jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
The molecule is a bile acid anion that is the conjugate base of isolithocholic acid, obtained by deprotonation of the carboxy group. The 3beta-hydroxy epimer of lithocholate. It is the major microspecies at pH 7.3. It is a bile acid anion and a cholanic acid anion. It is a conjugate base of an isolithocholic acid.
SMILES: CC(=CCC1=C2C(=C(C(=C1OC)O)OC)OC3=CC=CC(=C3C2=O)O)C
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3 and 8, methoxy groups at position 2 and 4 and a prenyl group at position 1. A methyl ether derivative of celebixanthone, it is isolated from the roots of Cratoxylum cochinchinense and exhibits antimalarial activities. It has a role as a metabolite and an antimalarial. It is an aromatic ether, a polyphenol and a member of xanthones. It derives from a celebixanthone.
SMILES: CCCCC(=O)CC1=CC=CC=C1
The molecule is a ketone that is hexylbenzene carrying an oxo group at position 2. It is a ketone and a member of benzenes.
SMILES: C1[C@@H]2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
The molecule is a 5,10-methylenetetrahydrofolate(2-). It has a role as a human metabolite and a cofactor. It is a conjugate base of a (6R)-5,10-methylenetetrahydrofolic acid.
SMILES: C1=CC(=CC=C1/C(=C/C=C\\C(=O)C(=O)O)/O)Cl
The molecule is a 2-hydroxy monocarboxylic acid formed by biodegradative cleavage of the dihydroxylated aromatic ring of 2,3-dihydroxybiphenyl. It is a 6-oxo monocarboxylic acid, a 2-hydroxy monocarboxylic acid, an alpha,beta-unsaturated monocarboxylic acid and a member of monochlorobenzenes. It derives from a sorbic acid.
SMILES: COC1=CC(=C(C(=C1O)Cl)NC2=CC=CC=C2CC(=O)O)Cl
The molecule is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a secondary amino compound, a monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diclofenac.
SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
The molecule is a quinazoline compound having a (3-ethynylphenyl)amino group at the 4-position and two 2-methoxyethoxy groups at the 6- and 7-positions. It has a role as an antineoplastic agent, a protein kinase inhibitor and an epidermal growth factor receptor antagonist. It is a member of quinazolines, a terminal acetylenic compound, an aromatic ether and a secondary amino compound.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)O)O
The molecule is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogen at position 8 is replaced by a 2-O-methyl-alpha-L-rhamnosyl residue. It has a role as a bacterial metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, an enol ether, an enone, a member of phenols, a member of tetracenequinones, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.
SMILES: CCCCCCCCCC(C)CCCC(=O)C1=C(C(N(C1=O)C)C)O
The molecule is a member of the class of pyrrolidin-2-ones that is 1,5-dimethylpyrrolidine-2,4-dione substituted by a 1-hydroxy-5-methyltetradecylidene moiety at position 3. Isolated from the marine sponge Melophlus sarasinorum and other species of genus Melophlus, it exhibits cytotoxicity against murine leukemia cell line. It has a role as a metabolite and an antineoplastic agent. It is an enol and a member of pyrrolidin-2-ones.
SMILES: COC1=CC(=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)[O-]
The molecule is a flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxyformononetin.
SMILES: C1N2CN3CN1C[N+](C2)(C3)C/C=C/Cl.[Cl-]
The molecule is a quaternary ammonium salt derived from hexamethylenetetramine; used as a preservative in many cosmetics and industrial substances. Also acts as a disinfectant and allergenic agent. It has a role as a disinfectant, an antibacterial agent, a hapten and an allergen. It is a quaternary ammonium salt and an organochlorine compound. It derives from a hexamethylenetetramine.
SMILES: CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC
The molecule is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by a methyl groups at positions 2, 2 and 4 and a 4-methoxyphenyl group at position 3 respectively. It is an acetate ester, a member of chromenes and a monomethoxybenzene.
SMILES: C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.
SMILES: C(=CC(=O)[O-])C(=C(C(=O)[O-])Cl)Cl
The molecule is a dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is a conjugate base of a 2,3-dichloromuconic acid.
SMILES: CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O
The molecule is a monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has a role as a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid and a ketoxime. It derives from a hydratropic acid.
SMILES: C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)COP(=O)(O)O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC
The molecule is the methyl ester of bensulfuron. An acetolactate synthase inhibitor, it is used as a herbicide for the control of a variety of both annual and perennial weeds in crops, particularly wheat and rice. It is not licensed for use within the UK. It has a role as a herbicide, an agrochemical and an EC 2.2.1.6 (acetolactate synthase) inhibitor. It is a N-sulfonylurea, a member of pyrimidines, a methyl ester and an aromatic ether. It derives from a bensulfuron.
SMILES: C(C[NH3+])[C@@H]([C@@H](C(=O)[O-])[NH3+])O
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (3S)-3-hydroxy-L-ornithine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-ornithine.
SMILES: [NH4+].[Br-]
The molecule is an ammonium salt composed of ammonium and bromide ions in a 1:1 ratio. It is an ammonium salt and a bromide salt.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)CC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z,21Z)-3-oxotetracosapentaenoyl-CoA(4-).
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is erucic acid which is substituted by a hydroxy group at position 2. It has a role as a plant metabolite. It is a 2-hydroxy fatty acid, a hydroxy monounsaturated fatty acid and a long-chain fatty acid. It derives from an erucic acid. It is a conjugate acid of a 2-hydroxyerucate.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
The molecule is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.
SMILES: CCCCCCCCCCCCCCCC(=O)CN
The molecule is a sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxymethyl-3-dehydrosphinganine(1+).
SMILES: CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3
The molecule is a carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is a carboxylic ester, an aromatic ether and a member of monochlorobenzenes. It derives from a 2-(4-chlorophenyl)-3-methylbutyric acid.
SMILES: CCCCCCCCC1C(O1)CCCCCCCC(=O)O
The molecule is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.
SMILES: CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as capryl (decanoyl) and oleoyl (9Z-octadecenoyl) respectively. It is a 1,2-diacyl-sn-glycerol, a 1-decanoyl-2-oleoylglycerol and a decanoate ester. It derives from an oleic acid.
SMILES: CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O
The molecule is a methyl ester resulting from the formal condensation of aklanonic acid with methanol. It is a polyphenol, a methyl ester and a dihydroxyanthraquinone. It derives from an aklanonic acid. It is a conjugate acid of a methyl aklanonate(1-).
SMILES: C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C
The molecule is a spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a monocarboxylic acid amide and a spiro-epoxide.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which both phosphatidyl acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl and icosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a hexadecanoic acid and an icosanoic acid.
SMILES: CC1(C(C(C2=C(O1)C(=CC(=C2)/C=C/C(=O)C3=C(C=C(C=C3)O)O)O)O)O)C
The molecule is a chromenol that is 2,2-dimethyl-3,4-dihydro-2H-chromene-3,4,8-triol substituted by a 3-(2,4-dihydroxyphenyl)-3-oxoprop-1-en-1-yl moiety at position 6 (the E-isomer). It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and a chromenol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
The molecule is a phosphatidylcholine 36:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and tetradecanoyl respectively. It is a phosphatidylcholine 36:0 and a tetradecanoate ester. It derives from a docosanoic acid.
SMILES: C1[C@H](C([C@@H](CC1(C(=O)[O-])O)O)O)O
The molecule is a quinate that is the conjugate base of (-)-quinic acid. It has a role as a plant metabolite. It is a conjugate base of a (-)-quinic acid.
SMILES: C(CC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)O)O)CCO
The molecule is a DiHETE that is 12-HETE carrying an additional hydroxy substituent at position 20. It has a role as a human xenobiotic metabolite. It is a dihydroxyicosatetraenoic acid and an omega-hydroxy fatty acid. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a 12,20-DiHETE(1-).
SMILES: C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCO
The molecule is an omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. It derives from an octacosanoic acid.
SMILES: CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid with the amino group of 5-amino-2,4-di-tert-butylphenol. Used for the treatment of cystic fibrosis. It has a role as a CFTR potentiator and an orphan drug. It is a quinolone, a member of phenols, an aromatic amide and a monocarboxylic acid amide.
SMILES: C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO
The molecule is a 3-hydroxymethylcephalosporin having a (5-amino-5-carboxypentanoyl)amino group at the 7-position. It is a conjugate acid of a deacetylcephalosporin C(1-).
SMILES: C1=CC2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=C(C=C3)Cl)Cl)C(=O)C1NC(=O)CNC4=C(C=C(C=C4)Cl)Cl
The molecule is a naphthalen-1-one having an N-2,4-dichlorophenylglycinamido group at the 2-position and a [(2,4-dichlorophenyl)amino]sulfonyl group at the 7-position. It is a sulfonamide, a naphthalenone and a dichlorobenzene.
SMILES: CC[C@](C(=O)C)(C(=O)O)O
The molecule is a 3-oxo monocarboxylic acid that is butanoic acid in which the hydrogens at position 2 are replaced by an acetyl and a hydroxy group (the S enantiomer). It is a 3-oxo monocarboxylic acid, a hydroxy monocarboxylic acid and a tertiary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (S)-2-acetyl-2-hydroxybutanoate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
The molecule is a phosphatidylethanolamine 34:1 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine. It is a tautomer of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC[C@H](CC(=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)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoic acid. It is a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA, a (R)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3R,7Z,10Z,13Z,16Z,19Z)-3-hydroxydocosapentaenoyl-CoA(4-).
SMILES: C1CC(=CN([C@H]1O)[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
The molecule is a quadruply-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADPHX; major species at pH 7.3. It derives from a NADPH(4-). It is a conjugate base of a (S)-NADPHX.
SMILES: CCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a C78 mycolic acid having a C54 meromycolic chain with two cis cyclopropyl functions and a saturated C24 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-20-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}icosyl]tetracosanoate.
SMILES: C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N
The molecule is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has a role as an antibacterial agent and a metabolite. It is an aminoglycoside antibiotic, an amino cyclitol glycoside, a primary amino compound, a diol and a monocarboxylic acid amide.
SMILES: [123Sb]
The molecule is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is an antimony(0) and an antimony atom.
SMILES: C(CCC(=O)[O-])CCN
The molecule is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 6-aminohexanoic acid zwitterion and a 6-aminohexanoic acid.
SMILES: C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=CC(=C3)OC)OC
The molecule is a benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. It is a dimethoxybenzene, a benzoate ester, a monoterpenoid and a carbobicyclic compound. It derives from a (-)-borneol and a 3,5-dimethoxybenzoic acid.
SMILES: CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is a fatty acid methyl ester, an epoxide, an enoate ester and a juvenile hormone.
SMILES: C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N
The molecule is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It derives from a 1,6-naphthyridine.
SMILES: CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O
The molecule is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin D(5+). It is a conjugate acid of a Nbeta-acetylstreptothricin D.
SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C
The molecule is a pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lupane.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O
The molecule is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
The molecule is a xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a xylose derivative, a glycosyloxyflavone, a monosaccharide derivative and a pentahydroxyflavone. It derives from a myricetin.
SMILES: C[C@H]1CC[C@H]2[C@@](O1)(C=CCC2(C)C)C
The molecule is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. It has a role as a metabolite. It is an organic heterobicyclic compound and an oxacycle.
SMILES: CC1=CCC(C1(C)C)C2=CCC(CC2)CO
The molecule is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
SMILES: CC(C)C(=O)OC(=O)C(C)C
The molecule is an acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from an isobutyric acid.
SMILES: C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=CC(=C4O3)O)OC)C)CCCC2(C)C
The molecule is a sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. It has a role as a metabolite, an antineoplastic agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of phenols, an aromatic ether, a sesquiterpenoid and an organic heterotetracyclic compound.
SMILES: C1=CN=C(C=N1)C(=O)O
The molecule is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as a drug metabolite and an antitubercular agent. It is a conjugate acid of a pyrazine-2-carboxylate.
SMILES: [C@H](C(C(=O)O)S)(C(=O)O)N
The molecule is a sulfur-containing amino acid that is L-aspartic acid substituted at position 3 by a thio (sulfanyl) group. It is a C4-dicarboxylic acid, a sulfur-containing amino acid, a thiol, a L-aspartic acid derivative, an amino dicarboxylic acid and a non-proteinogenic L-alpha-amino acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)CC(=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
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z)-3-oxodocosenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (13Z)-3-oxodocosenoyl-CoA(4-).
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a 1,2-diacyl-sn-glycero-3-phosphocholine where the acyl groups at positions 1 and 2 are palmitoyl and icosanoyl respectively. It derives from an icosanoic acid and a hexadecanoic acid.
SMILES: CC1(CCC2=C(O1)C(=CC3=C2C(=O)C4=C(C=C(C=C4O3)O)O)O)C
The molecule is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one substituted by hydroxy groups at positions 5, 9 and 11 and geminal methyl groups at position 3. Isolated from the aerial parts of Hypericum scabrum, it exhibits cytotoxicity for human tumour cells. It has a role as a metabolite and an antineoplastic agent. It is a pyranoxanthene, a polyphenol and a cyclic ketone.