mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)=CCCC(C)(O)C1Cc2cc(cc(CC=C(C)C)c2O1)C(O)=O</smiles> is A member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a carboxy group at position 5, a 1',5'-dimethyl-1'-hydroxy-4'-hexenyl group at position 2 and a prenyl group at position 7. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of anti-inflammatory agent. It has the role of EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is also related to or classified as monocarboxylic acid, 1-benzofurans.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[S+](C)C)OC(=O)CCCCCCCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphosulfocholine where the two phosphatidyl acyl groups are specified as tetradecanoyl (myristoyl). It has the role of antigen. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphosulfocholine . It is also related to or classified as tetradecanoate 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\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@H](O[C@@H]4[C@H]3OC(=O)C4)C)C(O)=CC(=C2)C5=CC(O)=C6C(=O)[C@@]78[C@@H]9OC(=O)C[C@H]9O[C@@H]([C@@]8(C(C6=C5)=O)O7)C</smiles> is Crisamicin C. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1cc(cc(CC=C(C)C)c1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid substituted by a geranyl group at position 3 and a prenyl group at position 5. Isolated from Myrsine seguinii, it exhibits anti-inflammatory activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1</smiles> is an alpha-D-mannoside having 4-aminophenyl as the anomeric substituent. It is also related to or classified as alpha-D-mannoside . It is also related to or classified as substituted aniline.
The molecule <smiles>CCCCC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is a 14,15-EET in which the epoxy moiety has 14R,15S-configuration. It is a conjugate acid of a (14R,15S)-EET(1-). It is an enantiomer of a (14S,15R)-EET.
The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC[C@]35OC[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)C2(C)C)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as bridged compound, triterpenoid saponin, tetrasaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aliphatic sulfide, disaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)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)O)O)O)O)O</smiles> is an amino trisaccharide in which two galactose residues, linked alpha(1->4), are linked beta(1->3) to an N-acetylgalactosamine residue. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>O=C1[C@](C=CCC1(C)C)(/C=C/C(=C\C(=O)O)/C)C</smiles> is Botrytisic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@]1(CC(NC=O)=CC1=O)C=C</smiles> is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has the role of metabolite. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as tertiary alcohol . It is also related to or classified as formamides, alicyclic ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H]1OCCSCCC(N)=O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.   It is also related to or classified as glycoside . It is also related to or classified as acetamides, aliphatic sulfide, trisaccharide derivative.
The molecule <smiles>C(C[C@@H](C(=O)O)N)CNO</smiles> is a member of the class of hydroxylamines that is L-ornithine in which one of the N(5)-amino hydrogens is replaced by a hydroxy group. It is a L-ornithine derivative, a member of hydroxylamines and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-hydroxy-L-ornithine zwitterion.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of oleoyl-CoA. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as octadecenoyl-CoA(4-) .
The molecule <smiles>C1=2C=3[C@@](N(CC1)C)(CC4=C(C3C(=C(C2)OC)O)C(=C(C=C4)OC)O)[H]</smiles> is an aporphine alkaloid that is aporphine which is substituted by hydroxy groups at positions 1 and 11, and by methoxy groups at positions 2 and 10 (the S enantiomer). It has the role of plant metabolite. It is also related to or classified as aporphine alkaloid, polyphenol, aromatic ether, organic heterotetracyclic compound, tertiary amino compound.
The molecule <smiles>NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-aminocarbonylethylthio)ethyl moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aliphatic sulfide, trisaccharide derivative.
The molecule <smiles>C1CCC(CC1)C2=CC3=C(C=C2)N4CC[NH2+][C@@H]5C4=C3CCC5</smiles> is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-tetrindole. It is an enantiomer of a (R)-tetrindole(1+).
The molecule <smiles>CCC(=O)OC1(CCN(C)CC1)C2=CC=CC=C2</smiles> is desmethylprodine. It has the role of opioid analgesic. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=COC(=C1)CO</smiles> is a furan bearing a hydroxymethyl substituent at the 2-position. It has a role as a Maillard reaction product. It is a primary alcohol and a member of furans.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](C\C=C(\C)C=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2</smiles> is an organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract. It has the role of antineoplastic agent. It is also related to or classified as aldehyde .  It is also related to or classified as phenols . It is also related to or classified as polycyclic cage, cyclic ether, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>CCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A glycoside that consists of ethyl N-acetyl-beta-D-glucosaminide having an alpha-D-galactosyl-(1->4)-beta-D-galactosyl group attached at the 4-position. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O</smiles> is a naphthalenesulfonic acid that is naphthalene-2,7-disulfonic acid carrying two additional hydroxy substituents at positions 4 and 5 as well as a phenyldiazenyl substituent at position 3. The disodium salt is the biological stain 'acid red 29'. It is a member of azobenzenes, a naphthalenesulfonic acid and a member of naphthalenediols. It is a conjugate acid of a 4,5-dihydroxy-3-(phenyldiazenyl)naphthalene-2,7-disulfonate.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-38144. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@H](O)C3=C(C(=O)C(O)=C(C(C)C)C3=O)[C@@]1(C)CCCC2(C)C</smiles> is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent.   It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxyquinone, p-quinones, abietane diterpenoid.
The molecule <smiles>CCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of ethyl beta-D-galactoside having an alpha-D-galactosyl residue at the 4-position. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCNC1=NC(=NC(=N1)OC)NC(C)(C)C</smiles> is a diamino-1,3,5-triazine that is N-tert-butyl-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is an agrochemical used as a herbicide. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a methoxy-1,3,5-triazine and a diamino-1,3,5-triazine.
The molecule <smiles>ClC1=C(/C=C/C)[C@](O)(C(=O)OC)[C@@H]([C@@H]1O)Cl</smiles> is 2-allyl-3,5-dichloro-1,4-dihydroxycyclopent-2-enoic acid methyl ester. It is also related to or classified as tertiary alcohol .
The molecule <smiles>COC1=CC=C(C=C1)C[C@H]2CCN3C=C(COC[C@@H](NC2=O)C4=CC=CC=C4)N=N3</smiles> is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(O)C=C(OC)C(=C(C1CC2=CC=CC=C2O)O)C(=O)CCC3=CC=CC=C3</smiles> is A member of the class of dihydrochalcones that is 1,3-diphenylpropan-1-one in which the phenyl group that is bonded to the carbonyl group is substituted by hydroxy groups at positions 2 and 4, an o-hydroxybenzyl group at position 3, and a methoxy group at position 6. A cytotoxic natural product found  particularly in Uvaria acuminata and Uvaria chamae. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyketide . It is also related to or classified as resorcinol . It is also related to or classified as aromatic ether, dihydrochalcones.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A methyl glycoside that consists of methyl alpha-D-galactoside having an alpha-D-galactosyl residue at the 4-position. Its functional parent is alpha-D-galactose. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C</smiles> is a pivaloyloxymethyl ester, a member of cephams, an oxime O-ether, a member of tetrazoles and a member of 1,3-thiazoles.
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of  apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-6 of the chromene ring. Isolated from Thuja orientalis and Rhus succedanea it exhibits antioxidant, cytotoxic and anti-hepatitis B activity. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-HBV agent. It is also related to or classified as hydroxyflavone, ring assembly, biflavonoid.
The molecule <smiles>Nc1ccc(S[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1</smiles> is an S-glycosyl compound that consists of 4-aminothiophenol having a beta-lactosyl moiety attached to the sulfur via a thioglycosidic bond. Its functional parent is beta-lactose. It is also related to or classified as S-glycosyl compound.
The molecule <smiles>CC1=C(C(=CC2=C1OC(=O)C3=C(C(=C(C(=C3O2)C=O)O)Cl)C)O)CC=C(C)C</smiles> is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by a chloro group at position 2, hydroxy groups at position 3 and 7, methyl group at positions 1 and 9, a prenyl group at position 8, an oxo group at position 11 and a formyl group at position 4. Isolated from Chaetomium brasiliense it exhibits cytotoxic activity. It has a role as an antimalarial and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotricyclic compound, a polyphenol and an organochlorine compound.
The molecule <smiles>C(CCCCCCCC)CCC[C@@H](C(=O)O)O</smiles> is A 2-hydroxymyristic acid having 2S-configuration. It is a conjugate acid of (2S)-2-hydroxytetradecanoate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxymyristic acid .
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@@](C)(CC)OC(C)=O)C(=O)O2</smiles> is A quassinoid isolated from Quassia amara and Leitneria floridana and has been shown to exhibit antitumour activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone .     It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as triol, bridged compound, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>[Cl-].[Cl-].[Cl-].[NH3+][Co-3]([NH3+])([NH3+])([NH3+])([NH3+])[NH3+]</smiles> is A cobalt coordination entity consisting of a hexaamminecobalt(III) cation in association with three chloride anions as counterions. It is also related to or classified as cobalt coordination entity.
The molecule <smiles>C[C@@H]([C@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is the 1-O-phospho derivative of L-fuculose. It derives from a L-fuculose. It is a conjugate acid of a L-fuculose 1-phosphate(2-).
The molecule <smiles>OC(=O)c1cccs1</smiles> is A thiophenecarboxylic acid in which the carboxy group is located at position 2. It is a conjugate acid of thiophene-2-carboxylate. It is also related to or classified as thiophenecarboxylic acid.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-6-[cyclohexyl(oxo)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1ccc2OC[C@H]([C@H](OS([O-])(=O)=O)c2c1)c1cc(\C=C\C(O)=O)cc(OC)c1O</smiles> is an  organosulfonate oxoanion that is the conjugate base of torvanol A hydrogen sulfate. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\CCCC(=O)O)O</smiles> is a HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. It derives from an icosa-5,7,11,14-tetraenoic acid.
The molecule <smiles>CC(C)=CCNc1ncnc2[nH]cnc12</smiles> is A 6-isopentenylaminopurine in which has the isopentenyl double bond is located between the 2 and 3 positions of the isopentenyl group. It has the role of cytokinin. It is also related to or classified as 6-isopentenylaminopurine.
The molecule <smiles>CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a propylglucosinolate.
The molecule <smiles>N12[C@@]([H])([C@](C1=O)([H])[C@@H](OS(O)(=O)=O)C)CC(=C2C(O)=O)S/C=C/NC(C)=O</smiles> is A member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has the role of bacterial metabolite.  It is also related to or classified as organosulfonic acid . It is also related to or classified as carbapenems . It is also related to or classified as acetamides.
The molecule <smiles>[Na+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has the role of laxative. It is also related to or classified as potassium salt, organic sodium salt.
The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O</smiles> is a 1,3-thiazole that is butan-2-ol which is substituted at positions 1, 2, and 3 by 1,2,4-triazol-1-yl, 2,5-difluorophenyl, and 4-(p-cyanophenyl)-1,3-thiazol-2-yl groups, respectively. It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of 1,3-thiazoles, a nitrile, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC(O)=O</smiles> is A branched-chain saturated fatty acid consisting of hexadecanoic acid carrying methyl substituents at positions 3, 7, 11 and 15. Its functional parent is hexadecanoic acid. It is a conjugate acid of phytanate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as branched-chain saturated fatty acid, methyl-branched fatty acid.
The molecule <smiles>Nc1nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)nc2c(=O)[nH]1</smiles> is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as folates.
The molecule <smiles>C1[C@H](O)C[C@@]2([C@@](C1)(C)[C@]3(CC[C@@]4(C)[C@@]([C@]35[C@H](C2)O5)(CC[C@@H]4C6=CC(=O)OC6)O)[H])[H]</smiles> is A member of the class of  cardenolides that is 7,8-epoxycard-20(22)-enolide substituted by hydroxy groups at positions 3 and 14 (the 3beta,5beta,7beta stereoisomer). It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as 3beta-hydroxy steroid .   It is also related to or classified as secondary alcohol . It is also related to or classified as epoxy steroid, 14beta-hydroxy steroid, cardenolides.
The molecule <smiles>[K+].[K+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the potassium salt of L-tartaric acid. It is also related to or classified as potassium salt.
The molecule <smiles>COc1cc(\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)n2cnc3c(N)ncnc23)cc(OC)c1O</smiles> is tetraanion of sinapoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C1=C([O-])C(=O)c2ccccc2C1=O)C1=C([O-])C(=O)c2ccccc2C1=O</smiles> is an enolate anion that is the dianion obtained by the deprotonation of the enol groups of impatienol. It is also related to or classified as enolate .
The molecule <smiles>[Na+].[Na+].O[C@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is the organic sodium salt that is the disodium salt of L-tartaric acid. It has the role of food emulsifier. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a hydroxyaurone that is aurone substituted by hydroxy groups at positions 4, 6, 3' and 4' respectively. It has a role as a plant metabolite. It derives from an aurone. It is a conjugate acid of an aureusidin-6-olate.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38147. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@@]4(C)CCCC(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC[C@@]1(C)CC[C@H](C)[C@@H](C)[C@]21[H]</smiles> is A triterpene resulting from the migration of a methyl group in ring E of the oleanane precursor. It is a stereoisomer of the triterpene ursane (18alpha,19alpha,20beta-ursane). It is also related to or classified as triterpene .
The molecule <smiles>COC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre.  It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as aliphatic sulfide, carbohydrate acid ester, disaccharide derivative.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (+)-catechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (+)-catechin.