mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C</smiles> is a triterpene glycoside that is lanost-8-ene substituted by hydroxy groups at positions 25 and 28, a methylidene group at position 24 and a beta-D-glucopyranosyloxy group at position 3. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as an EC 3.4.21.1 (chymotrypsin) inhibitor and a plant metabolite. It is a triterpenoid saponin, a tetracyclic triterpenoid, a tertiary alcohol, a beta-D-glucoside and a primary alcohol.
The molecule <smiles>Cc1ncc2C(=O)OCc2c1O</smiles> is A furopyridine that is furo[3,4-c]pyridin-3(1H)-one substituted by a hydroxy group at position 7 and a methoxy group at position 6. It is a metabolite of vitamin B6. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is 5-pyridoxic acid. It is also related to or classified as lactone . It is also related to or classified as phenols . It is also related to or classified as furopyridine.
The molecule <smiles>C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-phenyl-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a member of benzenes. It derives from a (Z)-desulfoglucotropeolin and a desulfoglucotropeolin. It is a conjugate acid of a glucotropeolin(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)NC(=S)NC2=NC=CC=N2)Cl</smiles> is 2-chloro-N-[(2-pyrimidinylamino)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)CCC=2C=CC=CC2)O)O)O)C[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycodihydroceramide having a 6-O-(3-phenylpropanoyl)-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen; a C6"-modified alpha-GalCer derivative. It has the role of epitope. Its functional parent is alpha-D-galactose. It is also related to or classified as glycodihydroceramide .
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]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)[O-])OC)CO)O)O)O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 7-O-methylvitexin 2''-O-alpha-L-rhamnoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-O-methylvitexin 2''-O-alpha-L-rhamnoside.
The molecule <smiles>CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A hydroxypiperidine that is duvoglustat in which the amino hydrogen is replaced by a methyl group. It is an inhibitor of alpha-glucosidase, an agonist of the glucose sensor SGLT3 and exhibits anti-HIV activity. It has the role of anti-HIV agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It has the role of cardioprotective agent. Its functional parent is duvoglustat. It is also related to or classified as piperidine alkaloid, hydroxypiperidine, tertiary amino compound.
The molecule <smiles>OC(=O)CNCC(O)=O</smiles> is an amino dicarboxylic acid that is glycine in which one of the hydrogens attached to the nitrogen is substituted by a carboxymethyl group. It has the role of chelator. It is a conjugate acid of iminodiacetate. It is also related to or classified as glycine derivative, amino dicarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>S([C@]1(NC(=O)[C@](O)(CC2=CC=CC=C2)NC1=O)CC3=CC=CC=C3)C</smiles> is Pseuboydone C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC2=C(C3=C(C2=O)C(=O)C2=C(O)C=CC=C2C3=O)C(O)=C1</smiles> is an organic heterotetracyclic compound that is 10,11-dihydro-5H-benzo[b]fluorene substituted by a methyl group at position 1, hydroxy groups at positions 4 and 9, and oxo groups at positions 5, 10 and 11. It has the role of bacterial metabolite. It is also related to or classified as polyphenol, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>O1[C@H](CC2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-10-ol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@]([H])(CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> is trianion of N(5)-formyl-5,6,7,8-tetrahydromethanopterin arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@H]([C@H](N1C[C@@H]([C@@H](C(=O)[O-])[NH2+]CC[C@@H](C(=O)[O-])O)O)C(=O)[O-])O</smiles> is a doubly-charged tricarboxylic acid anion arising from deprotonation of the carboxy groups and protonation of the amino group of 3-epi-3-hydroxymugineic acid. It is a conjugate base of a 3-epi-3-hydroxymugineic acid.
The molecule <smiles>C1C=C[C@H]([C@]2(C1=NC=3[C@@H](C=CCC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (1R,5aS,6R)-1,4,5,5a,6,9-hexahydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2OC(=O)C)C)(C)C[C@@H](C3=CC(=O)OC3)OC(=O)C)COC(=O)C)(CCl)O</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide, a carbobicyclic compound, an organochlorine compound and a tertiary alcohol.
The molecule <smiles>C1CS[C@H]2N1C(=O)C2</smiles> is compound comprising a beta-lactam ring fused to a saturated 5-membered ring containing one sulfur atom. It is a natural product fundamental parent and a member of penams.
The molecule <smiles>[H][C@@]1(O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A quercetin O-glucoside in which a glucofuranosyl residue is attached at position 3 of quercetin via a beta-glycosidic linkage. It has the role of metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>O=C(O)[C@@H](N)CC=1C=C(C(=CC1)O)OC</smiles> is A L-tyrosine derivative that is the 3-methoxy derivative of L-dopa. It has the role of human metabolite. Its functional parent is L-dopa. It is also related to or classified as monomethoxybenzene, L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>O[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@](OC2)(C)C(=O)O)OCCCCCCSSCCCCCCO[C@H]3[C@@H]([C@H]([C@H]4O[C@](OC[C@H]4O3)(C)C(=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two 4,6-O-[(1R)-1-carboxyethylidene]-beta-D-galactosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>O=C1O[C@@]2(NC=C(C2=O)[C@H]3CC=C(C(=O)O)CC3)C=C1C</smiles> is Anthracophyllic acid. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CCN</smiles> is an acyl-CoA that is the S-(beta-alanyl) derivative of coenzyme A. Its functional parent is beta-alanine. It is a conjugate acid of beta-alanyl-CoA(3-). It is also related to or classified as acyl-CoA .
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\CO</smiles> is A nonaprenol that is hexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-ol substituted by 9 methyl groups at positions 3, 7, 11, 15, 19, 23, 27, 31 and 35 (the all-trans0stereoisomer). It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as nonaprenol.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)[C@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A hexuronic acid that results from hydrolytic ring cleavage of the hemiacetal group of 4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid with subsequent tautomerisation of the resulting enol to the corresponding ketone. It is a conjugate acid of 5-dehydro-4-deoxy-D-glucuronate. It is also related to or classified as aldehyde . It is also related to or classified as hexuronic acid.
The molecule <smiles>S(OC1=CC=C(C2OC3=C(C(=O)C2)C=CC(O)=C3OC)C=C1)(O)(=O)=O</smiles> is [4-(7-hydroxy-8-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)phenyl]oxidanesulfonic acid. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCC(O)CCCCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 12. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>CC(O)CN</smiles> is any  amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has the role of Escherichia coli metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as amino alcohol.
The molecule <smiles>[C@H]([C@H]([C@@H]([C@H](/C=C/CCCCCC[C@@H](CCCCCC)O)O)O)O)(C(=O)[O-])[NH3+]</smiles> is major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as alpha-amino-acid zwitterion .
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CCC5[C@@]4(CCC6C5CCC7[C@@]6(CCC(=O)C7)C)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of any 3-oxo bile acid; major species at pH 7.3.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC[C@]4([C@H]3[C@](CCC4)(C[C@]2(C)O)C)C</smiles> is a tetracyclic diterpenoid, isolated from Streptomyces avermitilis host carrying the sclav_p0765 gene. It is a carbopolycyclic compound, a tertiary alcohol and a tetracyclic diterpenoid.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)N)O)NC(C)=O)CCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)N)O)NC(C)=O</smiles> is an oligosaccharide derivative consisting of two 2-acetamido-4-amino-2,4-dideoxy-alpha-D-fucosyloxy ((2-acetamido-4-amino-2,4,6-trideoxy-alpha-D-galactosyl) monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>C[C@@H](C[C@H]([C@@H](C(C)(C)OC)O)O)[C@@H]1CC[C@@]23[C@@]1(C2)CC[C@H]4[C@]3([C@@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C</smiles> is a triterpenoid saponin that is 25-methoxy-13,30-cyclodammarane-3,7,23,24-tetrol esterified to the coressponding acetate ester at position 3 and attached to a 6-O-acetyl-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Dysoxylum cumingianum, it exhibits antileukemic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a monosaccharide derivative, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin, an ether and a secondary alcohol.
The molecule <smiles>C1=C(C=C2C(=C1OC)O[C@H]([C@@H]2CO)C3=CC=C(C(=C3)OC)O)/C=C/CO</smiles> is A dehydrodiconiferyl alcohol that has (2R,3S)-configuration. It is a natural product isolated from several plant species including Aglaia foveolata, Viburnum erosum and Rosa multiflora. It has the role of plant metabolite. It is also related to or classified as dehydrodiconiferyl alcohol .
The molecule <smiles>NCCCC[C@H](NC(=O)CCN)C(O)=O</smiles> is A dipeptide consisting of beta-alanine and L-lysine units joined by a peptide linkage. It is also related to or classified as dipeptide .
The molecule <smiles>COc1cc(OC)c(C=CC)cc1OC</smiles> is A phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has the role of plant metabolite. It is also related to or classified as alkenylbenzene, phenylpropanoid, methoxybenzenes.
The molecule <smiles>CC(=CCC/C(=C/COP(=O)(O)O)/C)C</smiles> is a polyprenol phosphate that is geraniol in which the hydroxyl hydrogen is replaced by a phospho group. It has a role as a human metabolite. It derives from a geraniol. It is a conjugate acid of a geranyl phosphate(2-).
The molecule <smiles>Cc1ncc(COP(O)(O)=O)c(CO)c1O</smiles> is pyridoxine 5'-phosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is pyridoxine. It is a conjugate acid of pyridoxine 5'-phosphate(2-). It is also related to or classified as vitamin B6 phosphate.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the five amino groups of tobramycin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tobramycin.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O</smiles> is a trimethoxyflavone that is flavone substituted by methoxy groups at positions 6, 8 and 4' and hydroxy groups at positions 5 and 7 respectively. It has a role as a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It derives from a flavone.
The molecule <smiles>OCC(O)C(O)CO</smiles> is A tetritol that is butane substituted by hydroxy groups at positions 1, 2, 3 and 4. It is also related to or classified as tetritol .
The molecule <smiles>C1COP(=O)(NC1O)N(CCCl)CCCl</smiles> is a phosphorodiamide that consists of 2-amino-1,3,2-oxazaphosphinan-4-ol 2-oxide having two 2-chloroethyl groups attached to the exocyclic nitrogen. It has a role as an alkylating agent and a metabolite. It is a nitrogen mustard, an organochlorine compound and a phosphorodiamide.
The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 11. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@](C3)(O)C)C</smiles> is Zosteropenilline C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)COP(=O)(O)O)O)O</smiles> is a galactosamine phosphate that is N-acetyl-D-galactosamine substituted at position 1 by a monophosphate group. It derives from a D-galactosamine. It is a conjugate acid of a N-acetyl-D-galactosamine 6-phosphate(2-).
The molecule <smiles>O[C@@H]1[C@H]([C@H](O[C@@H]([C@@H]1O)C(O)=O)OCCCCCCSSCCCCCCO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)C(O)=O)O)O)O)O</smiles> is an oligosaccharide derivative consisting of two alpha-D-galacturonosyloxy monosaccharide units linked via a dithiodihexyl divalent group. One of a panel of synthetic oligosaccharide derivatives designed to reveal a critical role of the rare aminosugar 2-acetamido-4-amino-2,4-dideoxy-D-fucose (2-acetamido-4-amino-2,4,6-trideoxy-D-galactose; D-AAT) for serotype 1 immune recognition (PMID:29632881). It is also related to or classified as organic disulfide . It is also related to or classified as oligosaccharide derivative.
The molecule <smiles>O=C1[C@H]2[C@@](OCC1)(C=C[C@@H]3[C@@H]2CC[C@@H](C3)CO)C</smiles> is Zosteropenilline B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C([O-])[C@@H]([NH3+])CC=1C=C(C(=CC1)O)OC</smiles> is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as aromatic L-alpha-amino acid zwitterion .
The molecule <smiles>C=12OC(C(C1C=C(C=C2OC)/C=C/CO)CO)C3=CC(=C(C=C3)O)OC</smiles> is A guaiacyl lignin obtained by cyclodimerisation of coniferol. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is coniferol. It is also related to or classified as guaiacols . It is also related to or classified as primary alcohol . It is also related to or classified as 1-benzofurans, guaiacyl lignin.
The molecule <smiles>NCCC#N</smiles> is an aminopropionitrile carrying an amino group at the beta-position. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of plant metabolite. It has the role of collagen cross-linking inhibitor. It is also related to or classified as aminopropionitrile .
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2O</smiles> is 8-Hydroxy-3,5,7,3',4',5'-hexamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)CC[C@H](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)C(C)=C</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-isopropenyl-6-oxoheptanoic acid. It has the role of mouse metabolite. Its functional parent is heptanoyl-CoA. Its functional parent is (3R)-3-isopropenyl-6-oxoheptanoic acid. It is also related to or classified as monounsaturated fatty acyl-CoA, oxo-fatty acyl-CoA, branched-chain fatty acyl-CoA.
The molecule <smiles>[H][C@@]1(CNc2nc(N)[nH]c(=O)c2N1)[C@@H](O)[C@H](C)O</smiles> is A tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one in which a hydrogen at position 6 is substituted by a 1,2-dihydroxypropyl group (6R,1'R,2'S-enantiomer). It has the role of coenzyme. It has the role of cofactor. It has the role of diagnostic agent. It has the role of human metabolite. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(C[C@@H](CC4(C)C)O)C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries a beta-configured hydroxy group at C-2.
The molecule <smiles>ClC(Cl)(Cl)C(Cl)(Cl)Cl</smiles> is A member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has the role of carcinogenic agent. It has the role of refrigerant.  It is also related to or classified as chlorocarbon . It is also related to or classified as chloroethanes.
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is tetracosane substituted by a hydroxy group at position 10. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as tetracosanol.
The molecule <smiles>[O-][Cr](=O)(=O)[O-].[Pb+2]</smiles> is a chromium coordination entity comprising chromate and lead(2+) ions in a 1:1 ratio It has a role as a carcinogenic agent, a neurotoxin and a nephrotoxin. It is a lead coordination entity and a chromium coordination entity. It contains a lead(2+) and a chromate(2-).
The molecule <smiles>OP(O)(=O)OP(O)(=O)OP(O)(O)=O</smiles> is triphosphoric acid. It is a conjugate acid of triphosphate(1-). It is also related to or classified as phosphorus oxoacid, acyclic phosphorus acid anhydride.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(C\C=C/C=C)=C2C)C1(C)C</smiles> is pyrethrin I. Its functional parent is (Z,S)-pyrethrolone. It is also related to or classified as pyrethrins .
The molecule <smiles>C1(=CC([O-])=C(C(=C1C(C)=O)O)C(=O)C)O</smiles> is A phenolate anion that is the conjugate base of 2,4-diacetylphloroglucinol, obtained by deprotonation of one of the two hydroxy groups at position 1 and 5. Major microspecies at pH 7.3. It has the role of antifungal agent. It is also related to or classified as phenolate anion.
The molecule <smiles>COc1cc2c(cc1O)occ(-c1ccc(O)cc1)c2=O</smiles> is A  methoxyisoflavone that is isoflavone substituted by a methoxy group at position 6 and hydroxy groups at positions 7 and 4'. It has been isolated from the mycelia of the fungus Cordyceps sinensis. It has the role of plant metabolite. It has the role of fungal metabolite. It has the role of phytoestrogen. Its functional parent is isoflavone. It is also related to or classified as 7-hydroxyisoflavone . It is also related to or classified as methoxyisoflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=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 ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-triacontenoic acid. It is a trans-2-enoyl-CoA, a monounsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a trans-2-triacontenoyl-CoA(4-).