jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC[C@H]1[C@H](O1)C(/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O
The molecule is a 13-hydroxy-14,15-epoxy-(5Z,8Z,11Z)-icosatrienoic acid in which the chiral centres at positions 14 and 15 have R- and S-configuration respectively while that at position 13 remains unspecified. It has a role as a human metabolite. It is a conjugate acid of a 13-hydroxy-(14R,15S)-epoxy-(5Z,8Z,11Z)-icosatrienoate(1-).
SMILES: CC[C@H](C)C1=C(N2C=C(N=C(C2=N1)CCC[NH+]=C(N)N)C3=CNC4=CC=CC=C43)O
The molecule is conjugate acid of Cypridina luciferin; major species at pH 7.3. It is a conjugate acid of a Cypridina luciferin.
SMILES: C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)[O-])C3=CC=C(C=C3)O)O)O
The molecule is an organic anion that is the conjugate base of atromentin, obtained from the deprotonation of one of the hydroxy groups of the 1,4-benzoquinone moiety. It is the major species at pH 7.3. It is a conjugate base of an atromentin.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O)O
The molecule is a branched amino decasaccharide comprised of a linear hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl side-chain. It has a role as an epitope. It is an amino decasaccharide and a glucosamine oligosaccharide.
SMILES: CC(=CCC1=C2C(=CC=C1)NC3=CC=CC(=C3N2)C(=O)O)C
The molecule is a member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has a role as a bacterial metabolite. It is an aromatic carboxylic acid, a member of phenazines and an olefinic compound. It is a conjugate acid of a 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate.
SMILES: C1CC[NH+]2C[C@@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O
The molecule is an organic cation that is the conjugate acid of lupanine, arising from protonation of the tertiary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a lupanine.
SMILES: COC1=C(C=C(C=C1)CC(=O)O)OC
The molecule is a phenylacetic acid substituted at positions 3 and 4 by methoxy groups. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a dimethoxybenzene and a member of phenylacetic acids.
SMILES: [CH](C(=O)O)N
The molecule is an alpha-amino-acid radical derived from glycine. It has a role as a fundamental metabolite. It derives from a glycine.
SMILES: CC1=CC[C@H]([C@]([C@H]1CC[C@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)(C)CCC(=O)OC)C(=C)C
The molecule is a triterpenoid that is the methyl ester of lansiolic acid. It has been isolated from the twigs of Lansium domesticum. It has a role as an antibacterial agent and a plant metabolite. It is a secondary alcohol, a triterpenoid and a methyl ester. It derives from a lansiolic acid.
SMILES: C(C(CO)(C(=O)O)N)O
The molecule is a serine derivative in which the alpha-hydrogen of serine is replaced by a hydroxymethyl group. It is an aminodiol, a dihydroxy monocarboxylic acid and a serine derivative.
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)/C=C/CCCCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of trans-2-octenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a trans-2-octenedioyl-CoA.
SMILES: CN1C2=CN=C3C=CC(=CC3=C2N(C1=O)C4=CC(=C(C=C4)N5CCNCC5)C(F)(F)F)C6=CN=C(C=C6)OC.C(=C\\C(=O)O)\\C(=O)O
The molecule is the maleate salt of 8-(6-methoxypyridin-3-yl)-3-methyl-1-[4-(piperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-one. A dual PI3K/mTOR inhibitor. It has a role as an antineoplastic agent, a mTOR inhibitor and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It contains a BGT226(1+).
SMILES: C/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)/C(=O)[O-]
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-methylfumaroyl-CoA. It is a conjugate base of a 3-methylfumaryl-CoA.
SMILES: [30Si]
The molecule is the stable isotope of silicon with relative atomic mass 29.9737702. The least abundant (3.09 atom percent) isotope of naturally occurring silicon.
SMILES: CCC[N+](CCC)(CCC)CCC.[Br-]
The molecule is a quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen. It has a role as a potassium channel blocker. It is a bromide salt and a quaternary ammonium salt. It contains a tetrapropylammonium.
SMILES: C(=C/C(=O)C(=O)O)\\C=C/[O-]
The molecule is the conjugate base of 2-hydroxy-6-oxohexa-2,4-dienoic acid; major species at pH 7.3. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 2-hydroxy-6-oxohexa-2,4-dienoic acid.
SMILES: CN1C(=O)[C@@]23CC4=C(N2C(=O)[C@@]1(SS3)CO)C=C(C=C4)[N+](=O)[O-]
The molecule is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C
The molecule is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
SMILES: C1=NC(=C(N1N)N)C#N
The molecule is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound.
SMILES: CCCCCCCCCCCCC(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)O
The molecule is a hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-hydroxytetradecanoyl-CoA(4-).
SMILES: CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
The molecule is an O-acylcarnitine having acetyl as the acyl substituent. It has a role as a human metabolite. It derives from an acetic acid. It is a conjugate base of an O-acetylcarnitinium.
SMILES: COCC(=O)NCCC(=O)N1CCCC1
The molecule is a monocarboxylic acid amide that is acetamide substituted by a methoxy group at position 2 and a 3-oxo-3-(pyrrolidin-1-yl)propyl group at the nitrogen atom. It has a role as a human urinary metabolite. It is a monocarboxylic acid amide and a member of pyrroles.
SMILES: CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3=CC(=NC=C3)N4CCN(CC4)C
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of 1,3-oxazoles, a member of 1,3-thiazoles, an organic sulfide, a secondary carboxamide, a member of pyridines and a N-methylpiperazine.
SMILES: CC(=CCCC(C)(C=C)C1=C(C2=C(C=C(C=C2O)O)C(=O)C1=O)[O-])C
The molecule is an organic anion that is the conjugate base of 3-linalylflaviolin, obtained by deprotonation of the 2-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 3-linalylflaviolin.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 9Z-octadecenoyl (oleoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an oleic acid. It is a tautomer of a 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: COC1=CC(=CC(=C1)O)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC(=C(C(=C4)OC)OC)O
The molecule is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has a role as a metabolite and a vasodilator agent. It is a lignan, a gamma-lactone, a member of methoxybenzenes and a member of phenols.
SMILES: CCCCC/C=C\\C/C=C\\[C@@H]([C@H](CCCCCC(=O)O)O)O
The molecule is a dihydroxy monocarboxylic acid that is the 7(S),8(S)-dihydroxy derivative of linoleic acid. It is an octadecanoid and a dihydroxy monocarboxylic acid. It derives from a linoleic acid. It is a conjugate acid of a 7(S),8(S)-DiHODE(1-).
SMILES: C1[C@H](N=C(N1)N)C[C@@H](C(=O)O)N
The molecule is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is a member of imidazolidines, a L-histidine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-enduracididine(1+).
SMILES: C(=O)(C(F)(F)F)C(F)(F)F
The molecule is a ketone that is acetone in which all the methyl hydrogens are replaced by fluoro groups. It is a ketone and a perfluorinated compound.
SMILES: [O-][Mn](=O)(=O)[O-]
The molecule is a divalent inorganic anion obtained by removal of both protons from manganic acid. It is a manganese oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen manganate.
SMILES: CC(C)(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 oxoanion resulting from the removal of all four protons from the phosphate groups of 3-hydroxyisovaleryl-CoA. Major species at pH 7.3. It is a conjugate base of a 3-hydroxyisovaleryl-CoA.
SMILES: CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)O
The molecule is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-hydroxyundecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols, a benzoate ester and a secondary alcohol.
SMILES: C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is apigenin substituted by a 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside group at position 7. It has a role as a plant metabolite. It is a dihydroxyflavone, a disaccharide derivative, a glycosyloxyflavone and a gentiobioside. It derives from an apigenin.
SMILES: C[C@H](COC1=CC=CC=C1CC2=CC=CC=C2)[NH+]3CCCCC3
The molecule is an ammonium ion resulting from the protonation of the nitrogen of (R)-benproperine. It is a conjugate acid of a (R)-benproperine. It is an enantiomer of a (S)-benproperine(1+).
SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is a ubiquinone compound having a (2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl substituent at position 2. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: CC1=NCCC2=C1NC3=C2C=CC(=C3)O
The molecule is a harmala alkaloid in which the harman skeleton is hydroxy-substituted at C-7 and has been reduced across the 3,4 bond. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an algal metabolite. It derives from a hydride of a harman.
SMILES: CC(C#N)C(=O)C
The molecule is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a methyl ketone and a nitrile. It derives from a butan-2-one.
SMILES: C1C[C@H]([NH2+]C1)C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)([O-])[O-]
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of 3'-L-prolyl-AMP; major species at pH 7.3. It is a conjugate base of a 3'-L-prolyl-AMP.
SMILES: CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)O
The molecule is an unsaturated fatty acid, a carbocyclic fatty acid and an oxo carboxylic acid. It is a conjugate acid of a (15Z)-12-oxophyto-10,15-dienoate.
SMILES: CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.[Cl-]
The molecule is the anhydrous form of the hydrochloride salt of lidocaine. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine.
SMILES: C1=CC=C2C(=C1)N=C3C=CC=C(C3=N2)C(=O)O
The molecule is an aromatic carboxylic acid that is phenazine substituted at C-1 with a carboxy group. It has a role as an antimicrobial agent, a bacterial metabolite and an antifungal agent. It is a member of phenazines, a monocarboxylic acid and an aromatic carboxylic acid. It is a conjugate acid of a phenazine-1-carboxylate.
SMILES: CCCC(CCC)C(=O)N
The molecule is a fatty amide derived from valproic acid. It has a role as a metabolite and a teratogenic agent. It derives from a valproic acid.
SMILES: CCC1=C[NH+](CCC1)CCC2=C(NC3=CC=CC=C32)C(=C)C(=O)OC
The molecule is a tertiary ammonium ion that is the conjugate acid of secodine, obtained by protonation of the nitrogen atom of the tetrahydropyridine moiety. The major microspecies at pH 7.3. It is a conjugate acid of a secodine.
SMILES: CC1=CC(=C2C(=C1)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O
The molecule is an oxaspiro compound, a member of 1-benzofurans, a methyl ester and a cyclohexadiene. It has a role as an antimicrobial agent.
SMILES: C[NH2+]CC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F
The molecule is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-fluoxetine. It is an enantiomer of a (S)-fluoxetine(1+).
SMILES: C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C
The molecule is a tetracyclic triterpenoid isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone and a gamma-lactone.
SMILES: C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC=CC(O5)(C)C)C
The molecule is a tetracyclic triterpenoid (dammarane type) isolated from the stems of Aglaia abbreviata. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetracyclic triterpenoid and a member of pyrans.
SMILES: CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)CC2=CNC=N2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@@H](CC4=CC=CC=C4)N
The molecule is a 30-membered homodetic cyclic peptide comprising the sequence D-Phe-His-Leu-Leu-Arg-Glu-Val-Leu-Glu-Nle-Ala-Arg-Ala-Glu-Gln-Leu-Ala-Gln-Glu-Ala-His-Lys-Asn-Arg-Lys-Leu-Nle-Glu-Ile-Ile-NH2 cyclised by an amide bridge, formed by condensation of the side-chain carboxy group of the Glu residue at position 19 and the side-chain amino group of the Lys residue at position 22. It has a role as a corticotropin-releasing factor receptor antagonist and a neuroprotective agent. It is a homodetic cyclic peptide and a polypeptide.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COC[C@@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)/C)C
The molecule is a glycerophosphoserine that is sn-glycero-3-phospho-L-serine in which positions 1 and 2 are substituted by gernylgeranyl groups It is an isoprenoid and a L-serine derivative. It is a conjugate acid of a 2,3-bis-O-(geranylgeranyl)-sn-glycero-3-phospho-L-serine(1-).
SMILES: CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC
The molecule is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are both specified as hexanoyl. It derives from a hexanoate. It is a tautomer of a 1,2-dihexanoyl-sn-glycero-3-phosphoethanolamine.
SMILES: C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)O)O
The molecule is a neopterin where positions C-7 and C-8 have been hydrogenated. It has a role as a metabolite, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a dihydropterin and a member of neopterins.
SMILES: C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl
The molecule is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a dichlorobenzene, an aromatic ether and a delta-lactam. It has a role as a H1-receptor antagonist, a serotonergic agonist, a second generation antipsychotic and a drug metabolite.
SMILES: C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)N
The molecule is a trihydroxycyclohexanone that is cyclohexanone having three hydroxy groups located at positions 2, 3 and 4 as well as an amino group at position 5 (the 2S,3R,4S,5R-diastereomer). It is a trihydroxycyclohexanone and a primary amino compound. It derives from a scyllo-inositol. It is a conjugate base of a 3-ammonio-2,3-dideoxy-scyllo-inosose(1+).
SMILES: CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C)N(CC(=O)O)CC(=O)O
The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.
SMILES: CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)[O-])[O-])[O-]
The molecule is a hydroxamic acid anion resulting from the removal of a proton from each of the hydroxamic acid groups of desferrioxamine B It has a role as a siderophore. It is a conjugate base of a desferrioxamine B.
SMILES: CC[C@H](C)[C@@H](C(=O)NCC(=O)O)N
The molecule is a dipeptide formed from L-isoleucine and glycine residues. It has a role as a metabolite. It is a tautomer of an Ile-Gly zwitterion.
SMILES: CC\\1=NC(S/C1=C/COP(=O)(O)O)C(=O)O
The molecule is a 2,5-dihydro-1,3-thiazole having 2-carboxy-, 4-methyl- and 5-[(2-phosphonooxy)ethylidene]-substituents. It is a member of 1,3-thiazoles and a monoalkyl phosphate. It derives from a 4-methyl-5-(2-phosphonooxyethyl)thiazole. It is a conjugate acid of a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-).
SMILES: CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC
The molecule is a benzylisoquinoline alkaloid isolated from Fumaria vaillantii and Fumaria parviflora. It has a role as a plant metabolite. It is a benzylisoquinoline alkaloid, an azaspiro compound, an oxacycle and a member of phenols.
SMILES: CSCC[C@H](C(=O)O)NC(=O)N
The molecule is an N-carbamoyl-D-alpha-amino acid derived from D-methionine. It is a N-carbamoyl-D-alpha-amino acid and a D-methionine derivative. It is a conjugate acid of a N-carbamoyl-D-methioninate. It is an enantiomer of a N-carbamoyl-L-methionine.
SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
The molecule is a phosphatidylcholine 34:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an octadecanoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCC(C)CC)O
The molecule is a beta-D-glucosylceramide in which a beta-D-glucosyl residue attached to the primary hydroxyl group of N-tetracosanoyl-14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a tetracosanoic acid.
SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl
The molecule is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.
SMILES: C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl
The molecule is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.
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)CCC(=O)C4=CC=CC=C4C(=O)O)O
The molecule is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-).
SMILES: C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)N
The molecule is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-).
SMILES: C(C(C=O)O)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde.
SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
The molecule is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid.
SMILES: COC(=O)C1=C(C=CS1)NC(=O)CC2=CC=CS2
The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid.
SMILES: C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)[O-])[NH3+]
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.