mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)[C@@]1(CC[C@]([C@@H]2CC[C@@]([C@@H]2[C@@H]1O)(C)O)(C)O)O</smiles> is a guaiane sesquiterpenoid that is 1,5-cis-guaiane substituted by hydroxy groups at positions 4, 6, 7 and 10. It is isolated from the rhizomes of Alisma orientale and exhibits antihepatitis B activity. It has a role as a metabolite and an anti-HBV agent. It is a guaiane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2</smiles> is an alanine derivative that is the N-furoyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide, a member of furans and a methyl ester.
The molecule <smiles>[H][C@@]12CCN(C)[C@]1([H])[C@@]1([H])c3cc4OCOc4cc3C(=O)O[C@@]1([H])[C@H](O)C2</smiles> is Nobilisitine A. It has the role of metabolite. It is also related to or classified as alkaloid .
The molecule <smiles>C1CCC(CC1)NS(=O)(=O)O</smiles> is a member of the class of sulfamic acids that is sulfamic acid carrying an N-cyclohexyl substituent. It has a role as a human xenobiotic metabolite and an environmental contaminant. It derives from a sulfamic acid. It is a conjugate acid of a cyclohexylsulfamate.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C</smiles> is a N-glycosyl-1,2,4-triazine that is 6-azauridine acetylated at positions 2', 3' and 5' on the sugar ring. It is a prodrug for 6-azauridine and is used for treatment of psoriasis. It has a role as an antipsoriatic and a prodrug. It is an acetate ester and a N-glycosyl-1,2,4-triazine. It derives from a 6-azauridine.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[O-]</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavone moiety of quercetin. The major species at pH 7.3. It is a conjugate base of a quercetin 3-O-beta-D-glucopyranoside.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(C=2C=CC=CC2)=O)O)O)O)O[C@@]34[C@]5([C@@](C3)([C@@]6(O[C@]5(O[C@]4(C6)C)[H])O)[H])COC(C7=CC=C(C=C7)O)=O</smiles> is A  monoterpene glycoside with formula C30H32O13, isolated from several species of Paeoniae. It has the role of platelet aggregation inhibitor. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as lactol .    It is also related to or classified as 4-hydroxybenzoate ester . It is also related to or classified as bridged compound, O-acyl carbohydrate, cyclic acetal, monoterpene glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has a role as a mouse metabolite. It derives from an oleic acid. It is a tautomer of a 1-(1Z-octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O)O</smiles> is a beta-D-glucoside having a malonyl group at the 6-position and a 3-O-delphinidin moiety at the anomeric position. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin-5-olate 3-O-(6''-O-carboxylatoacetyl)-beta-D-glucoside(1-).
The molecule <smiles>C1=CC2=C(C=C1Cl)NC=C2C[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid that is 6-chlorotryptophan in which the chiral centre has D- (R-) configuration. It is a D-tryptophan derivative, a 6-chlorotryptophan and a D-alpha-amino acid. It is a tautomer of a 6-chloro-D-tryptophan zwitterion.
The molecule <smiles>COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O</smiles> is Metachromin W. It has the role of metabolite.  It is also related to or classified as enol ether . It is also related to or classified as 1,4-naphthoquinones.
The molecule <smiles>CC1=C(C=CC(=C1C2=NOCC2)S(=O)(=O)C)C(=O)C3=CNN(C3=O)C</smiles> is an aromatic ketone that is phenyl 1H-pyrazol-4-yl ketone in which the pyrazolyl group is substituted at positions 1 and 5 by methyl and hydroxy groups, respectively, and in which the phenyl group is substituted at positions 2, 3, and 4 by methyl, 4,5-dihydro-1,2-oxazol-3-yl, and methylsulfonyl groups, respectively. A potent inhibitor of 4-hydroxyphenylpyruvate dioxygenase (HPPD) that is rapily metabolised by corn to non-active substances, it is used as a herbicide for the treatment of broadleaf weeds. It has a role as a herbicide, an agrochemical, an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor and a carotenoid biosynthesis inhibitor. It is a sulfone, a member of isoxazoles, an aromatic ketone and a pyrazolone.
The molecule <smiles>CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O</smiles> is a glycosyloxyisoflavone that is glycitin carrying an acetyl substituent at position 6 on the glucose moiety. It has a role as a plant metabolite. It is an acetate ester, a glycosyloxyisoflavone, a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative, a beta-D-glucoside and an O-acyl carbohydrate. It derives from a glycitin.
The molecule <smiles>C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 3 mol eq. of phenol. It has a role as a flame retardant and a plasticiser. It derives from a phenol.
The molecule <smiles>C\C(CCC1C(=C)CCCC1(C)C)=C/Cc1cc(O)ccc1O</smiles> is Metachromin V. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>OCCC#Cc1ccc(s1)-c1cccs1</smiles> is 5-(4-hydroxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as acetylenic compound . It is also related to or classified as 2,2'-bithiophenes.
The molecule <smiles>CC(=O)OCC(O)C#Cc1ccc(s1)-c1cccs1</smiles> is 5-(3-hydroxy-4-acetoxybut-1-ynyl)-2,2'-bithiophene.  It is also related to or classified as secondary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as acetylenic compound . It is also related to or classified as 2,2'-bithiophenes.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-tyrosine.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H](C[C@]23[C@@H]1[C@@]4(CCCC([C@H]4[C@@H]2O)(C)C)COC3=O)C(=C)C=O</smiles> is a tetracyclic diterpenoid isolated from the leaves of a Chinese medicinal herb Isodon eriocalyx and has been shown to exhibit cytotoxicity towards human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a tetracyclic diterpenoid, an acetate ester, an aldehyde, a delta-lactone and a bridged compound.
The molecule <smiles>N[C@@H](C\C(C=O)=C\C=C(\O)C(O)=O)C(O)=O</smiles> is 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde. It is a conjugate acid of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde(1-). It is also related to or classified as (L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C</smiles> is a glycosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of 1-(2',3',4',6'-tetraacetylbeta-D-galactosyl)-3-acetylsphingosine. It has a role as a human xenobiotic metabolite. It is a glycosylceramide, a galactolipid and a cerebroside. It derives from a docosanoic acid.
The molecule <smiles>OSS[O-]</smiles> is a sulfur oxoanion and an inorganic disulfide. It is a conjugate base of a disulfanediol. It is a conjugate acid of a disulfanediolate(2-).
The molecule <smiles>COc1cc(O)cc2C=CC(C)(CCC3C(=C)CCCC3(C)C)Oc12</smiles> is Metachromin U. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@@H]([C@@H]1O)O)O)O)O)O</smiles> is a glycerophosphoinositol antigen having a 1-stearoyl-sn-glycero-3-phospho moiety attached at the 6-position of 1D-myo-inositol. It has a role as an antigen. It is a glycerophosphoinositol and a 1-acyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 3-(6G-malonylneohesperidoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O</smiles> is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-).
The molecule <smiles>CC(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of acetic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)([O-])[O-])CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)[O-])C(=O)[O-])OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)([O-])[O-])NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a carbohydrate acid derivative anion that is the hexa-anion of Kdo2-lipid A arising from deprotonation of both the carboxyl and phosphate functions. It is a carbohydrate acid derivative anion, a dicarboxylic acid dianion and an anionic phospholipid. It is a conjugate base of a (Kdo)2-lipid A (E. coli).
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(C=3O[C@@H](CC(=O)C3C(O)=C2C)C4=CC=CC=C4)C)COC(=O)CC(O)(CC(O)=O)C</smiles> is Matteuorienate B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is a tetrahydrofolate and a dicarboxylic acid dianion. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5,10-methylenetetrahydrofolic acid.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C/C=O)OC</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by methoxy groups at positions 3' and 4' respectively. It is a member of cinnamaldehydes and a dimethoxybenzene. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>Oc1ccc(Cc2nc3ccccc3c(=O)[nH]2)cc1</smiles> is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzyl group at position 2. It has been isolated from Penicillium paneum and Isaria farinosa. It has the role of Penicillium metabolite. It is also related to or classified as phenols . It is also related to or classified as quinazolines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a polysaccharide consisting of alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc in which the hydroxy group at position 6 of the beta-D-Manp group is substituted by an alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)-]-alpha-D-Manp group.
The molecule <smiles>CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3</smiles> is a member of the class of aminopyrimidine that is N-phenylpyrimidin-2-amine carrying additional cyclopropyl and methyl substituents at positions 4 and 6 respectively. A broad spectrum fungicide used to control a range of pathogens including Tapesia yallundae, Botrytis spp., Alternaria spp. and Rhynchospium secalis. Whilst it is a recognised irritant no serious human health concerns have been identified. It is moderately toxic to birds as well as most aquatic organisms and earthworms, but it is not considered toxic to honeybees. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound, a member of cyclopropanes and an anilinopyrimidine fungicide.
The molecule <smiles>O=c1[cH-]c(=O)[nH]c(=O)[nH]1</smiles> is an organic anion obtained by removal of one of the methylene protons from barbituric acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCCCCCCCCC(=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 long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of pentadecanoic acid. It is a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a pentadecanoic acid. It is a conjugate acid of a pentadecanoyl-CoA(4-).
The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Pro. It is a tautomer of an Ala-Pro.
The molecule <smiles>Oc1ccc(cc1)C(=O)c1nc2ccccc2c(=O)[nH]1</smiles> is A quinazoline alkaloid that is quinazolin-4(3H)-one substituted by a 4-hydroxybenzoyl group at position 2. It has been isolated from  Penicillium paneum. It has the role of Penicillium metabolite. It is also related to or classified as phenols . It is also related to or classified as quinazoline alkaloid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=3C(C=4C(O)=CC(O)=C(O)C4)=CC(OC3C=C(OC)C2)=O)CO</smiles> is 5,2',4',5'-Tetrahydroxy-7-methoxy-4-phenylcoumarin 5-O-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
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](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O)O)O</smiles> is a linear amino pentasaccharide comprising beta-D-glucose at the reducing end with a beta-D-galactosyl-(1->6)-beta-D-glucosyl-(1->6)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety at the 4-position. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CCCCCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CCCCC</smiles> is the cationic form of a C3 cyanine dye having 3-pentyl-1,3-benzoxazol-2(3H)-yl units at each end. A fluorescent compound that preferentially stains chronic myelogenic leukemia cells. It has a role as a fluorochrome. It is a benzoxazolium ion and a cyanine dye.
The molecule <smiles>Oc1ccc2nc(Oc3ccccc3)ccc2c1</smiles> is A monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is also related to or classified as aromatic ether, monohydroxyquinoline.
The molecule <smiles>Oc1ccc(cc1)[C@@H]1N=CN2[C@H]1NC(=O)c1ccccc21</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 the role of Penicillium metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1C2C[C@@]34[C@H](CC[C@@]5([C@H]3CC(=O)O[C@H]5C6=COC=C6)C)[C@@]([C@]2(O4)O)([C@H](C1(C)C)CC(=O)OC)C</smiles> is a limonoid isolated from Xylocarpus granatum and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a limonoid, an enoate ester, a delta-lactone, a member of furans, a bridged compound, an organic heteropentacyclic compound and a methyl ester.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a bile acid anion that is the conjugate base of 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
The molecule <smiles>B([C@H](CCC[NH+]=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O</smiles> is a guanidinium ion resulting from the protonation of the guanidino group of Ac-(D)Phe-Pro-boroArg-OH. The major species at pH 7.3. It is a conjugate acid of an Ac-(D)Phe-Pro-boroArg-OH.
The molecule <smiles>C1C=C[C@H]([C@@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has R-configuration, while that attached to the amino group has S-configuration. It is an enantiomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, tyrosyl, (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>CC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 9, a methyl group at position 8 and a prenyl group at position 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of phenols and a member of pterocarpans.
The molecule <smiles>OC(=O)c1ccccc1-n1ncnc1Cc1ccc(O)cc1</smiles> is A member of the class of  benzoic acids that is benzoic acid substituted by a 1H-1,2,4-triazol-1-yl group at position 2 which in turn is substituted  by a 4-hydroxybenzyl group at position 5. It has been isolated from Penicillium paneum. It has the role of Penicillium metabolite.  It is also related to or classified as phenols . It is also related to or classified as benzoic acids, triazoles.
The molecule <smiles>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)COCCOCCNC(=O)[C@H](CS)N)CCSC</smiles> is a heterodetic cyclic peptide comprising a cyclopentapeptide made up from L-seryl, L-tyrosyl, L-phenylalanyl, L-isoleucyl and L-methoionyl residues and cyclised by formation of an ester bond between the carboxy group of the methionyl residue and the side-chain hydroxy group of the seryl residue. In addition, the exocyclic amino group is acylated by an L-cysteinylamino)ethoxy]ethoxy}acetyl)-L-tyrosyl-L-seryl-L-threonyl group. It has a role as a hapten.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-asparagine. It derives from a L-tryptophan and a L-asparagine.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O</smiles> is a member of the class of furonaphthodioxoles that is (5R,5aR,8aR)-5,8,8a,9-tetrahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one substituted at position 5 by a 4-hydroxy-3,5-dimethoxyphenyl group. It has a role as a plant metabolite, an immunosuppressive agent, an antioxidant and an antineoplastic agent. It is a lignan, a gamma-lactone, a furonaphthodioxole, a member of methoxybenzenes and a member of phenols.
The molecule <smiles>O=C1[C@H]([C@@H](CCCC(=O)OC)CC1)C/C=C\CC</smiles> is (1S,2S)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-butyric acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OS(O)(=O)=O)[C@@H](O)[C@H]1O</smiles> is an adenosine 5'-phosphate having a sulfo group attached to one the phosphate OH groups. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 5'-adenylyl sulfate(2-). It is also related to or classified as acyl monophosphate . It is also related to or classified as adenosine 5'-phosphate, acyl sulfate.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C3=C(C=C4C(=CC(=O)C=C4O3)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)[O-])O)O)O</smiles> is anion of delphinidin delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside arising from deprotonation of the malonyl carboxy and 5-hydroxy groups. It is a conjugate base of a delphinidin 3-O-(6''-O-malonyl)-beta-D-glucoside-3'-O-beta-D-glucoside.
The molecule <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP(O)(O)=O)C(O)=O)OC(=C)C(O)=O</smiles> is 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It has the role of Escherichia coli metabolite. Its functional parent is shikimic acid. It is a conjugate acid of 5-O-(1-carboxylatovinyl)-3-phosphonatoshikimate. It is also related to or classified as polyunsaturated dicarboxylic acid, phosphoshikimic acid.
The molecule <smiles>C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O</smiles> is the amino acid zwitterion formed from 3,3',5-triiodo-L-thyronine by tranfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human metabolite. It is a tautomer of a 3,3',5-triiodo-L-thyronine.
The molecule <smiles>CC(C)=CCOc1cc(C)c(C(=O)CC(C)(C)C=C)c(O)c1</smiles> is Marianin B. It has the role of metabolite. It is also related to or classified as butanone.
The molecule <smiles>CN1C=NC2=C1C(=O)NC(=N2)N</smiles> is a 7-methylguanine that is 7H-purine substituted by an amino group at position 2, a methyl group at position 7 and a hydroxy group at position 6. It is a tautomer of a 2-amino-7-methyl-1,7-dihydro-6H-purin-6-one and a 2-imino-7-methyl-1,2,3,7-tetrahydro-6H-purin-6-one.
The molecule <smiles>C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)COC(=O)CC(=O)O)O)O)O)(CO)O</smiles> is a glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has a role as a plant metabolite. It is a glycosyloxyflavone, a dihydroxyflavone, a malonate ester and a disaccharide derivative. It derives from an apiin.
The molecule <smiles>CC1=C[C@]23[C@H]4[C@H]5[C@]2([C@@H](C[C@@H]6[C@@H]([C@]1(O3)O)O[C@@H](C6=C)O)OC(=O)C)C(=O)O[C@H]5C[C@]4(C)O</smiles> is a diterpenoid that is isolated from Pseudopterogorgia kallos and exhibits antimalarial and anticancer activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a diterpenoid, an acetate ester, a gamma-lactone, a cyclic acetal and an organic heterohexacyclic compound.
The molecule <smiles>C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3</smiles> is an ortho- and peri-fused polycyclic arene consisting of five fused benzene rings. It has a role as a carcinogenic agent and a mouse metabolite.