blc-org/A-secret-data-repo huggingface dataset:
Molecule SMILES: N=C(O)C[C@H](N)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O
Description: The molecule is a dipeptide composed of L-asparagine and L-tyrosine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-asparagine and a L-tyrosine.
Molecule SMILES: O=C(O)c1ccccc1C([O-])=Nc1cccc2ccccc12
Description: The molecule is a monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is a conjugate base of a naptalam.
Molecule SMILES: CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
Description: The molecule is a member of the class dodecylbenzenesulfonic acids that is benzenesulfonic acid in which the hydrogen at position 4 of the phenyl ring is substituted by a dodecyl group.
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C1=C(N)CCC(=O)C1
Description: The molecule is an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA; major species at pH 7.3. It is a conjugate base of a 2-amino-5-oxocyclohex-1-enecarbonyl-CoA.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN=C(O)CCCCCCC/C=C\CCCCCCCC
Description: The molecule is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as oleoyl (9Z-octadecenoyl). It derives from an oleic acid. It is a conjugate acid of a N,1-dioleoyl-sn-glycero-3-phosphoethanolamine(1-).
Molecule SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c([O-])n1.[Na+].[Na+]
Description: The molecule is an organic sodium salt that is the disodium salt of CMP. It has a role as a human metabolite. It contains a cytidine 5'-monophosphate(2-).
Molecule SMILES: CCCCCCCCCCCCC(O)=NCC(=O)O
Description: The molecule is an N-acylglycine with an acyl group that is tridecanoyl. It has a role as a metabolite. It is a N-acylglycine and a fatty amide. It derives from a glycine and a tridecanoic acid.
Molecule SMILES: N[C@@H](COP(=O)([O-])O)C(=O)[O-]
Description: The molecule is an O-phosphonatooxyserine(2-) that is the conjugate base of O-phospho-L-serine. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a human metabolite. It is a conjugate base of an O-phospho-L-serine.
Molecule SMILES: C/C(=C\C(=O)OCCCCCCCC(O)=Nc1c(O)nc2cssc1-2)[C@@H](O)[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
Description: The molecule is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has a role as an antimicrobial agent, a bacterial metabolite, an antibacterial agent and a marine metabolite. It is an organosulfur heterocyclic compound, a lactam, an enoate ester and a cyclic ether.
Molecule SMILES: OP(O)O
Description: The molecule is a phosphorus oxoacid. It is a conjugate acid of a dihydrogenphosphite. It is a tautomer of a phosphonic acid.
Molecule SMILES: CC([O-])=Nc1ccc(O)c(SC[C@H](N=C(C)O)C(=O)O)c1
Description: The molecule is an S-substituted N-acetyl-L-cysteine that is the conjugate base of S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine.
Molecule SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OC1OC[C@@H](O)[C@H](O)[C@H]1O
Description: The molecule is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-xylosyl phosphate(1-).
Molecule SMILES: CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)[O-]
Description: The molecule is an 11,12-EET(1-) that is the conjugate base of (11R,12S)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11R,12S)-EET. It is an enantiomer of an (11S,12R)-EET(1-).
Molecule SMILES: C[C@H]1[C@@H](OS(=O)(=O)O)C[C@@H]2C[C@H]([C@@H](O)c3cc(=O)[n-]c(O)n3)NC3=[NH+]C[C@H]1N32
Description: The molecule is a zwitterion resulting from the transfer of a proton from the sulfooxy group to one of the nitrogens of the guanidine group of cylindrospermopsin. It has a role as a cyanotoxin. It is a tautomer of a cylindrospermopsin.
Molecule SMILES: CC(=O)O[C@@H](CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1
Description: The molecule is a diarylheptanoid that is heptane substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and an acetate ester.
Molecule SMILES: C[C@@H]1CC[C@@H]2[C@@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H](C)C=C[C@H]2C1
Description: The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.
Molecule SMILES: CCCCCC(=O)OCC[N+](C)(C)C
Description: The molecule is an acylcholine with an acyl group that is hexanoyl. It has a role as a metabolite. It derives from a hexanoic acid.
Molecule SMILES: CC(C)=CCc1c(O)c(O)c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2c1CC=C(C)C
Description: The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4, 6 and 8 and prenyl groups at positions 1, 2 and 5. Isolated from Garcinia xanthochymus, it exhibits enhancement of nerve growth factor-mediated neurite outgrowth in PC12D cells. It has a role as a metabolite and a nerve growth factor stimulator. It is a member of xanthones and a member of phenols.
Molecule SMILES: OP(O)(=S)S
Description: The molecule is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).
Molecule SMILES: COc1ccc2nc3n(c(=O)c2c1)-c1ccccc1C(=O)N1CCC[C@@H]31
Description: The molecule is an organic heteropentacyclic compound that is 5b,7,8,16-tetrahydro-6H,10H-pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine substituted by a methoxy group at position 2 and oxo groups at positions 10 and 16 (the 5bS stereoisomer). An alkaloid isolated from the culture broth of Aspergillus ochraceus, it exhibits potent inhibitory activity towards mitochondrial NADH oxidase. It has a role as a metabolite, an EC 1.6.* (oxidoreductase acting on NADH or NADPH) inhibitor and an Aspergillus metabolite. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and a lactam.
Molecule SMILES: COc1cc(/C=C/C(=O)OC[C@H]2OC(Oc3cc(O)c4c(=O)cc(-c5cc(OC)c(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c(OC)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O
Description: The molecule is a glycosyloxyflavone that is tricin substituted at positions 4 and 7 by beta-glucosyl 6-O-sinapoylglucosyl residues respectively. It has a role as a metabolite. It is a cinnamate ester, a monohydroxyflavone, a dimethoxyflavone, a glycosyloxyflavone and a beta-D-glucoside. It derives from a trans-sinapic acid and a 3',5'-di-O-methyltricetin.
Molecule SMILES: CC/C=C\C/C=C\CC1OC1/C=C/C=C/C=C\CCCCCC(=O)[O-]
Description: The molecule is a docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It is a conjugate base of a (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
Molecule SMILES: C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
Description: The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.
Molecule SMILES: O=C(O)[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Description: The molecule is a heparan sulfate composed of a backbone of repeating alpha-L-iduronosyl-(1->4)-N-sulfonyl-alpha-D-glucosamine units joined by (1->4)-linkages. It has a role as a mouse metabolite. It is a member of heparan sulfates and a member of iduronic acids. It derives from a L-idopyranuronic acid. It is a conjugate acid of a heparosan N-sulfate L-iduronate polyanion.
Molecule SMILES: C[C@@H]1CC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](O)C(C)(C)C[C@@]132
Description: The molecule is a tricyclic sesquiterpenoid that is pentalenene in which the 13-methyl group is oxidsed to the carboxylic acid and position 1 is substituted by a hydroxy group. It has a role as a metabolite. It is a sesquiterpenoid, a 5-hydroxy monocarboxylic acid and a carbotricyclic compound. It derives from a pentalenene. It is a conjugate acid of a pentalenate.
Molecule SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H]1O
Description: The molecule is an amino tetrasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy group at position 3 of the mannosyl group has been glycosylated by an alpha-D-mannopyranosyl residue. It is an amino sugar, an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc.
Molecule SMILES: COP(=O)(N=C(C)O)SC
Description: The molecule is a phosphoramide that is methamidophos in which one of the hydrogens is replaced by an acetyl group. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is a mixed diacylamine, a phosphoramide, an organic thiophosphate and an organothiophosphate insecticide. It derives from a member of methamidophos.
Molecule SMILES: CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
Description: The molecule is an O-acylcarnitine compound having decanoyl as the acyl substituent. It has a role as a human urinary metabolite. It is an O-acylcarnitine and a decanoate ester.
Molecule SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/CC(=O)O
Description: The molecule is the S-(trans-4-carboxybut-2-enoyl) derivative of coenzyme A. It has a role as a mouse metabolite. It derives from a coenzyme A and an (E)-glutaconic acid. It is a conjugate acid of a trans-4-carboxybut-2-enoyl-CoA(5-).
Molecule SMILES: C1CCOC1
Description: The molecule is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound.
Molecule SMILES: CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
Description: The molecule is a thioxanthen-9-one compound having a hydroxymethyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. It was formerly used (particularly as the monomethanesulfonic acid salt) as a schistosomicide for individual or mass treatement of infection with Schistosoma haematobium and S. mansoni, but due to its toxicity and concern about possible carcinogenicity, it has been replaced by other drugs such as praziquantel. It has a role as a schistosomicide drug and a mutagen. It derives from a lucanthone. It is a conjugate base of a hycanthone(1+).
Molecule SMILES: C[C@@H](O)CC(=O)[O-]
Description: The molecule is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.
Molecule SMILES: O=C(O)c1ccc2ccccc2n1
Description: The molecule is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.
Molecule SMILES: CC(C)CCCC(C)CCCC(C)CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
Description: The molecule is a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.
Molecule SMILES: O=C([O-])CCC1=CC=C[C@H](O)[C@@H]1O
Description: The molecule is the anion resulting from the removal of a proton from the carboxylic acid group of 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is a conjugate base of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid. It is an enantiomer of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate.
Molecule SMILES: Cl.Cl.N=C(O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
Description: The molecule is a hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has a role as a dopaminergic antagonist, a first generation antipsychotic and a serotonergic antagonist. It contains a pipamperone(2+).
Molecule SMILES: CCCCCCOC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(O)=NC4
Description: The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a carboxylic ester, a hemiaminal, a semisynthetic derivative and an indolocarbazole. It derives from a K-252a.
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
Description: 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 (9Z)-octadec-9-enoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
Molecule SMILES: NCCCCN
Description: The molecule is a four-carbon alkane-alpha,omega-diamine. It is obtained by the breakdown of amino acids and is responsible for the foul odour of putrefying flesh. It has a role as a fundamental metabolite and an antioxidant. It is a conjugate base of a 1,4-butanediammonium.
Molecule SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC
Description: The molecule is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1,2-dihexadecanoyl-sn-glycero-3-phospho-L-serine; major species at pH 7.3. It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoserine.
Molecule SMILES: COC(=O)CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Description: The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of malonic acid monomethyl ester. It is an acyl-CoA and a methyl ester. It derives from a malonic acid. It is a conjugate acid of a malonyl-CoA methyl ester(4-).
Molecule SMILES: O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]3C(C(=O)O)OC(O[C@H]4[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]5C(C(=O)O)OC(O[C@H]6[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@@H]7C(C(=O)O)OC(O[C@H]8[C@H](O)[C@@H](NS(=O)(=O)O)[C@@H](O)O[C@@H]8CO)[C@H](O)[C@H]7O)O[C@@H]6CO)[C@H](OS(=O)(=O)O)[C@H]5O)O[C@@H]4CO)[C@H](OS(=O)(=O)O)[C@H]3O)O[C@@H]2CO)O1
Description: The molecule is a heparin octasaccharide consisting of 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-2-O-sulfo-D-xylo-hexopyranuronosyl, 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl, (5xi)-D-xylo-hexopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DHexA-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA(2SO4)-GlcNSO3-HexA-GlcNSO3. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
Molecule SMILES: CC(C)(N)Cc1ccccc1
Description: The molecule is a primary amine. It has a role as a dopaminergic agent, an adrenergic agent, a sympathomimetic agent, an appetite depressant, a central nervous system stimulant and a central nervous system drug. It is a conjugate base of a phentermine(1+).
Molecule SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
Description: The molecule is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a dioleoylphosphatidate(2-).
Molecule SMILES: CCN1C(=CC=CC=Cc2[o+]c3ccccc3n2CC)Oc2ccccc21.[I-]
Description: The molecule is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.
Molecule SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CCC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](C)C(=O)O
Description: The molecule is a tetrapeptide composed of L-glutamic acid, L-leucine, L-phenylalanine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-leucine, a L-phenylalanine and a L-alanine.
Molecule SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO
Description: The molecule is a sphingoid having the structure of phytosphingosine but with R-configuration at C-3. It is a sphingoid, a triol and an amino alcohol.
Molecule SMILES: COc1ccccc1[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)C(=O)N(Cc1ccco1)Cc1cccs1
Description: The molecule is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.* (transferase) inhibitor and an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It is a sulfonamide, a member of quinolines, a member of furans, a member of thiophenes, an aromatic ether and a tertiary carboxamide.
Molecule SMILES: CN1CCN2c3ncccc3Cc3ccccc3C2C1
Description: The molecule is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.
Molecule SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C=C\C=C\C1OC1C/C=C\CCC(=O)O
Description: The molecule is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.
Molecule SMILES: C[C@H](N)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
Description: The molecule is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).
Molecule SMILES: BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br
Description: The molecule is a bromoalkane consisting of cyclododecane bearing six bromo substituents at positions 1, 2, 5, 6, 9 and 10. It has a role as a flame retardant, a neurotoxin, a persistent organic pollutant and a xenobiotic. It is a bromoalkane and a bromohydrocarbon.
Molecule SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2[nH]1
Description: The molecule is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).
Molecule SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Description: The molecule is a dihydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy groups at positions 3 and 7. It has a role as a human metabolite. It is a conjugate acid of an isoursodeoxycholate.
Molecule SMILES: CCCCCCCCCCOS(=O)(=O)[O-]
Description: The molecule is an organosulfate oxoanion that is the conjugate base of decyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a kairomone, a Daphnia pulex metabolite and a marine metabolite. It is a conjugate base of a decyl hydrogen sulfate.
Molecule SMILES: N[C@@H](CCC(=O)[O-])C(=O)O.[Na+]
Description: The molecule is an optically active form of monosodium glutamate having L-configuration. It has a role as a flavouring agent. It contains a L-glutamate(1-). It is an enantiomer of a monosodium D-glutamate.
Molecule SMILES: CC(C)=C[C@@H]1[C@@H](C=O)C1(C)C
Description: The molecule is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.
Molecule SMILES: Oc1cnc2c(O)cccc2c1
Description: The molecule is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.
Molecule SMILES: CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
Description: The molecule is a dibenzoazepine that is 10,11-dihydro-5H-dibenzo[b,f]azepine which is substituted by chlorine at position 3 and in which the hydrogen attached to the nitrogen is replaced by a 3-(dimethylamino)propyl group. One of the more sedating tricyclic antidepressants, it is used as the hydrochloride salt for the treatment of depression as well as obsessive-compulsive disorder and phobias. It has a role as a serotonergic antagonist, a serotonergic drug, a serotonin uptake inhibitor, an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor, an antidepressant and an anticoronaviral agent. It derives from an imipramine. It is a conjugate base of a clomipramine(1+).
Molecule SMILES: C/C=C(\N=C(O)[C@H](CCCCN)N=C(O)[C@H](C)N=C(O)[C@@H]1CS[C@@H](C)[C@@H](N=C(O)[C@@H]2CSC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)[C@@H](C)CC)C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](Cc3ccccc3)C(O)=N[C@@H]([C@@H](C)CC)C(O)=N2)C(=O)N2CCC[C@H]2C(O)=NCC(O)=N1)C(O)=NCC(O)=N[C@@H]1CSC[C@@H]2N=C(O)[C@H](Cc3ccc(O)cc3)N=C(O)[C@@H](CS/C=C\N=C2O)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](Cc2ccccc2)N=C1O
Description: The molecule is a type A lantibiotic that is a tetracyclic 21-amino-acid peptide which contains meso-lanthionine, 3-methyllanthionine, and S-(2-aminovinyl)-D-cysteine. It is obtained from Staphylococcus epidermidis Tue 3298 and exhibits antibiotic activity against many Gram-positive bacteria. It has a role as a metabolite and an antibacterial agent. It is a type A lantibiotic and a macrocycle.
Molecule SMILES: COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O
Description: The molecule is a beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a polyphenol, a beta-diketone, an enone and a diarylheptanoid.