jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC=C2C(=C1)C(=O)NC(C(=O)N2)C(=O)O
The molecule is an organic heterobicyclic compound that is 2,3,4,5-tetrahydro-1H-1,4-benzodiazepine which has been substituted by a carboxy group at position 3 and by oxo groups at positions 2 and 5. It is a 1,4-benzodiazepinone, a monocarboxylic acid, an organic heterobicyclic compound and a lactam.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O
The molecule is a C82 mycolic acid having a C56 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a mycolic acid and a hydroxy fatty acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-22-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}docosyl]hexacosanoate.
SMILES: CCCCCC(C)CCC=C
The molecule is an alkene that is dec-1-ene substituted by a methyl group at position 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
SMILES: C=C(C(=O)[O-])Cl
The molecule is a monocarboxylic acid anion that is the conjugate base of 2-chloroacrylic acid obtained by deprotonation of the carboxy group. It has a role as a nitric oxide synthase activator. It is a conjugate base of a 2-chloroacrylic acid.
SMILES: C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O
The molecule is a phenoxybenzoic acid in which the phenoxy group is meta to the carboxy group. It is a metabolite of pyrethroid insecticides. It has a role as a human xenobiotic metabolite and a marine xenobiotic metabolite.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
The molecule is an L-glutamine derivative resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-glutamine. It is a L-glutamine derivative and a N-(fatty acyl)-L-alpha-amino acid. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-glutaminate.
SMILES: CC1C23C4=C([C@@](C(=N4)CC5=C(C(=C([N-]5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]
The molecule is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-4; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-4.
SMILES: CCOS(=O)(=O)C
The molecule is a methanesulfonate ester resulting from the formal condensation of methanesulfonic acid with ethanol. It has a role as an alkylating agent, an antineoplastic agent, a carcinogenic agent, a genotoxin, a mutagen and a teratogenic agent.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxyhexacosanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyhexacosanoyl-CoA.
SMILES: CC1=C(C(=NN1C)C)C(=O)N(C2=CC(=C(C=C2)C(C(F)(F)F)(C(F)(F)F)OC)CC(C)C)C(=O)C(C)C
The molecule is a dicarboximide resulting from the formal condensation of the amino group of 4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-3-isobutylaniline with isobutyric acid and with 1,3,5-trimethylpyrazole-4-carboxylic acid. Developed by Nihon Nohyaku Co. Ltd. (Japan), it is a pro-acaricide, with its metabolite (the -NH form lacking the isubutanoyl group) exhibiting high activity on mitochondrial complex II. It has been reported to be very effective in controlling spider mites (Tetranychus, Oligonychus, and Panonychus species) during all life stages. It is a member of pyrazoles, a dicarboximide, an organofluorine acaricide and an ether.
SMILES: COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
The molecule is a trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has a role as a plant metabolite, an antineoplastic agent and an antiviral agent. It is a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
SMILES: CCCCC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])OO
The molecule is conjugate base of 15(S)-HPETE arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a conjugate base of a 15(S)-HPETE. It is an enantiomer of a 15(R)-HPETE(1-).
SMILES: C(CCCCCCCCCC(=O)O)CCCCCCCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is the 1,18-dicarboxy derivative of octadecane. It has a role as a metabolite. It is a conjugate acid of an icosanedioic acid anion. It derives from a hydride of an icosane.
SMILES: CC(=O)C[C@@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-].[K+]
The molecule is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It contains a (S)-warfarin(1-). It is an enantiomer of a (R)-warfarin potassium.
SMILES: CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of lactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a sesquiterpene lactone, an oxo monocarboxylic acid and a member of phenols. It derives from a lactucin, an oxalic acid and a 4-hydroxyphenylacetic acid.
SMILES: C1C(C=CC(C1SCC(C(=O)O)N)(CC(=O)O)O)O
The molecule is a cysteine derivative that is cysteine in which the thiol group is substituted by a [2-(carboxymethyl)-2,5-dihydroxycyclohex-3-en-1-yl]sulfanediyl group. Hawkinsinuria is an inherited disorder which is characterized by the inability to break down the amino acid tyrosine. This results in the finding of certain metabolites in the urine, such as hawkinsin. It has a role as a biomarker and a human urinary metabolite. It is a dicarboxylic acid, a cysteine derivative, a cycloalkene, a diol, a tertiary allylic alcohol and a secondary allylic alcohol.
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as docosanoyl and tetradecanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a docosanoic acid and a tetradecanoic acid.
SMILES: C1[C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-deoxy-D-ribose 5-monophosphate; major microspecies at pH 7.3. It is a conjugate base of a 2-deoxy-D-ribofuranose 5-phosphate.
SMILES: CC1=C/C(=C(\\C2=CC=C(C=C2)N)/C3=CC(=C(C=C3)N)C)/C=CC1=N.Cl
The molecule is a hydrochloride that is the monohydrochloride of 4-[(4-aminophenyl)(4-iminocyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline. One of the minor constituents of Basic fuchsin, together with pararosanilin, rosanilin and new fuchsin. It has a role as a histological dye and a fluorochrome. It contains a magenta II(1+).
SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O
The molecule is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of benzyl alcohol. It is a major metabolite of the plasticiser butyl benzyl phthalate (BBP). It has a role as a xenoestrogen and a xenobiotic metabolite. It derives from a benzyl alcohol.
SMILES: C1=C(C=C(C2=C1C(=O)C(=O)C(=C2O)C3=C(C4=C(C=C(C=C4O)O)C(=O)C3=O)O)O)O
The molecule is a ring assembly compound consisting of two flaviolin units joined by a 3,3'-linkage. It derives from a flaviolin. It is a conjugate acid of a 3,3'-biflaviolin 2,2'-diolate.
SMILES: C([C@H](C(=O)[O-])[NH3+])O
The molecule is a serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is an enantiomer of a L-serine zwitterion. It is a tautomer of a D-serine.
SMILES: CC/C=C\\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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5Z)-octadienoic acid It is a medium-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5Z)-octadienoyl-CoA(4-).
SMILES: C1=CC=C(C=C1)C/C(=N/OS(=O)(=O)[O-])/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
The molecule is an aralkylglucosinolate that is the conjugate base of glucotropeolin; major species at pH 7.3. It is a conjugate base of a glucotropeolin.
SMILES: [C-]#[N+][Se]
The molecule is a hydracid and a one-carbon compound. It is a conjugate acid of a carbidoselenidonitrate(1-). It is a tautomer of a (methylidyneammoniumyl)selanide.
SMILES: O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-]
The molecule is a hydrate that is the hexahydrate form of magnesium dichloride. It is a hydrate, a magnesium halide and an inorganic chloride. It contains a magnesium dichloride.
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)/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 having a side chain of 10 isoprenoid units. In the naturally occurring isomer, all isoprenyl double bonds are in the E- configuration. It has a role as a human metabolite and an antioxidant.
SMILES: C([C@H]([C@@H]([C@@H](C(=O)CO)O)O)O)OP(=O)(O)O
The molecule is a D-tagatose 6-phosphate that is in the open-chain keto-form. It derives from a keto-D-tagatose. It is a conjugate acid of a keto-D-tagatose 6-phosphate(2-). It is an enantiomer of a keto-L-tagatose 6-phosphate.
SMILES: CS(=O)C
The molecule is a 2-carbon sulfoxide in which the sulfur atom has two methyl substituents. It has a role as a polar aprotic solvent, a radical scavenger, a non-narcotic analgesic, an antidote, a MRI contrast agent, an Escherichia coli metabolite and an alkylating agent. It is a sulfoxide and a volatile organic compound.
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[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)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)NC(=O)C)O)O
The molecule is beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-D-GlcpNAc in which the configuration of the anomeric centre of the reducing-end N-acetylglucosamine residue is beta. It has a role as an epitope.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a phosphatidylcholine 34:4 in which teh acyl groups specified at positions 1 and 2 are tetradecanoyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a phosphatidylcholine 34:4 and a tetradecanoate ester. It derives from an arachidonic 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](CCCCCCCCCCCCCCC)O
The molecule is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is tetracosanoyl. It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COP(=O)(O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
The molecule is a UDP-amino sugar that is UDP-N-acetyl-D-glucosamine having an beta-D-galactose-1-phospho moiety attached at position 6. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-6-(D-galactose-1-phosphonato)-D-glucosamine(3-).
SMILES: CC(=O)NCCCC(C(=O)O)N
The molecule is an ornithine derivative in which one of the amino hydrogens on the side-chain of ornithine has been replaced by an acetyl group. It is a tautomer of a N(5)-acetylornithine zwitterion.
SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)O
The molecule is a hydroquinone that is propofol which is substituted by a hydroxy group at position 4. It is a metabolite of the short acting anaesthetic drug, propofol. It has a role as a drug metabolite. It derives from a propofol.
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]([C@H](O[C@@H]3O[C@H]4[C@@H]([C@H](OC([C@@H]4O)O[C@@H]5[C@@H]([C@H](O[C@@H](C5OP(=O)(O)O)[C@H](COC6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O)O)O[C@@H]7[C@@H]([C@H](O[C@@H]([C@H]7OP(=O)(O)OP(=O)(O)OCCN)[C@H](CO)O)O[C@@H]8[C@@H](C[C@@](O[C@@H]8[C@@H](CO)O)(C(=O)O)O)O)O)O)CO[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)CO)O)O)CO)O)O)CO)O)O
The molecule is a branched oligosaccharide derivative consisting of nine residues corresponding to the core region of Salmonella lipopolysaccharide molecules and used as a model compound in investigations on the conjugation of the O-antigen to the CRM197 carrier protein. (It should be noted that the site and degree of phosphorylation of the Hep(III) residue are uncertain, while for the PPEtN group the percentage substitution can vary according to the strain of origin and the growth conditions.)
SMILES: COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC(=C3)[C@@H]4CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O
The molecule is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.
SMILES: C1=C(NC=N1)CC(=O)COP(=O)(O)O
The molecule is an oxoalkyl phosphate and a member of imidazoles. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 3-(imidazol-4-yl)-2-oxopropyl phosphate(2-).
SMILES: CC(C)[C@H](C(=O)[O-])N
The molecule is the D-enantiomer of valinate. It has a role as a plant metabolite. It is a conjugate base of a D-valine. It is an enantiomer of a L-valinate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)[C@H](CO)[NH3+]
The molecule is a cationic sphingoid that is the conjugate acid of C20 3-dehydrosphinganine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 3-dehydrosphinganine.
SMILES: C(CC(=O)N)[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(=O)O)N
The molecule is a tripeptide composed of L-aspartic acid, L-glutamine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-glutamine and a L-serine.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)CO)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)O)O)CO)O)O
The molecule is a branched amino heptasaccharide consisting of a chain of four alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. It has a role as an epitope. It is an amino heptasaccharide and a galactosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a straight-chain saturated fatty acid that is octacosane in which one of the terminal methyl groups has been oxidised to the corresponding carboxy group. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and an ultra-long-chain fatty acid. It is a conjugate acid of an octacosanoate.
SMILES: CN1C(=O)C2(N(C(=O)C1(SS2)CC3=CN(C4=CC=CC=C43)C56CC78C(=O)N(C(C(=O)N7C5NC9=CC=CC=C69)(SS8)CO)C)C)CO
The molecule is an organic heteropentacyclic compound of the class of epipolythiodioxopiperazine. Isolated from Chaetomium globosum and Farrowia seminuda, it exhibits immunosuppressive activity. It has a role as an immunosuppressive agent and a Chaetomium metabolite. It is a member of indoles, an organic disulfide and an organic heteropentacyclic compound.
SMILES: CCCCCCCCCCCCCCC/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 an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and an octadecenoyl-CoA. It derives from a trans-octadec-2-enoic acid. It is a conjugate acid of a trans-2-octadecenoyl-CoA(4-).
SMILES: CC1=C(C(=CC2=CC3=C(C(=C12)[O-])C(=O)C4=C(C3)C=C(C=C4O)O)O)C(=O)O
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F1, obtained by deprotonation of the carboxy group. It is a conjugate base of a tetracenomycin F1.
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)[O-]
The molecule is a fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-icosanoyltaurine; major species at pH 7.3. It is a conjugate base of a N-icosanoyltaurine.
SMILES: CC(C)CCCCCCCCC/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 methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-isopentadec-2-enoic acid. It is a methyl-branched fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of an (E)-isopentadec-2-enoyl-CoA(4-).
SMILES: CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying an additional hydroxy group at position 20 with S-configuration. It has a role as a human metabolite. It is a hydroxycalciol, a diol and a member of D3 vitamins.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 11-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of an 11-epi-prostaglandin F2alpha.
SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)NCCO)OO2)O
The molecule is an N-acylethanolamine compound formed by a condensation of prostaglandin H2 and ethanolamine. It is a N-acylethanolamine and a prostaglandins H. It derives from a prostaglandin H2.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)O)O)O)O)O
The molecule is a glycosylglucose consisting of beta-L-fucopyranose and alpha-D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and an alpha-D-glucose.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)/C(=C/[C@@H](C)C[C@@H](C)C[C@@H](C)CCCCCCCCCCCCCCCC)/C
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with tetracosanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
SMILES: CC(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)O
The molecule is a fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxyisovaleryl-CoA; major species at pH 7.3. It is a fatty acyl-CoA(4-) and a 2-hydroxy-3-methylacyl-CoA(4-). It derives from an isovaleryl-CoA(4-). It is a conjugate base of a 2-hydroxyisovaleryl-CoA.
SMILES: CCCCC/C=C\\C[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\CCCC(=O)[O-]
The molecule is an 11,12-EET(1-) that is the conjugate base of (11S,12R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11S,12R)-EET. It is an enantiomer of an (11R,12S)-EET(1-).
SMILES: CC1([C@H]2CC[C@@]1(C(=O)C2)CS(=O)(=O)O)C
The molecule is the R enantiomer of camphorsulfonic acid. It is a conjugate acid of a (R)-camphorsulfonate. It is an enantiomer of a (S)-camphorsulfonic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O
The molecule is a glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from a beta-D-glucose and a beta-L-fucose.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(C)(CC/C=C(/C)\\CCC=C(C)C)C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)O)O)O)O)O
The molecule is a tetrasaccharide derivative of nerolidol isolated from Eriobotrya japonica, and has been shown to exhibit hypoglycemic activity. It has a role as a metabolite and a hypoglycemic agent. It is a farnesane sesquiterpenoid and a tetrasaccharide derivative. It derives from a nerolidol.
SMILES: CC(C)[C@@H](CC[C@@](C)([C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C)O)O
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) carrying additional hydroxy groups at positions 20 (with S-configuration) and 24 (with R-configuration). It has a role as a human metabolite. It is a hydroxycalciol, a triol and a member of D3 vitamins.
SMILES: CC(=O)NCCCC[C@@H](C(=O)[O-])[NH3+]
The molecule is an amino acid zwitterion obtained via transfer of a proton from the carboxy to the amino group of N(6)-acetyl-L-lysine; major species at pH 7.3. It is a tautomer of a N(6)-acetyl-L-lysine.
SMILES: CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3
The molecule is a member of the class of isoxazoles that is 1,2-oxazole substituted by a 2-(methanesulfonyl)-4-(trifluoromethyl)benzoyl group and a cyclopropyl group at positions 4 and 5, respectively. It is a 4-hydroxyphenylpyruvate dioxygenase inhibitor which is used as a herbicide for weed control in maize and sugarcane. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, a proherbicide and an agrochemical. It is a member of cyclopropanes, a member of isoxazoles, an aromatic ketone, a member of (trifluoromethyl)benzenes and a sulfone.
SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has a role as a metabolite.
SMILES: C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'S)-hydroxy group of procyanidin B3. It has a role as a metabolite. It is a gallate ester, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B3.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid.
SMILES: C/C=C\\CC1=C([C@H](CC1=O)O)C
The molecule is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid.