jablonkagroup/chebi_20 huggingface dataset:
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#31, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#31.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@H]3[C@H]([C@@H]([C@H](OC3O)CO)O)O)NC(=O)C)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.
SMILES: COC(=O)C(CC1=CC2=C(C=C1)N=C(C=C2)C3=C(C=CC=C3Cl)Cl)N
The molecule is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a primary amino compound and a non-proteinogenic amino acid derivative.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylserine 36:4 that is the conjugate base of 1-palmitoyl-2-arachidonoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic.
SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
The molecule is an N-acyl-amino acid that is a form of the water-soluble vitamin B9. Its biologically active forms (tetrahydrofolate and others) are essential for nucleotide biosynthesis and homocysteine remethylation. It has a role as a B vitamin, a human metabolite, a nutrient and a mouse metabolite. It is a member of folic acids and a N-acyl-amino acid. It derives from a pteroic acid. It is a conjugate acid of a folate(2-).
SMILES: COC1=C(C=CC(=C1)CC/C=C/C(=O)CCC2=CC=CC=C2)O
The molecule is an enone that is 4E-heptene-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 7 and a phenyl group at position 1. Isolated from Alpinia officinarum, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is an enone and a member of guaiacols.
SMILES: CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
The molecule is an organosulfate oxoanion that is the conjugate base of tetradecyl sulfonic acid, obtained by deprotonation of the O-sulfo group. It is a conjugate acid of a tetradecyl sulfonic acid.
SMILES: COC1=C2C3=C(C(=O)OC3)C(=O)OC2=C(C(=C1)O)C(C=O)C(C=O)O
The molecule is a 1,4-dialdehyde compound having a hydroxy substituent at the 2-position and a 7-hydroxy-9-methoxy-3,4-dioxo-1,4-dihydro-3H-furo[3,4-c]chromen-6-yl group at the 3-position. It is a dialdehyde and a furochromene. It is a conjugate acid of an aflatoxin B1 dialdehyde(1-).
SMILES: C[C@]12CC[C@@H](C[C@@H]1C(=C)C[C@H]([C@@H]2O)O)C(C)(CO)O
The molecule is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent. It is a tetrol, a secondary alcohol, a carbobicyclic compound, a primary alcohol and a sesquiterpenoid.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=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(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxotetracosanoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxotetracosanoyl-CoA.
SMILES: C(CCCCCCCCCCCC(=O)[O-])CCCCCCCCCCCO
The molecule is an omega-hydroxy fatty acid anion that is the conjugate base of omega-hydroxytetracosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a very long-chain fatty acid anion. It derives from a tetracosanoate. It is a conjugate acid of an omega-hydroxytetracosanoic acid.
SMILES: 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 acyl-CoA having acetyl as its S-acetyl component. It has a role as an effector, a coenzyme, an acyl donor and a fundamental metabolite. It derives from an acetic acid and a coenzyme A. It is a conjugate acid of an acetyl-CoA(4-).
SMILES: CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C
The molecule is a steroid ester and a 3-oxo-5alpha-steroid. It has a role as an antineoplastic agent. It derives from a metholone.
SMILES: CC(C)CCOC(=O)C(C)C
The molecule is a fatty acid ester obtained by the formal condensation of isoamylol with isobutyric acid. It has a role as a metabolite. It derives from an isoamylol and an isobutyric acid.
SMILES: C1=NC(=C(N1C=O)N)C#N
The molecule is an aminoimidazole that is 5-amino-1H-imidazole which is substituted at positions 1 and 4 by formyl and cyano groups, respectively. It is a N-acylimidazole, an aminoimidazole, a nitrile and a primary amino compound.
SMILES: C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa and has been shown to exhibit antifeedant activity. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
SMILES: C1=CC(=CC(=C1)OS(=O)(=O)O)CCC(=O)O
The molecule is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
SMILES: COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)OC)O
The molecule is a monosaccharide derivative that is beta-D-glucose in which the hydroxy groups at C-3 and C-6 are methylated. It derives from a beta-D-glucose.
SMILES: CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCC/C=C\\CCCCCCCCO)O
The molecule is an omega-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 18-hydroxyoleic acid. It is an omega-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an oleic acid. It is a conjugate acid of a 18-hydroxyoleoyl-CoA(4-).
SMILES: C/C(=C/N)/C(=O)OO
The molecule is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and a primary amino compound. It derives from a (Z)-3-amino-2-methylacrylic acid.
SMILES: C1=C(C(=CC(=C1O)O)O)CC(=O)O
The molecule is a benzenetriol that is phenylacetic acid carrying three hydroxy substituents at positions 2, 4 and 5. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a benzenetriol and a member of phenylacetic acids. It is a conjugate acid of a 2,4,5-trihydroxyphenylacetate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is triacontahexaenoic acid having six double bonds located at positions 12, 15, 18, 21, 24 and 27 (the 12Z,15Z,18Z,21Z,24Z,27Z-isomer). It is an omega-3 fatty acid and a triacontahexaenoic acid. It is a conjugate acid of a (12Z,15Z,18Z,21Z,24Z,27Z)-triacontahexaenoate.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C=C\\C(=O)CCCC(=O)[O-]
The molecule is an icosanoid anion that is the conjugate base of (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, an oxo fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (6E,8Z,11Z,14Z,17Z)-5-oxoicosapentaenoic acid.
SMILES: C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)[O-])CO)C(=O)[O-]
The molecule is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A15 (diacid form). It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A15 (diacid form).
SMILES: C1CCNC(=O)[C@H](C1)N
The molecule is a 2-aminohexano-6-lactam derived from L-lysine. It is a L-lysine derivative and a 2-aminohexano-6-lactam. It is a conjugate base of a L-2-ammoniohexano-6-lactam. It is an enantiomer of a D-2-aminohexano-6-lactam.
SMILES: CCCCCCCCCC(=O)CC(=O)[O-]
The molecule is a 3-oxo fatty acid anion. It derives from a dodecanoate. It is a conjugate base of a 3-oxolauric acid.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)O)C
The molecule is a 3-oxo Delta(4)-steroid that is 3-oxochola-4,6-dien-24-oic acid carrying an additional hydroxy group at the 12alpha-position. It is a 3-oxo-Delta(4) steroid and a 12alpha-hydroxy steroid. It derives from a chola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](CO)O
The molecule is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It is a conjugate acid of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
SMILES: O.O.O.O.O.[O-]S(=O)(=S)[O-].[Na+].[Na+]
The molecule is a hydrate consisting of sodium thiosulfate with 5 mol eq. of water. It has a role as an antidote to cyanide poisoning, a nephroprotective agent and an antifungal drug. It contains a sodium thiosulfate.
SMILES: C1=CC=C(C=C1)C(C2=CC=CC=C2)[S@@](=O)CC(=O)N
The molecule is a 2-[(diphenylmethyl)sulfinyl]acetamide that has S configuration at the sulfur atom. The racemate comprising (S)-modafinil and its enantiomer, armodafinil, is known as modafinil and is used for the treatment of sleeping disorders such as narcolepsy, obstructive sleep apnoea, and shift-work sleep disorder. The enantiomers have similar pharmacological actions in animals. It has a role as a central nervous system stimulant and a eugeroic. It is an enantiomer of an armodafinil.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the 1-acyl group is specified as oleoyl. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: COC1=CC=CC2=C1C(=O)C3=C(C=C4C(=C3O2)[C@@H]5CCO[C@@H]5O4)OC
The molecule is a sterigmatocystin that is the 8-O-methyl derivative of dihydrosterigmatocystin. It has a role as a metabolite. It is a member of sterigmatocystins and a cyclic acetal. It derives from a dihydrosterigmatocystin.
SMILES: O[Te](O)(O)([O-])([O-])[O-]
The molecule is an orthotellurate ion. It is a conjugate base of an orthotellurate(2-). It is a conjugate acid of an orthotellurate(4-).
SMILES: C[C@H]([C@@H]1CC[C@](OO1)(C)CC/C=C(\\C)/CCC(=O)C(C)(C)CCCC(=O)C)C(=O)O
The molecule is a sesterterpenoid isolated from Red Sea sponge Diacarnus erythraeanus and has been shown to exhibit anti-HSV-1 activity. It has a role as a metabolite and an anti-HSV-1 agent. It is a sesterterpenoid, a terpene ketone, an organic peroxide, a methyl ketone and a dioxo monocarboxylic acid.
SMILES: CC1=NC=C(C(=C1O)C=O)CO.Cl
The molecule is a hydrochloride obtained by combining pyridoxal with one molar equivalent of hydrochloric acid. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a cofactor, a human metabolite and a mouse metabolite. It is a hydrochloride and a pyridinium salt. It contains a pyridoxal(1+).
SMILES: C1(C(=O)NC(=O)NC1=O)O
The molecule is a member of the class of barbiturates that is barbituric acid in which a hydrogen attached to a ring carbon is replaced by a hydroxy group. It derives from a barbituric acid. It is a conjugate acid of a dialurate.
SMILES: CC(COCCOC(C)COCC(C)N)N
The molecule is a diamine in which two primary amino groups are at either end of what is essentially a poly(ethylene glycol) (PEG)backbone, consisting of blocks of ethylene oxide and propylene oxide. In the diagram, m ~ 39,; (l + n) ~ 6. The compound is one of a series of related compounds commonly used to crystallise proteins. It has a role as a crystallisation adjutant. It is a jeffamine diamine, a diamine and a polyether.
SMILES: CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)CC(C)O)C
The molecule is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has a role as an Aspergillus metabolite. It is an azaphilone, a beta-diketone, a 2-benzopyran, a carboxylic ester, a cyclic ketone, a polyketide and a secondary alcohol.
SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
The molecule is a CDP-D-glucose(2-) having alpha-configuration at the anomeric centre. Major microspecies at pH 7.3. It is a CDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a CDP-alpha-D-glucose.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)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 phosphatidylcholine 36:6 in which the acyl groups at positions 1 and 2 tetradecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine 36:6 and a tetradecanoate ester. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
The molecule is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at posiitons 1 and 2 are specified respectively as hexadecanoyl and methyl. It has a role as a mouse metabolite. It is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine and a hexadecanoic acid.
SMILES: C1C(C(C(C=C1C(=O)O)O)O)O
The molecule is a cyclohexenecarboxylic acid that is 1-cyclohexene-1-carboxylic acid carrying three hydroxy substituents at positions 3, 4 and 5. It has a role as a bacterial metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a cyclohexenecarboxylic acid and a hydroxy monocarboxylic acid.
SMILES: CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCC3=CC=C(C=C3)N=O
The molecule is a sulfonamide obtained by formal condensation of the sulfo group of 5-(dimethylamino)-naphthalene-1-sulfonic acid with the amino group of 4-nitrosobenzylamine. It has a role as a hapten and an allergen. It is a sulfonamide and a nitroso compound.
SMILES: C[C@@H](NCC1=C2C(=CC(=C1)Br)NC(=O)C(=O)N2)P(=O)(O)O
The molecule is a phosphonic acid in which the hydrogen attached to phosphorous is substituted by a 1-{[(7-bromo-2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-5-yl)methyl]amino}ethyl group. Potent and selective NMDA antagonist that acts through the glycine site (IC50 = 5 nM). Displays >500-fold selectivity over kainate and AMPA receptors (IC50 values are 2.7 and 3 muM respectively). Anticonvulsant in vivo following systemic administration. It has a role as a NMDA receptor antagonist and an anticonvulsant. It is a quinoxaline derivative, an organobromine compound, a secondary amino compound and a member of phosphonic acids. It contains a CGP 78608(1+).
SMILES: COC1=C(C=CC(=C1)/C=C\\C(=O)O[C@@H]([C@@H](C(=O)O)O)C(=O)O)O
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of cis-ferulic acid with one of the hydroxy groups of D-tartaric acid. It has a role as a metabolite. It derives from a cis-ferulic acid and a D-tartaric acid. It is an enantiomer of a (2R,3R)-cis-fertaric acid.
SMILES: [O-]Br
The molecule is a monovalent inorganic anion obtained by deprotonation of hypobromous acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a hypobromous acid.
SMILES: CC1=CC[C@H](/C(=C/C=C(\\CCC2=C[C@@H](C1)OC2=O)/C(=C)C)/C)OC
The molecule is a cembrane diterpenoid that is cembra-1E,3E,7E,11Z,15-pentaen-20,10-olide substituted by a methoxy group at position 5. It has been isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, a macrocycle and an ether.
SMILES: C1=CC=C(C=C1)C(=O)N
The molecule is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides.
SMILES: CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
The molecule is a member of quinolines, a carbamate ester and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.
SMILES: C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O
The molecule is a pyrrolizine alkaloid that is seneciphylline in which the exocyclic double bond has been converted to the corresponding epoxide. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a spiro-epoxide, a tertiary alcohol and a tertiary amino compound. It derives from a seneciphylline.
SMILES: COC1=CC=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O
The molecule is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).
SMILES: CCCCCCCCCCC[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 acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoyl-CoA.
SMILES: C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+]
The molecule is an organic sodium salt having 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzene-1-sulfonate as the counterion. Used as a plasma stain in Masson's trichrome. It has a role as a histological dye. It contains a Biebrich scarlet(2-).
SMILES: C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2Cl)Cl)Cl
The molecule is an aromatic ether, a member of chlorobenzenes and a C-nitro compound. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor and a herbicide.
SMILES: CCCCCSCC(=O)O
The molecule is a C7 sulfur-containing carboxylic acid. It is a sulfur-containing carboxylic acid and a carboxylic acid. It derives from an octanoic acid.
SMILES: C[C@@H]([C@H]1C(=O)N=C(O1)N)C2=CNC3=CC=CC=C32
The molecule is a member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5H)-one which is substituted at the 2 and 5-pro-S positions by amino and [(1R)-1-(1H-indol-3-yl)ethyl] groups, respectively. It has a role as a bacterial metabolite. It is a member of indoles, a member of 1,3-oxazoles and a primary amino compound. It is a conjugate base of a N-demethylindolmycin(1+).
SMILES: CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)OO2)O)O
The molecule is a prostaglandin H that consists of prostaglandin H2 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a prostaglandins H, a bridged compound, an olefinic compound, an organic peroxide, an oxylipin and a secondary alcohol. It derives from a prostaglandin H2. It is a conjugate acid of a 19-hydroxyprostaglandin H2(1-).
SMILES: C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)[N+](=O)[O-])OC
The molecule is a dTDP-sugar having beta-L-evernitrose as the sugar component. It is a dTDP-sugar and a C-nitro compound. It derives from an evernitrose. It is a conjugate acid of a dTDP-beta-L-evernitrose(2-).
SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
The molecule is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a tauroursocholic acid.
SMILES: CC1=C2C(=CC(=C1C(=O)OC)O)C(=O)C3=C(C2=O)C(=C(C=C3)C4(C5=C(C(=CC=C5)O)C(=O)C6=C(C(=C(C=C64)O)C(=O)OC)C)OC(=O)C(C)C)O
The molecule is a member of the class of hydroxyanthraquinones isolated from the bark of Scutia myrtina. It has been shown to exhibit antiproliferative and antimalarial activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a methyl ester, a ring assembly and a dihydroxyanthraquinone.
SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O
The molecule is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug and an allergen. It is a conjugate acid of a 2,4-dinitrophenol(1-).
SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=S)(O)O)O)O)N
The molecule is a nucleoside triphosphate analogue that is ATP in which one of the oxygens attached to 3-phosphate group is replaced by sulfur. It derives from an ATP and a ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(9H-purin-9-yl)oxolan-2-yl]methyl phosphonato}oxy)(phosphonatooxy)phosphinate.
SMILES: C(CCO)CC(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxypentanoic acid. It derives from a valerate. It is a conjugate base of a 5-hydroxypentanoic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)C3=CC=CC=C3I
The molecule is a member of the class of indoles that is 1H-indole which is substituted at position 1 by a 5-fluoropentyl group and a position 3 by an o-fluorobenzoyl group. It is a selective agonist for the CB1 cannabinoid receptor; Ki values for the CB1 and CB2 receptors are 0.08 and 1.44 nM, respectively. It has a role as a cannabinoid receptor agonist. It is a member of indoles, an aromatic ketone, an organoiodine compound, an organofluorine compound and a synthetic cannabinoid.
SMILES: C1=NC2=NC(=NC(=C2N1)N)N
The molecule is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It derives from an adenine.
SMILES: C1=CN2C(=O)C3=C(NC2=N1)N=CN3
The molecule is a nucleobase analogue obtained by addition of an etheno group across positions 1 and N2 of guanine. It is an imidazopurine and a nucleobase analogue. It derives from a guanine.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
The molecule is a dipeptide that is the N-(L-phenylalanyl) derivative of L-serine. It has a role as a metabolite. It derives from a L-phenylalanine and a L-serine.
SMILES: CC(=O)CCC(CO)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O
The molecule is the tricyclic anthraquinone form of versicolorone. It is a versicolorone and a tetrahydroxyanthraquinone. It is a conjugate acid of a versicolorone(1-).
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)OC
The molecule is a lipopeptide consisting of the methyl ester of a D-Phe-N-Me-L-Val-L-Ile-L-Phe-L-Ala hexapeptide, to the nitrogen of the D-phenylalanine residue of which is linked a C20 (icosanoyl) fatty-acyl chain. It is a major cell wall lipopeptide of Mycobacterium avium ssp. paratuberculosis (MAP), the causative agent of Johne's disease in cattle and other ruminants. It has a role as an antigen. It is a lipopeptide and a methyl ester.