jablonkagroup/chebi_20 huggingface dataset:
SMILES: CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O)OO
The molecule is a fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has a role as a mouse metabolite. It derives from a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of a N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-).
SMILES: CN1C2=C(C(=O)N(C1=O)C)NC=N2
The molecule is a dimethylxanthine having the two methyl groups located at positions 1 and 3. It is structurally similar to caffeine and is found in green and black tea. It has a role as a vasodilator agent, a bronchodilator agent, a muscle relaxant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an anti-asthmatic drug, an anti-inflammatory agent, an immunomodulator, an adenosine receptor antagonist, a drug metabolite, a fungal metabolite and a human blood serum metabolite.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC(=O)O)O)O
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 17-hydroxyheptadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 17-hydroxymargaric acid. It is a conjugate acid of an oscr#30(1-).
SMILES: C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)NCCNCC=CC3=CC=C(C=C3)Br
The molecule is a member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is a member of isoquinolines, a sulfonamide, a member of bromobenzenes, an olefinic compound and a secondary amino compound. It is a conjugate base of a N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide(2+).
SMILES: [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.[Na+].[Na+].[Fe+4]
The molecule is an organic sodium salt that is the disodium salt of nitroprusside. It has a role as a nitric oxide donor and a vasodilator agent. It contains a nitroprusside.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N
The molecule is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-valine joined in sequence by peptide linkages; synthetic variant K9V of the yellow fever specific peptide epitope K9F.
SMILES: CC(C)C(=O)OCCC1=CC=CC=C1
The molecule is a carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. It has a role as a metabolite. It derives from a 2-phenylethanol and an isobutyric acid.
SMILES: C=C(C=O)[C@H]1C[C@@H]([C@@]2([C@H]1[C@H](OC2)O)O)OC(=O)/C=C\\C3=CC=C(C=C3)O
The molecule is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an aldehyde, a cinnamate ester, a cyclic ether, an iridoid monoterpenoid, an organic heterobicyclic compound, a secondary alcohol, a tertiary alcohol and a member of phenols. It derives from a cis-4-coumaric acid.
SMILES: CC/C=C/CC(CC)C=C
The molecule is an alkadiene that is 1,5-octadiene substituted by an ethyl group at position 3. It has a role as a metabolite.
SMILES: CCOC(=O)N1C=CN(C1=S)C
The molecule is a member of the class of imidazoles that is methimazole in which the nitrogen bearing a hydrogen is converted into its ethoxycarbonyl derivative. A prodrug for methimazol, carbimazole is used for the treatment of hyperthyroidism. It has a role as a prodrug and an antithyroid drug. It is a carbamate ester and a member of 1,3-dihydroimidazole-2-thiones.
SMILES: CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4
The molecule is a member of the class of oxazolidinones that is 1,3-oxazolidine-2,4-dione in which the hydrogen attached to the nitrogen is substituted by a phenylamino group and the hydrogens at position 5 are substituted by methyl and 4-phenoxyphenyl groups. It is an aromatic ether, a carbohydrazide and an oxazolidinone.
SMILES: COCCOCCOCCOCCO[Si](C)(C)C
The molecule is a polyether that is tetraethylene glycol in which the terminal hydroxy hydrogens are replaced by methyl and trimethylsilyl groups. It is a silyl ether and a polyether. It derives from a tetraethylene glycol.
SMILES: C1CNC(=O)[C@@H]1C[C@@H](C=O)NC(=O)[C@H](CC2=CC(=CC=C2)F)NC(=O)C3=CC4=CC=CC=C4N3
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 1H-indole-2-carboxylic acid with the primary amino group of 3-fluoro-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-phenylalaninamide. It is an inhibitor of SARS coronavirus main proteinase and inhibits SARS-CoV-2 replication in cell culture (EC50 = 0.72 muM). It has a role as an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a secondary carboxamide, a member of pyrrolidin-2-ones, an oligopeptide, an indolecarboxamide, an aldehyde and a member of monofluorobenzenes.
SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCC)O
The molecule is a cinchona alkaloid consisting of 10,11-dihydrocinchonan bearing hydroxy and ethoxy substituents at positions 9 and 6' respectively. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor. It is a cinchona alkaloid and an aromatic ether. It derives from a cinchonan.
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C(CC(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)O)C)C
The molecule is conjugate base of pyropheophorbide a arising from deprotonation of the carboxylic acid function. It is a conjugate base of a pyropheophorbide a.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O
The molecule is the cationic sphingoid resulting from the protonation of the amino group of sphingosine. It has a role as a human metabolite. It is a conjugate acid of a sphingosine. It is an enantiomer of a L-erythro-sphingosine(1+).
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC(=O)[O-])O)O
The molecule is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#24, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#24.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCCC)O
The molecule is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/22:0). It has a role as a mouse metabolite. It derives from a docosanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)C[NH3+])O)O)O)O
The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at position 6 of the galactose residue linked to O-4 of the reducing end glucosyl residue is replaced by an ammoniumyl group and the hydroxy group at the reducing-end anomeric centre is methylated. It contains an azaniumyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
SMILES: O=P(=O)OP(=O)=O
The molecule is a divalent inorganic anion obtained by removal of both protons from diphosphonic acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a diphosphonate(1-).
SMILES: COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O
The molecule is a cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has a role as an anticoagulant and a vitamin K antagonist. It is a beta-diketone and an aromatic ketone. It derives from a hydride of an indane.
SMILES: CC(=O)NCCC[NH2+]CCCC=O
The molecule is conjugate acid of N-(3-acetamidopropyl)-4-aminobutanal arising from deprotonation of the secondary amino function. It is a conjugate acid of a N-(3-acetamidopropyl)-4-aminobutanal.
SMILES: C(C[C@@H]([C@@H](C(=O)[O-])[NH3+])O)C[NH3+]
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-lysine: major species at pH 7.3. It is a conjugate acid of a (3S)-3-hydroxy-L-lysine.
SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)O)C)(C)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is oleanolic acid substituted by hydroxy groups at positions 2, 6 and 23. It has a role as an antifungal agent and a metabolite. It is a pentacyclic triterpenoid, a tetrol and a monocarboxylic acid. It derives from an oleanolic acid. It derives from a hydride of an oleanane.
SMILES: C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4
The molecule is a member of the class of phthalazines that is phthalazine in which the hydrogens at positions 1 and 4have been replaced by a p-chlorophenylamino group and a pyridin-4-ylmethyl group, respectively. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an angiogenesis inhibitor and a vascular endothelial growth factor receptor antagonist. It is a member of phthalazines, a member of pyridines, a member of monochlorobenzenes and a secondary amino compound.
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)NC(=O)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
The molecule is a pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)N
The molecule is a dipeptide formed from two L-phenylalanine residues. It has a role as a human blood serum metabolite and a Mycoplasma genitalium metabolite. It derives from a L-phenylalanine.
SMILES: CC(C)[C@@H]1CC[C@]2([C@@H](CC[C@]([C@@H]2[C@H]1O)(C)O)O)C
The molecule is a eudesmane sesquiterpenoid that is eudesmane carrying three hydroxy substituents at positions 1, 4 and 6. It has a role as a plant metabolite. It is a eudesmane sesquiterpenoid and a triol.
SMILES: CCCS
The molecule is an alkanethiol that is propane substituted by a thiol group at position 1. It has a role as a plant metabolite.
SMILES: CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C
The molecule is a sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has a role as a serotonergic agonist and a vasoconstrictor agent. It is a sulfonamide and a member of tryptamines. It derives from a N,N-dimethyltryptamine. It is a conjugate acid of a sumatriptan(1+).
SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)O)O
The molecule is a glucotriose consisting of an alpha-D-glucopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->4) and (1->6) glycosidic bonds. It derives from a beta-maltose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
SMILES: CC1=C(SC=N1)/C=C\\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\\OC)/C4=CSC(=N4)N)SC2)C(=O)O
The molecule is a broad spectrum, third-generation cephalosporin antibiotic with (Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. Generally administered as its orally absorbed pivaloyloxymethyl ester prodrug, it is used for the treatment of mild to moderate infections caused by susceptible strains of microorganisms in acute bacterial exacerbation of chronic bronchitis, community-acquired pneumonia, pharyngitis/tonsillitis, and uncomplicated skin and skin-structure infections. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)NC(=O)C)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)CO)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)NC(=O)C)O)CO)O)O)CO)O)O
The molecule is an amino octasaccharide in which an N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl disaccharide chain and a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl chain are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is a glucosamine oligosaccharide and an amino octasaccharide.
SMILES: COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C\\C5=CC=C(C=C5)O)O)O)O)O)O)O
The molecule is an anthocyanin cation that is peonidin substituted at position 3 by a 6-O-(cis-4 coumaryl)-beta-D-glucosyl residue. It has a role as a metabolite. It is a beta-D-glucoside, an anthocyanin cation, a cinnamate ester, an aromatic ether and a polyphenol. It derives from a cis-4-coumaric acid and a peonidin.
SMILES: C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O
The molecule is a quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a delta-lactone, a cyclic ether, an enoate ester, an organic heteropentacyclic compound, a pentacyclic triterpenoid, a quassinoid, a triol, an enol and a methyl ester.
SMILES: C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-]
The molecule is the alkene resulting from the formal Wittig olefination of benzophenone and 1,1-dimethyl-4-bromopiperidinium methylsulfate. A quaternary ammonium anticholinergic, it binds muscarinic acetycholine receptors and thereby decreases secretory excretion of stomach acids, saliva and sweat, It is used topically in the treatment of hyperhidorsis (excessive sweating). It has a role as a muscarinic antagonist, a parasympatholytic and a bronchodilator agent. It is a quaternary ammonium salt and a member of piperidines.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#25-CoA; major species at pH 7.3. It is a conjugate base of an oscr#25-CoA.
SMILES: CC(C)CCCC/C=C\\CCOS(=O)(=O)O
The molecule is a sulfuric ester obtained by the formal condensation of (3Z)-9-methyldec-3-en-1-ol with sulfuric acid. It has a role as a Daphnia pulex metabolite and a kairomone. It is an organic sulfate and a sulfuric ester. It is a conjugate acid of a (3Z)-9-methyldec-3-en-1-yl sulfate.
SMILES: C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)O)OP(=O)(O)O
The molecule is an organic heterotricyclic compound consisting of a pyran ring fused to a pteridine ring system. It is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
SMILES: C1=CC=C(C(=C1)C(=O)O)F
The molecule is a 2-halobenzoic acid that is benzoic acid carrying a fluoro substituent at position 2. It is a fluorobenzoic acid and a 2-halobenzoic acid. It is a conjugate acid of a 2-fluorobenzoate.
SMILES: C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CN=CN3
The molecule is a homodetic cyclic peptide resulting from the formal condensation of both the amino and acid groups of L-histidine with the acid and amino groups of L-proline. It is a metabolite of thyrotropin-releasing hormone (TRH). It has a role as a human blood serum metabolite, a dopamine uptake inhibitor and an anti-inflammatory agent. It is a homodetic cyclic peptide, a dipeptide, a pyrrolopyrazine and a member of imidazoles. It derives from a L-histidine and a L-proline.
SMILES: CN\\1C2=CC=CC=C2O/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]
The molecule is an unsymmetrical C1 cyanine dye having 1,3-benzoxazol-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt, a cyanine dye and a quaternary ammonium salt. It contains a Yo-Pro-1(2+).
SMILES: C=C[C@H]([C@H]1[C@@H](O1)/C=C/[C@H]2[C@@H](O2)[C@@H](CO)O)O
The molecule is a polyketide that is depudecin with a methyl hydrogen substituted with a hydroxy group. It has a role as a metabolite. It is a polyketide and an epoxide. It derives from a depudecin.
SMILES: C[C@H]1[C@H]2C(=O)C[C@]3([C@@](O2)([C@H]([C@H](O3)C)C(=O)OC)O[C@@H]1[C@H](C)/C=C(\\C)/C=C/C(=C\\4/C(=O)CNC4=O)/[O-])C
The molecule is an organic anion resulting from the deprotonation of the enol moiety of nocamycin I. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a nocamycin I.
SMILES: CCCCC(C(=O)[O-])O
The molecule is a hydroxy fatty acid anion which is obtained by deprotonation of the carboxy group of 2-hydroxyhexanoic acid. It has a role as an animal metabolite. It is a 2-hydroxy fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 2-hydroxyhexanoic acid.
SMILES: C[C@H]1C[NH+]([C@@H]2CC3=C(NC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C(C)(C)C=C)C
The molecule is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine C.
SMILES: [Be]
The molecule is alkaline earth metal atom with atomic number 4. It has a role as a carcinogenic agent, an adjuvant and an epitope. It is an alkaline earth metal atom and a metal allergen.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)NC(=O)C4=CC=CC=C4
The molecule is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the amino group of 2-aminonaphthalene. It has a role as a chromogenic compound. It is a N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide and a L-phenylalanine derivative. It is an enantiomer of a N-benzoyl-D-phenylalanine 2-naphthylamide.
SMILES: COC1=CC=CC(=C1N)C2=CC(=O)C3=CC=CC=C3O2
The molecule is a member of the class of monomethoxyflavones that is 3'-methoxyflavone bearing an additional amino substituent at position 2' It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a monomethoxyflavone and an aromatic amine.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H](C[C@@](C[C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(C(=O)OC)O)O)O
The molecule is an alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 3 and 4 of methylquinate with two molecules of trans-caffeic acid respectively. It has a role as a plant metabolite. It is an alkyl caffeate ester, a quinic acid and a methyl ester. It derives from a trans-caffeic acid and a (-)-quinic acid.
SMILES: CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)C(C)(C)C=C)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 2, 3, 6 and 8, an isoprenyl group at position 1 and a 2-methylbut-3-en-2-yl group at position 5. It is isolated from the root barks of Cudrania tricuspidata and exhibits cytotoxicity towards human cancer cell lines. It has a role as a metabolite, an antineoplastic agent, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an anti-inflammatory agent. It is a member of xanthones and a polyphenol.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC/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
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
SMILES: C1[C@H]([C@@H]([C@H](C1=O)C/C=C\\CCCC(=O)O)/C=C/[C@H](CCC2=CC=CC=C2)O)O
The molecule is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound.
SMILES: CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(O)O
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-).
SMILES: C(CC(C(=O)O)N)C(CN)O
The molecule is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.
SMILES: C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
The molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.
SMILES: CSCC[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N
The molecule is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
SMILES: CO[C@H](CO)[C@@H]1[C@@H]([C@@H](C[C@@](O1)(C(=O)O)OCC=C)O)O
The molecule is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate.
SMILES: C1=CC(=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 trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid.
SMILES: CCCCCC(C=C)O
The molecule is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene.