mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=C(C(=C(C=C1)O)O)[N+](=O)[O-]</smiles> is a methylcatechol that is 4-methylcatechol in which the hydrogen at position 3 has been replaced by a nitro group. It is a methylcatechol and a nitrotoluene. It is a conjugate acid of a 4-methyl-3-nitrocatechol(1-).
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=C[C@@H](C67[C@]5(CC[C@@]6([C@](OC7=O)(C)CCC(C(C)C)O)O)C)O)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a triterpenoid saponin that is a tetrasaccharide derivative of 3,12,17,24-tetrahydroxy-18,20-epoxylanost-9(11)-en-18-one. It is a heterocyclyl sulfate, a tetrasaccharide derivative and a triterpenoid saponin. It is a conjugate acid of a holothurin A4(1-). It derives from a hydride of a lanostane.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion arising from deprotonation of the phospho and carboxy groups as well as protonation of the amino group of O(4)-phosphotyrosine It is a conjugate base of an O(4)-phosphotyrosine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CC(C(C/C=C\\CCCC(=O)[O-])O)O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,11Z,14Z)-8,9-dihydroxyicosatrienoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[[(3S,9R,10S)-16-(benzenesulfonamido)-12-[(2R)-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>C1=CC(=C(C=C1Cl)O)Cl</smiles> is a dichlorophenol with the chloro substituents at positions 2 and 5. It has a role as a human xenobiotic metabolite.
The molecule <smiles>N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide formed from L-arginine and L-phenylalanine residues. It exhibits vasorelaxant activity. It has the role of metabolite. It has the role of vasodilator agent. It is also related to or classified as dipeptide .
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-41841. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(=C/[N+](=O)[O-])\\C(=O)O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by a nitro group. It derives from an acrylic acid. It is a conjugate acid of a 3-nitroacrylate.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)OC</smiles> is a biflavonoid resulting from the formal oxidative dimerisation between position 8 of one molecule of 5,7-dihydroxy-4'-methoxyflavone and the 3' position of another. Found in the leaves of Ginkgo biloba, it is a potent inhibitor of matrix metalloproteinase 9 (MMP-9). It has a role as an EC 3.4.24.35 (gelatinase B) inhibitor, an antineoplastic agent and a plant metabolite. It is a biflavonoid and an aromatic ether. It derives from a 5,7-dihydroxy-4'-methoxyflavone.
The molecule <smiles>C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC=C(C=C6)O)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C</smiles> is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a plant metabolite, a neurotoxin and a TRPV1 agonist. It is a diterpenoid, an ortho ester, an organic heteropentacyclic compound, an enone, a member of phenols, a carboxylic ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(=O)OCOC(=O)[C@H]1C(S[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CC=CC=C3)(C)C</smiles> is a penicillanic acid ester that is the acetoxymethyl ester of benzylpenicillin. It is a prodrug for benzylpenicillin. It has a role as an antibacterial drug and a prodrug. It is a penicillanic acid ester and a semisynthetic derivative. It derives from a benzylpenicillin.
The molecule <smiles>OCC(O)COC(=O)CS</smiles> is A thioglycolate ester resulting from esterification of thioglycolic acid with glycerol. As a component of developer solutions in permanent wave products, it is the second most frequent allergen in hairdressers and avoidance of acid permanent waves is mandatory. It has the role of allergen. It is also related to or classified as thioglycolate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a lysophosphatidylcholine 18:0 in which the acyl group is specified as stearoyl (octadecanoyl) and is located at position 2. It has a role as a human metabolite. It derives from an octadecanoic acid.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Cl)C)[C@H](C)O)O)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC4=CC=C(C=C4)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite. It is a macrocycle, an organochlorine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
The molecule <smiles>C1=CC(=CC2=C1C=CN2)OS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of 6-hydroxyindole sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 6-hydroxyindole sulfate.
The molecule <smiles>Oc1cc(O)cc(CCc2ccccc2)c1</smiles> is A member of the class of resorcinols carrying an additional 2-phenylethyl substituent at position 5. 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 resorcinols, diphenylethane.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N[C@H]2CO)CNS(=O)(=O)C3=CC=CC=C3</smiles> is LSM-41846. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is a conjugate base of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate).
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@H]3C#N)C(=O)C4=CC=CC=N4)CO</smiles> is (2R,3R,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@@H]1C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC(=O)C[C@H]3C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)C4=C(C=CC=N4)O)C)C5=CC=CC=C5)CC6=CC=CC=C6)C</smiles> is a cyclodepsipeptide that is N-(3-hydroxypicolinoyl)-L-threonyl-D-alpha-aminobutyryl-L-prolyl-N-methyl-L-phenylalanyl-4-oxo-L-pipecoloyl-L-2-phenylglycine in which the carboxy group of the 2-phenylglycine moiety has undergone formal intramolecular condensation with the hydroxy group of the N-(3-hydroxypicolinoyl)-L-threonyl to give the corresponding 19-membered ring lactone. It is one of the two major components of the antibacterial drug virginiamycin, produced by Streptomyces virginiae, S. loidensis, S. mitakaensis, S. pristina-spiralis, S. ostreogriseus, and others. It has a role as an antibacterial drug and a bacterial metabolite. It is a cyclodepsipeptide and a macrolide antibiotic.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-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>C(C[NH3+])C[NH2+]CCC[NH3+]</smiles> is the ammonium ion resulting from deprotonation of all three amino groups of bis(3-aminopropyl)amine; major species at pH 7.3. It is a conjugate acid of a bis(3-aminopropyl)amine.
The molecule <smiles>CCCCCCCCC/C=C\\CCCCC(=O)O</smiles> is a hexadecenoic acid in which the double bond is located at position 6 (the Z-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration. It has a role as an antibacterial agent, an antipsoriatic and a metabolite. It is a conjugate acid of a sapienate.
The molecule <smiles>CC1=CC[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)C=CC(=O)OC6(C)C)C)C)O</smiles> is a pentacyclic triterpenoid isolated from Kadsura philippinensis, and has been shown to exhibit anti-HBV activity. It has a role as a metabolite and an anti-HBV agent. It is a pentacyclic triterpenoid, a terpene lactone, a delta-lactone and a tertiary alcohol.
The molecule <smiles>C/C(=C\\CO)/CC[C@@H]1C(=C)CC[C@H]2[C@]1(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (+)-copalol.
The molecule <smiles>C1CCCCC1C2=CC=C(C=C2)OCC(CN3CCN(CC3)C4=CC=CC=N4)O</smiles> is an aromatic ether that consists of glycerol in which the hydrogen of the 1-hydroxy group is substituted by a 4-cyclohexylphenyl moiety and the 3-hydroxy function is substituted by a 4-(pyridin-2-yl)piperazin-1-yl group. It has the role of antiviral agent. Its functional parent is glycerol. It is also related to or classified as aromatic ether, aminopyridine, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)CC4=CC=C(C=C4)F</smiles> is LSM-41848. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a cholestanoid that is 5alpha-cholest-7-ene substituted at position 3 by an oxo group. It is a 3-oxo Delta(7)-steroid and a cholestanoid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino trisaccharide consisting of N-acetylneuraminic acid, D-galactopyranose and alpha-D-glucopyranose residues joined in sequence by (2->3) and (1->4) glycosidic bonds. It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-D-glucose .
The molecule <smiles>ONC(=O)CCCCCCC(=O)Nc1ccccc1</smiles> is A dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and  hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. Its functional parent is hydroxylamine. Its functional parent is aniline. Its functional parent is suberic acid. It is also related to or classified as hydroxamic acid, dicarboxylic acid diamide.
The molecule <smiles>C1C[C@H](N2[C@@H]1CC2=O)C(=O)O</smiles> is a carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of a (3S,5S)-carbapenam-3-carboxylate.
The molecule <smiles>CSC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O</smiles> is an 5-S-methyl-5-thio-D-ribose that has the 1alpha-D-ribofuranose configuration. It is also related to or classified as S-methyl-5-thio-D-ribofuranose .
The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)O</smiles> is a monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has a role as a bacterial xenobiotic metabolite. It derives from a salicylic acid.
The molecule <smiles>COC(C)(C)CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A carotenoid ether that is the 3,4-dihydro derivative of the tetraterpenoid spheroidene. It has the role of bacterial metabolite. It is also related to or classified as carotenoid ether.
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4</smiles> is N-[[(2S,3R,4R)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CN2C=C(COC[C@@H](NC(=O)[C@@H]1CC3=CC=C(C=C3)Cl)C4=CC=CC=C4)N=N2</smiles> is (4R,7S)-4-[(4-chlorophenyl)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[C@@H]1/C=C(\\[C@H](OC(=O)/C=C/CC/C=C/[C@@H]([C@H]1O)OC)[C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)/C</smiles> is a 14-membered macrolide which is isolated from Streptomyces sp.MK929-43F1 and inhibits cell migration of human esophageal cancer EC17 cells and mouse melanona B16 cells. It has a role as a metabolite and an antineoplastic agent. It is an ether, a secondary alcohol, a member of piperidones and a macrolide antibiotic.
The molecule <smiles>CC(CCC(C(=O)O)N)N</smiles> is a non-proteinogenic alpha-amino acid. It derives from a hexanoic acid. It is a conjugate base of a 2,5-diammoniohexanoate.
The molecule <smiles>CSCCC(NC(=O)C(CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)C(N)CC1=CC=C(O)C=C1)C(O)=O</smiles> is A pentapeptide comprising L-tyrosine, glycine, glycine, L-phenylalanine and L-methionine residues joined in sequence by peptide linkages. It is an endogenous opioid peptide with antitumor, analgesic, and immune-boosting properties. It has the role of analgesic. It has the role of antineoplastic agent. It has the role of mu-opioid receptor agonist. It has the role of delta-opioid receptor agonist. It has the role of human metabolite. Its functional parent is glycine. Its functional parent is L-methionine. Its functional parent is L-phenylalanine. Its functional parent is L-tyrosine. It is also related to or classified as pentapeptide.
The molecule <smiles>C1=CC(=CC=C1[C@H]([C@@H](CO)N)O)[N+](=O)[O-]</smiles> is a diol that is propane 1,3-diol bearing additional amino and 4-nitrophenyl substituents at positions 2 and 1 respectively. It is an amino alcohol, a diol and a C-nitro compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)F</smiles> is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C([C@H]2[C@@H](C1=O)O2)=O)O</smiles> is A 2-hydroxy-1,4-benzoquinone that is 5,6-epoxy. It is a natural product of Aspergillus terreus. It has an antibacterial activity explained by its inhibitory effect on bacterial enzymes MurA and GlmU. It is an inhibitor of Bruton's tyrosine kinase, and has an anti-tumoral activity against HeLa and EAC cells. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of EC 2.3.1.* (acyltransferase transferring other than amino-acyl group) inhibitor. It has the role of Aspergillus metabolite. It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. Its functional parent is 2-hydroxy-1,4-benzoquinone. It is a conjugate acid of terreate. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as diketone . It is also related to or classified as monohydroxy-1,4-benzoquinones . It is also related to or classified as arene epoxide.
The molecule <smiles>CC1(C2CC1C(=C)C(=O)C2)C</smiles> is a bridged compound resulting from rearrangement of carvone. It has a role as a mouse metabolite. It is a bridged compound and a member of carvones.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-41837. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)([C@H](C(=O)O)O)C(=O)O</smiles> is the (R)-enantiomer of 3,3-dimethylmalic acid. It derives from a succinic acid. It is a conjugate acid of a (R)-3,3-dimethylmalate(2-).
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)([O-])[O-])O)O)O)C(=O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of NADP(+); major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, a hydrogen acceptor and a cofactor. It is a conjugate base of a NADP(+).
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc in which the anomeric configuration of the reducing-end N-acetyl-beta-D-glucosamine residue is beta. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-GlcpNAc .
The molecule <smiles>CC1CCCCOC1=O</smiles> is a epsilon-lactone that is hexano-6-lactone substituted by a methyl group at position 3. It derives from a hexano-6-lactone. It derives from a hydride of an oxepane.
The molecule <smiles>C1=C(C=[N+](C=C1C(=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)O)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)O</smiles> is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, a pyridine nucleotide and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-).
The molecule <smiles>CC/C(=C\\CC/C(=C/C(=O)O)/C)/CC[C@@H]1[C@](O1)(C)CC</smiles> is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone I. It is an epoxy fatty acid, a juvenile hormone, an olefinic fatty acid, a polyunsaturated fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone I carboxylate.
The molecule <smiles>CCCCCCCC[C@H]1OC(=O)C(=C)[C@@H]1C(O)=O</smiles> is A 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid that has 2R,3S-configuration. It is also related to or classified as 4-methylidene-2-octyl-5-oxotetrahydrofuran-3-carboxylic acid .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin. It is an enantiomer of a neoastilbin.
The molecule <smiles>C1=CC(=C[N+](=C1)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O)C(=O)N</smiles> is a nicotinamide dinucleotide that is NADP(+) in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADP(3-).
The molecule <smiles>CCCCCCCCCCCCCCC[C@H](C)C(=O)[O-]</smiles> is a 2-methyl fatty acid anion that is the conjugate base of (2S)-2-methyl-heptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (2S)-2-methylheptadecanoic acid.
The molecule <smiles>CN(C)CC(=O)N1[C@H]([C@H](C12CN(C2)CC3=C(C=CC(=C3)F)F)C4=CC=CC=C4)CO</smiles> is 1-[(2R,3R)-6-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]-2-(dimethylamino)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=CCSC[C@@H](C(=O)[O-])[NH3+])C</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-prenyl-L-cysteine.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-41863. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)O)O</smiles> is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)NC5=CC=CC=C5</smiles> is (6R,7S,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-phenyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)C1=CC=C(C=C1)OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-acetylphenyl hydrogen sulfate.
The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2R,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.