jablonkagroup/chebi_20 huggingface dataset:
SMILES: CSO
The molecule is an S-alkylsulfenic acid in which the alkyl group is specified as methyl. It is a one-carbon compound and a S-alkylsulfenic acid.
SMILES: COC1=C(C(=O)C2=CC=CC=C2C1=O)OC
The molecule is a naphthoquinone that is 1,4-naphthoquinone bearing two methoxy substituents at positions 2 and 3. Redox-cycling agent that induces intracellular superoxide anion formation and, depending on the concentration, induces cell proliferation, apoptosis or necrosis. Used to study the role of ROS in cell toxicity, apoptosis, and necrosis. It derives from a 1,4-naphthoquinone.
SMILES: CCCCCC1=C(NC(=C1)/C=C\\2/C(=CC(=N2)C3=CC=CN3)OC)C
The molecule is a member of the class of tripyrroles that is a red-coloured pigment with antibiotic properties produced by Serratia marcescens. It has a role as an antimicrobial agent, a biological pigment, a bacterial metabolite, an apoptosis inducer and an antineoplastic agent. It is a tripyrrole, an aromatic ether and a ring assembly.
SMILES: C1=CC(=CC=C1SC[C@@H](C(=O)[O-])[NH3+])Br
The molecule is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of S-(4-bromophenyl)-L-cysteine; major species at pH 7.3. It is a tautomer of a S-(4-bromophenyl)-L-cysteine.
SMILES: CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)O)O)C
The molecule is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a prenyl group at position 6. It has been isolated from Ficus mucuso. It has a role as a plant metabolite and an antifungal agent. It derives from an isoflavone.
SMILES: C1=CC=C(C(=C1)C(=O)O)NC=O
The molecule is an amidobenzoic acid consisting of anthranilic acid carrying an N-formyl group. It derives from an anthranilic acid. It is a conjugate acid of a N-formylanthranilate.
SMILES: C#CC[C@@H](C(=O)O)N
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens has been replaced by an ethynyl group. It causes the irreversible inactivation of gamma-cystathionase (also known as cystathionine gamma-lyase) and is used as an affinity labeling reagent for gamma-cystathionase and other enzymes. It has a role as an EC 1.4.3.2 (L-amino-acid oxidase) inhibitor, an EC 2.6.1.2 (alanine transaminase) inhibitor and an EC 2.5.1.48 (cystathionine gamma-synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid and a terminal acetylenic compound. It is a tautomer of a L-propargylglycine zwitterion.
SMILES: CCN1/C(=C/C=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41
The molecule is a cationic C3 cyanine dye having quinolin-2-yl units at each end. It has a role as a fluorochrome. It is a cyanine dye and a quinolinium ion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 36:3 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine 36:3 and a gamma-linolenic acid. It derives from an octadecanoic acid.
SMILES: CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N
The molecule is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-Ala-Phe-Phe-Lys-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the histidyl residue at position 88 replaced by alanyl [MBP83-99(A(88))]. It has a role as an epitope.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O
The molecule is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranosyl residue and a 2-acetamido-2-deoxy-beta-D-galactopyranosyl residue joined by a (1->4) glycosidic bond. It is an amino disaccharide and a member of acetamides.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O
The molecule is an N-acyl-D-glucosamine 6-phosphate that is the N-acetyl derivative of D-glucosamine 6-phosphate. It is a component of the aminosugar metabolism. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite, a human metabolite and a mouse metabolite. It derives from a D-glucosamine. It is a conjugate acid of a N-acetyl-D-glucosamine 6-phosphate(2-).
SMILES: CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=C(N2)C=C(C=C5)OC)C
The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi. A potent and specific inhibitor of the breast cancer resistance protein multidrug transporter. It has a role as a mycotoxin and a breast cancer resistance protein inhibitor. It is an indole alkaloid, an organic heteropentacyclic compound and an aromatic ether.
SMILES: C1=C([C@H]([C@@H]([C@H]([C@H]1OP(=O)(O)O)O)O)O)CO
The molecule is a cyclitol phosphate that is valienol carrying a sigle monophosphate group at position 1. It is a conjugate acid of a valienol 1-phosphate(2-).
SMILES: COC1=CC(=CC(=C1O)O)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
The molecule is an anthocyanin cation that is petunidin substituted at position 3 by a 6-O-(trans-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, a polyphenol and an aromatic ether. It derives from a trans-4-coumaric acid and a petunidin.
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 member of the class of 5beta-cholanic acids that is (5beta)-cholan-24-oic acid substituted by alpha-hydroxy groups at positions 3 and 6. It has a role as a human metabolite and a mouse metabolite. It is a bile acid, a member of 5beta-cholanic acids, a 6alpha,20xi-murideoxycholic acid and a C24-steroid. It derives from a cholic acid. It is a conjugate acid of a hyodeoxycholate.
SMILES: CN(C1=CC=C(C2=NON=C12)[N+](=O)[O-])[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCCC(=O)O
The molecule is a tripeptide comprising in sequence alpha-aspartyl, lysyl residue and beta-alanyl residues, to the nitrogen of the aspartyl residue of which are linked both a methyl group and a 7-nitro-2,1,3-benzoxadiazol-4-yl moiety. It has a role as a peptide probe.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCCN)N
The molecule is an L-lysine derivative that is the amide obtained by formal condensation of the carboxy group of L-lysine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-lysine derivative.
SMILES: C(=N)=O
The molecule is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.
SMILES: CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H]([C@H]([C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)OC(=O)C)C)(C)CCC(=C)C=C
The molecule is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, an acetate ester, a butyrate ester, a cyclic ether, a secondary alcohol and an organic heterotricyclic compound.
SMILES: CCCCCCCCCCCCCCCCCC(=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-oxoacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoicosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 3-oxoicosanoic acid. It is a conjugate acid of a 3-oxoicosanoyl-CoA(4-).
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](OC2O)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O
The molecule is an L-Fucp-(1->2)-[D-Galp-(1->3)]-D-Galp in which the both the L-fucosyl group at position 2 and the D-galactosyl groups at position 3 have alpha- configuration.
SMILES: [H+].C(CC(=O)[O-])C(C(C(=O)[O-])O)C(=O)[O-]
The molecule is a tricarboxylic acid dianion. It is a conjugate base of a homoisocitrate(1-). It is a conjugate acid of a homoisocitrate(3-).
SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
The molecule is a phosphonic ester that is dimethyl phosphonate in which the hydrogen atom attched to the phosphorous is substituted by a 2,2,2-trichloro-1-hydroxyethyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an anthelminthic drug and an insecticide. It is an organic phosphonate, a phosphonic ester and an organochlorine compound.
SMILES: C(C(C(=O)O)O)O
The molecule is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It derives from a propionic acid. It is a conjugate acid of a glycerate.
SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
The molecule is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It derives from a dimethylcarbamic acid.
SMILES: C[C@H]1/C=C/[C@H]([C@H](CCCC[C@H](OC(=O)[C@H]([C@@]2([C@@H]([C@H]([C@@H]([C@H]1O2)C)O)OC)O)C)C3=CC=CC=C3)OC)OC
The molecule is a macrolide and an agent highly effective against plant-pathogenic fungi. It was extensively researched for agricultural use until it was discovered to be a teratogen. It has a role as a bacterial metabolite, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor and a teratogenic agent. It is a macrolide, an ether, a cyclic hemiketal and an olefinic compound.
SMILES: C[N+](C)(C)CC(=O)O
The molecule is a quaternary ammonium ion in which the substituents on nitrogen are methyl (three) and carboxymethyl. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine betaine.
SMILES: CC1=CC(=C(C=C1O)NC2=NC=NC3=C2C=CC(=C3)OCC4=CC=CC=C4)F
The molecule is a member of the class of quinazolines carrying 2-fluoro-4-methyl-5-hydroxyanilino and benzyloxy substituents at positions 4 and 7 respectively. It has a role as a vascular endothelial growth factor receptor antagonist. It is a benzyl ether, an aromatic ether, a member of quinazolines, a secondary amino compound, a substituted aniline, a halophenol, a member of monofluorobenzenes, an organic cation and a fluorophenol. It is a conjugate base of a ZM 323881(1+).
SMILES: CN(C)CCC1=C2C(=C(C(=C1SC)OC)OC)SC3=C(C(=C(C(=C3S2)OC)OC)SC)CCN(C)C
The molecule is a member of the class of thianthrenes that is thianthrene substituted by methoxy groups at positions 3, 4, 8 and 9, methylsulfanyl groups at positions 2 and 7 and 2-(dimethylamino)ethyl groups at positions 1 and 6. Isolated from the ascidian Lissoclinum badium, it exhibits cytotoxicity against human cancer cells. It has a role as a marine metabolite, an animal metabolite and an antineoplastic agent. It is a member of thianthrenes, an aryl sulfide, a tertiary amino compound and an aromatic ether.
SMILES: COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)CCCO)CO)O
The molecule is a neolignan that consists of a 2,3-dihydro-1,4-benzodioxine ring substituted by a hydroxymethyl group at position 3, a 3-hydroxypropyl group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a neolignan, a triol, an oxacycle and a member of guaiacols.
SMILES: CC1=NC(=CC=C1)C#CC2=CC=CC=C2
The molecule is a methylpyridine that coinsists of 2-methylp[yridine bearing an additional phenylethynyl group at position 6. Potent and highly selective non-competitive antagonist at the mGlu5 receptor subtype (IC50 = 36 nM) and a positive allosteric modulator at mGlu4 receptors. Centrally active following systemic administration in vivo. Reverses mechanical hyperalgesia in the inflamed rat hind paw. It has a role as a metabotropic glutamate receptor antagonist and an anxiolytic drug. It is a member of methylpyridines and an acetylenic compound. It is a conjugate base of a 2-methyl-6-(phenylethynyl)pyridinium(1+). It derives from a hydride of an acetylene.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)O)C(=O)O)N)O
The molecule is a tripeptide composed of L-threonine, L-tryptophan, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-tryptophan and a L-aspartic acid.
SMILES: C[C@@H]1[C@H]([C@H](C(=C(C1=O)OC)OC)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C
The molecule is an enone that is cyclohex-2-en-1-one substituted by a hydroxy group at position 4, methoxy groups at positions 2 and 3, a methyl group at position 6 and a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group at position 5 (the 4R,5R,6R stereoisomer). It is isolated from the solid-state fermented mycelium of the fungus Antrodia camphorata and has been found to exhibit potent cytotoxicity against a number of human cancer cell lines. However, a synthesis-enabled biological re-examination published in 2016, revealed minimal in vitro and in vivo antitumour activity in preclinical models. It has a role as an antineoplastic agent and a fungal metabolite. It is an enone, a secondary alcohol and an enol ether.
SMILES: C(C(C(C(=O)O)O)C(=O)O)[P+](=O)O
The molecule is a 2-hydroxydicarboxylic acid that is 2-hydroxy-3-methylbutanedioic acid in which one of the methyl hydrogens is replaced by a phosphino group It has a role as a bacterial metabolite. It is a 2-hydroxydicarboxylic acid and a member of phosphinic acids. It is a conjugate acid of a phosphinomethylisomalate(3-).
SMILES: C1=CC=C(C=C1)N=C=S
The molecule is an isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. It has a role as an allergen and a reagent.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[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[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O
The molecule is a branched amino heptasaccharide consisting of a sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two N-acetyl-beta-D-glucosamine residues linked (1->4), (1->2), (1->6), (1->4) and (1->4), with an alpha-D-mannose linked (1->3) to the beta-D-mannose residue. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
SMILES: CCC=O
The molecule is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals.
SMILES: COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N
The molecule is a member of the class of pyrazolopyridines that is 1H-pyrazolo[3,4-b]pyridine which is substituted by a 2-fluorobenzyl and 4,6-diamino-5-[(methoxycarbonyl)amino]pyrimidin-2-yl groups at positions 1 and 3, respectively. It is an active metabolite of riociguat and a soluble guanylate cyclase stimulator developed by Bayer for the treatment of erectile dysfunction and heart failure. It has a role as a soluble guanylate cyclase activator, an antihypertensive agent, a drug metabolite and a vasodilator agent. It is a pyrazolopyridine, a member of monofluorobenzenes, a carbamate ester and an aminopyrimidine.
SMILES: CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C
The molecule is a derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. It is a vinca alkaloid, a methyl ester, a secondary alcohol and a tertiary alcohol. It derives from a vindoline. It is a conjugate base of an 11-O-demethyl-17-O-deacetylvindolinium(1+).
SMILES: C1=CC(=CN=C1)C(=O)CCC=O
The molecule is a member of the class of butanals that is succinic semialdehyde in which the hydroxy group of the carboxylic acid function is replaced by a pyridin-3-yl group. It is a member of butanals, a member of pyridines and an aromatic ketone.
SMILES: C/C(=C\\C1CCCC2=C1C3=C(O2)C=CC(=C3)O)/C=C(/C=C/C(=O)O)\\OC
The molecule is a monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has a role as a metabolite. It is an enol ether, a member of dibenzofurans, a member of phenols and an alpha,beta-unsaturated monocarboxylic acid.
SMILES: CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)NC(=O)/C=C/CN(C)C
The molecule is a quinoline compound having a cyano group at the 3-position, a 3-chloro-4-(2-pyridylmethoxy)anilino group at the 4-position, a 4-dimethylamino-trans-but-2-enoylamido group at the 6-position, and an ethoxy group at the 7-position. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines and a nitrile.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)O
The molecule is a very long-chain omega-6 fatty acid that is tetracosanoic acid having four double bonds located at positions 11, 14, 17 and 20 (the 11Z,14Z,17Z,20Z-isomer). It is an omega-6 fatty acid and a hexacosatetraenoic acid. It is a conjugate acid of an (11Z,14Z,17Z,20Z)-hexacosatetraenoate.
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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H](C=C(O6)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is a heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin hexasaccharide, an amino hexasaccharide and an oligosaccharide sulfate.
SMILES: C1=CC=C(C(=C1)C(=O)OCCO)O
The molecule is a benzoate ester obtained by the formal condensation of carboxy group of salicylic acid with one of the hydroxy groups of ethylene glycol It is a member of phenols, a primary alcohol and a member of salicylates. It derives from an ethylene glycol and a salicylic acid.
SMILES: CCCC=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 monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 2-methylhexenoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-), a 2,3-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 2-methylhexenoyl-CoA.
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]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](C[C@@](O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O[C@@]6(C[C@H]([C@H]([C@H](O6)[C@@H](CO)O)O)O)C(=O)O)O)[C@H](CO)O)O)O)CO)O)O
The molecule is a branched amino hexasaccharide consisting of a linear chain of a N-acetyl-alpha-D-glucosamine residue, two L-glycero-alpha-D-manno-heptose (Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (Kdo) residue in a (1->2), (->3), (1->5) sequence, to the Hep residue nearest to the Kdo is linked also (1->4) a beta-D-glucose residue, with the Kdo residue also carrying a further Kdo residue linked (2->4). Corresponds to a fragment of an inner core lipooligosaccharide epitope from Neisseria meningitidis. It is an amino hexasaccharide and a glucosamine oligosaccharide.
SMILES: CC1=C(C(CCC1)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)O)/C)/C
The molecule is a retinoid that consists of all-trans-retinoic acid bearing an hydroxy substituent at position 16. It is a retinoid and a hydroxy monocarboxylic acid. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-16-hydroxyretinoate.
SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC[C@H]5CO[C@](O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
The molecule is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as a P450 inhibitor, an EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor and a Hedgehog signaling pathway inhibitor. It is a member of triazoles, a dioxolane, a N-arylpiperazine, a dichlorobenzene, a cyclic ketal, a conazole antifungal drug, a triazole antifungal drug and an aromatic ether.
SMILES: CCCC(=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 short-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of butyric acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a coenzyme A and a butyric acid. It is a conjugate acid of a butyryl-CoA(4-).
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC(CO)O
The molecule is a fatty acid ester resulting from the formal condensation of the hydroxy group at position-1 of glycerol with the carboxy group of erucic acid. It has a role as a food emulsifier. It is a 1-monoglyceride and a fatty acid ester. It derives from a glycerol and an erucic acid.
SMILES: C1=CC=C2C(=C1)C(=CN2[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C[C@@H](C(=O)O)N
The molecule is a L-tryptophan derivative that is L-tryptophan in which the hydrogen attached to the indole nitrogen replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a monosaccharide derivative, a N-glycosyl compound, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It derives from a beta-D-glucose.
SMILES: CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C(=O)C=C2)C5=CC(=C(C=C5N3)OC)O)C(=O)OC
The molecule is an indole alkaloid that is jerantinine A substituted with an oxo group at position 13. Isolated from Tabernaemontana corymbosa, it exhibits cytotoxicity against human KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid ester, an aromatic ether, an indole alkaloid, a lactam, a member of phenols, an organic heteropentacyclic compound and a methyl ester. It derives from a jerantinine A.
SMILES: C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)/C=C(/CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)\\C)O
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.