyde, polyunsaturated fatty aldehyde.
The molecule <smiles>CC(C)C12CCC(C)(O1)C(C2)OCC1=C(F)C=CC=C1Br</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-bromo-6-fluorophenyl)methoxy group.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as cineole, bromobenzenes, oxabicycloalkane, benzyl ether.
The molecule <smiles>CC1=C(C(=O)N(N1)C)C(=O)C2=C(C=C(C=C2)Cl)Cl</smiles> is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.
The molecule <smiles>C([C@H]1[C@]23C=CC[C@]2(CC([C@@]3(CC1)[H])(C)C)C)([O-])=O</smiles> is major microspecies at pH 7.3 of silphinene-15-oic acid. Its functional parent is silphinene. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 1-O-(indol-3-ylacetyl)-beta-D-glucose. Its functional parent is beta-D-glucose. It is also related to or classified as indolyl carbohydrate, indoleacetic acid ester conjugate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(cc(O)c2O)-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation consisting of delphinidin with three beta-D-glucosyl residues attached to the 3-, 3'- and 5-hydroxy groups. Its functional parent is delphinidin. It is a conjugate acid of delphinidin 3,3',5-tri-O-beta-D-glucoside betaine. It is also related to or classified as 5-hydroxyanthocyanin O-beta-D-glucoside . It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>OC[C@@H]1OC(O)[C@H](O)[C@H]1O</smiles> is the five-membered ring form of L-arabinose. It is also related to or classified as L-arabinose .
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@H](CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O)O[C@@H]1OC[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 triterpenoid saponin that is cycloastragenol with a 2-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl moiety attached at position 3 via a glycosidic linkage. Its functional parent is cycloastragenol. It is also related to or classified as triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C1C[C@H](N(C1)C(=O)CN)C(=O)O</smiles> is a dipeptide consisting of L-proline having a glycyl residue attached to its alpha-amino group. It has a role as a metabolite. It derives from a glycine and a L-proline. It is a tautomer of a Gly-Pro zwitterion.
The molecule <smiles>O[C@H](C(O)=O)c1ccc(O)cc1</smiles> is A 4-hydroxymandelic acid that has S-configuration. It is a conjugate acid of (S)-4-hydroxymandelate. It is also related to or classified as 4-hydroxymandelic acid . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1O</smiles> is dianion of deamido-NAD(+) arising from deprotonation of phosphate and carboxylic acid functions. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C</smiles> is a penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It derives from an ampicillin and an o-phthalaldehydic acid.
The molecule <smiles>NCC(O)CC(O)=O</smiles> is A gamma-amino acid comprising 4-aminobutyric acid having a 2-hydroxy substituent. Its functional parent is butyric acid. It is a conjugate acid of 4-amino-3-hydroxybutanoate. It is also related to or classified as gamma-amino acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is trianion of geranyl diphosphate arising from deprotonation of the three OH groups of the diphosphate; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.