mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(C(O)=C3)C)C4=CC=C(O)C=C4)CO</smiles> is 6-C-Methylkaempferol 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>N[C@@H](\C=C\ONC=O)C(O)=O</smiles> is 2-amino-4-formylaminooxy-but-3E-enoic acid. It has the role of metabolite. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A dodecaprenyl diphosphate having two (E)- and nine (Z)-double bonds. Its functional parent is ditrans,polycis-dodecaprenyl phosphate. It is a conjugate acid of ditrans,polycis-dodecaprenyl diphosphate(3-). It is also related to or classified as dodecaprenyl diphosphate .
The molecule <smiles>COCC(=O)[O-].[Na+]</smiles> is an organic sodium salt comprising equal numbers of sodium and methoxyacetate ions. It has a role as an apoptosis inducer, a mutagen, an antineoplastic agent and a human xenobiotic metabolite. It contains a methoxyacetate.
The molecule <smiles>CCC(O)C(=O)CC</smiles> is A hexanone that is hexan-3-one substituted by a hydroxy group at position 4.  It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as secondary alcohol . It is also related to or classified as hexanone.
The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O</smiles> is pentetic acid. It has the role of copper chelator. It is a conjugate acid of pentetate(1-). It is also related to or classified as pentacarboxylic acid.
The molecule <smiles>O=C1OC=2C3=C(O)C=C(OC)C=C3C(C)=CC2C(=C1O)OC</smiles> is 3,10-dihydroxy-4,8-dimethoxy-6-methylbenzocoumarin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN[C@H](CO2)C)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@@H]([C@@H](O[C@H]2OC(=C(O)[C@H](O)[C@H]2OS(O)(=O)=O)C(O)=O)[C@H](O)[C@@H](NS(O)(=O)=O)[C@@H]1O)CO</smiles> is an oligosaccharide sulfate consisting of 2-O-sulfo-beta-L-threo-hex-4-enopyranuronose and 2-deoxy-2-(sulfoamino)-beta-D-glucopyranose joined in sequence by a (1->4) glycosidic bond.  It is also related to or classified as enol .  It is also related to or classified as disaccharide . It is also related to or classified as monocarboxylic acid, sulfamic acids, oligosaccharide sulfate.
The molecule <smiles>CC1=CC(=O)O[C@@H](C1(C)C)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of a [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-).
The molecule <smiles>C1=CC(=CC=C1/C=C/C=C/C=C/C(=O)C2=CC=C(C=C2)O)O</smiles> is an enone that consists of 7-oxohepta-1,3,5-triene-1,7-diyl moiety substituted by a 4-hydroxyphenyl substituent at C-1 and at C-7. It is isolated from the rhizomes of Etlingera elatior and has been found to inhibit lipid peroxidation. It has a role as a metabolite and an antioxidant. It is a polyphenol, an enone and an aromatic ketone.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=CC=C3)C(O)=CC(O)=C2OC(=O)C(CC)C</smiles> is 8-Hydroxygalangin 3-methyl ether 8-methylbutyrate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(=O)c1cc(OC)c(O)c(OC)c1O</smiles> is an  aromatic ketone that is  propan-1-one substituted by a 2,4-dihydroxy-3,5-dimethoxyphenyl group at position 1. It has been isolated from the leaves of Garcia parviflora. It has the role of plant metabolite. It is also related to or classified as resorcinols, dimethoxybenzene, aromatic ketone.
The molecule <smiles>CC(C)=CCC\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/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is A tridecaprenyl diphosphate having two (E)- and ten (Z)-double bonds. It is a conjugate acid of ditrans,polycis-tridecaprenyl diphosphate(3-). It is also related to or classified as tridecaprenyl diphosphate .
The molecule <smiles>[6Li]</smiles> is the stable isotope of lithium with relative atomic mass 6.015122, 7.5 atom percent natural abundance and nuclear spin 1.
The molecule <smiles>COC1=CC=CC(=C1)C2=NC3=C(C4=C(S3)CCCCC4)C(=O)N2</smiles> is 2-(3-methoxyphenyl)-3,5,6,7,8,9-hexahydrocyclohepta[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has a role as an antiemetic, a dopaminergic antagonist, an alpha-adrenergic antagonist, a cholinergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and a dopamine receptor D2 antagonist. It is an organochlorine compound, a N-alkylpiperazine, a N-methylpiperazine and a member of phenothiazines. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>O([C@@H]1OCC(OC(=O)C)(C1O)CO)C2[C@@H](O)[C@H](O)CO[C@H]2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC(O)=C(O)C=C5</smiles> is Luteolin 7-(3'''-acetylapiosyl-(1->2)-xyloside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosylmannose consisting of alpha-D-galactopyranose and beta-D-mannopyranose joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-galactose. Its functional parent is beta-D-mannose. It is also related to or classified as glycosylmannose.
The molecule <smiles>B(B(O)O)(O)O</smiles> is a boron oxoacid. It has a role as an inorganic acid. It derives from a hydride of a diborane(4).
The molecule <smiles>CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@H]([C@]2(C)CCC(=O)OC)C(C)(C)O)(C)CCC(=O)O)C(=C)C</smiles> is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a metabolite, an antibacterial agent and a plant metabolite. It is a triterpenoid, a tertiary alcohol, a hydroxy monocarboxylic acid, a methyl ester and a dicarboxylic acid monoester.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@@]4(CC=C32)C(O)=O)C1(C)C</smiles> is A  pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is friedelin.   It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CC(C)=CCC\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\COP(O)(=O)OP(O)(O)=O</smiles> is A decaprenyl diphosphate having (Z)-stereochemistry in all but one of the double bonds. It is a conjugate acid of trans,poly-cis-decaprenyl diphosphate(3-). It is also related to or classified as decaprenyl diphosphate .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]([C@H](CO)NC(=O)C)[C@H]([C@@H](CO)O)O)CO)O)O)O)O)O</smiles> is a glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been glycosylated by an alpha-L-fucopyranosyl-(1->2) beta-D-galactopyranosyl group. It is an O-acyl carbohydrate and a glycosyl alditol derivative.
The molecule <smiles>OC(=O)C1CSCCN1</smiles> is A thiomorpholinemonocarboxylic acid having the carboxy group at the 3-position. It is a conjugate acid of thiomorpholine-3-carboxylate. It is also related to or classified as thiomorpholinemonocarboxylic acid.
The molecule <smiles>C(CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that consists of glutaric acid bearing an oxo substituent at position 2. It is an intermediate metabolite in Krebs cycle. It has a role as a fundamental metabolite. It derives from a glutaric acid. It is a conjugate acid of a 2-oxoglutarate(1-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)NC(=O)C)O)O)O</smiles> is an amino disaccharide composed of N-acetylneuraminic acid and 2-(acetylamino)-2-deoxy-D-galactopyranose residues joined by an (alpha-2->6) glycosidic bond. It is a member of neuraminic acids, an amino disaccharide, a monocarboxylic acid and a member of acetamides.
The molecule <smiles>C[C@H]1OC(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A  pentacyclic triterpenoid isolated from the leaves of  Garcia parviflora. Its functional parent is friedelin. It is also related to or classified as pentacyclic triterpenoid, terpene lactone, epsilon-lactone.
The molecule <smiles>CC(C(=O)NC)SCCSP(=O)(OC)OC</smiles> is an organic thiophosphate that is N-methyl-2-[(2-sulfanylethyl)sulfanyl]propanamide in which the thiol group has been converted into the corresponding O,O-dimethyl thiophoshate. Formerly used as an insecticide and acaricide, it is no longer approved for use within the European Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical, an antibacterial agent and an antifungal agent. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 2-((2-hydroxyethyl)sulfanyl)-N-methylpropionamide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=CC=C4)CO</smiles> is 7-Hydroxyflavanone beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the groups at the 1- and 2-positions are linoleoyl and oleoyl respectively. It has the role of antigen. It is also related to or classified as 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>COc1cc(ccc1O)C(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 A 3-hydroxypropionyl-CoA having a 4-hydroxy-3-methoxyphenyl group at the 3-position. Its functional parent is propionyl-CoA. It is a conjugate acid of 3-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propanoyl-CoA(4-). It is also related to or classified as 3-hydroxypropionyl-CoA.
The molecule <smiles>CCC/C(=C/C(=O)O)/C</smiles> is a monounsaturated fatty acid that is (2E)-hexenoic acid in which the hydrogen at position 3 has been replaced by a methyl group. A malodourous component in the sweat of schizophrenics. It is a short-chain fatty acid, a monounsaturated fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a (2E)-hexenoic acid. It is a conjugate acid of a (2E)-3-methylhex-2-enoate.
The molecule <smiles>c1ccc2c(c1)cc1ccc3cccc4c5ccccc5c2c1c34</smiles> is dibenzo[a,l]pyrene. It has the role of mutagen. It has the role of human metabolite. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O)CO)O)O)CO)CO)O)O</smiles> is an amino trisaccharide comprising N-acetyl-beta-D-galactosaminyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->4) and (1->2). It is an amino trisaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is an organic cation obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside betaine.
The molecule <smiles>CC1(C)CC[C@]2(C)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](CC(O)=O)[C@@H](O)CC[C@H]5[C@]4(C)CC[C@@]3(C)[C@@H]2C1</smiles> is A  pentacyclic triterpenoid isolated from the leaves of Garcia parviflora. Its functional parent is friedelin. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)[NH3+])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)[O-])O)O)O)O</smiles> is a zwitterion derived from heparosan L-iduronic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a heparosan L-iduronic acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(O[C@@H]3OC([C@@H](O)[C@H](O)C3O)CO)C(=C(O)C2)C(=O)/C=C/C4=CC=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Chalconaringenin 2'-O-glucoside 4'-O-gentobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C(CCC(O)=O)C2=[N+]3C1=Cc1c(C)c(CCC(O)=O)c4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Fe--]3(n14)n1c(=C6)c(C)c(CCC(O)=O)c1=C2</smiles> is A metalloporphyrin consisting of coproporphyrin III with a central iron atom. It has the role of cofactor. It is a conjugate acid of Fe-coproporphyrin III(4-). It is also related to or classified as metalloporphyrin.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)N</smiles> is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a neocasomorphin(1-).
The molecule <smiles>Cc1cc(CC(O)=O)n(C)c1C(=O)c1ccc(Cl)cc1</smiles> is zomepirac. It has the role of non-steroidal anti-inflammatory drug. It has the role of cardiovascular drug. Its functional parent is acetic acid. It is also related to or classified as monocarboxylic acid, pyrroles, aromatic ketone, monochlorobenzenes.
The molecule <smiles>N#Cc1cc2cc3ccccc3cc2cc1C#N</smiles> is anthracene-2,3-dinitrile.  It is also related to or classified as anthracenedinitrile . It is also related to or classified as acene-2,3-dinitrile.
The molecule <smiles>C[C@@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O</smiles> is a methyl ester derived from (1R,2S)-2,5,7-trihydroxy-2-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid. It has a role as a bacterial metabolite. It is a member of tetracenes, a methyl ester, a tertiary alcohol, a polyketide, a member of tetracenequinones and a member of p-quinones. It is a conjugate acid of a nogalaviketone(1-).
The molecule <smiles>OC(=O)CN(CCN(CC(O)=O)CC([O-])=O)CCN(CC(O)=O)CC([O-])=O</smiles> is pentetate(2-). It is a conjugate acid of pentetate(3-). It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@](C=C(C)C([C@H]4O)=O)(O[C@@]2([C@H](O)C3)[H])[H])COC([C@@H](NC(CC5=CC=CC=C5)=O)[C@@]6(N[C@H](C(S6)(C)C)C(O)=O)[H])=O)C</smiles> is DON-15-penicillin G. Its functional parent is deoxynivalenol. Its functional parent is benzylpenicillin. It is also related to or classified as trichothecene .
The molecule <smiles>CCNC1=NC(=NC(=N1)Cl)NC(C)C</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
The molecule <smiles>[H]C(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is 4-formylbenzenesulfonic acid. It is a conjugate acid of 4-formylbenzenesulfonate. It is also related to or classified as arenesulfonic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(C)C)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, homoleucyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is isorhamnetin 3-rutinoside-7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1C(=O)C[C@@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is  friedelin substituted by a beta-hydroxy group at position 1. It has been isolated from the leaves of Garcia parviflora. It has the role of plant metabolite. Its functional parent is friedelin. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has the role of antigen. It is also related to or classified as 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol .
The molecule <smiles>C([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylulose 1,5-bisphosphate; major microspecies at pH 7.3. It is a conjugate base of a D-xylulose 1,5-bisphosphate.
The molecule <smiles>CC(C(C1=CC(=C(C=C1)OC)O)O)C23C(O2)C(=O)C(=CC3=O)OC</smiles> is an epoxide that is 7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione substituted by a methoxy group at position 4 and a propan-2-yl group at position 1 which in turn is substituted by a hydroxy group and a 3-hydroxy-4-methoxyphenyl group at position 1. Isolated from Pterocarpus santalinus, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is a cyclic ketone, a member of phenols, an aromatic ether, an epoxide and a secondary alcohol.
The molecule <smiles>C[C@@H](C(O)=O)[C@@]1(C)CC[C@H]2[C@@](C)(CC[C@@]3(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]23C)[C@@H]1C=C</smiles> is A  tetracyclic triterpenoid isolated from the leaves of Garcia parviflora. It has the role of plant metabolite. It is also related to or classified as monocarboxylic acid, tetracyclic triterpenoid.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)C4CC4)CO)O</smiles> is (2R,3R,4R)-1-[cyclopropyl(oxo)methyl]-3-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 2,4-dichlorobenzyl group. It is an ether, a member of imidazoles and a dichlorobenzene.
The molecule <smiles>C1=CC=C(C=C1)CNC(=O)COC(=O)C2=CC=C(S2)[N+](=O)[O-]</smiles> is 5-nitro-2-thiophenecarboxylic acid [2-oxo-2-[(phenylmethyl)amino]ethyl] ester. It is also related to or classified as thiophenes, C-nitro compound.
The molecule <smiles>C1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O</smiles> is the simplest member of the class of 7-hydroxyisoflavones that is isoflavone with a hydroxy substituent at position 7. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a metabolite. It is a conjugate acid of a 7-hydroxyisoflavone(1-).
The molecule <smiles>OCC(CO)O[N+]([O-])=O</smiles> is A mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 2 is replaced by a nitro group. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as mononitroglycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)N[C@@H](COP(O)(=O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](COP(O)(=O)O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. Its functional parent is Man-beta1-6-Ins-1-P-Cer(t20:0/2,3-OH-26:0). It is also related to or classified as inositol phosphomannosylinositol phosphophytoceramide .
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O</smiles> is a stilbenoid that is the (-)-trans-stereoisomer of epsilon-viniferin, obtained by cyclodimerisation of trans-resveratrol. It has a role as a metabolite. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (+)-trans-epsilon-viniferin.
The molecule <smiles>[S-]C#N</smiles> is A pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has the role of human metabolite. It is also related to or classified as sulfur molecular entity, pseudohalide anion.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCC=CCC=CCCCCC</smiles> is (3R,6Z,9Z,12Z,15Z,18Z)-3-hydroxytetracosapentaenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain (R)-3-hydroxyacyl-CoA(4-) .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(Cc2c(O)c3C(=O)c4ccccc4C(=O)c3c(O)c12)C(C)=O</smiles> is idarubicin. It is also related to or classified as deoxy hexoside, anthracycline antibiotic, monosaccharide derivative.
The molecule <smiles>CC(C(=O)C)O</smiles> is a methyl ketone that is butan-2-one substituted by a hydroxy group at position 3. It has a role as a metabolite. It is a methyl ketone and a secondary alpha-hydroxy ketone.