jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)OC[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[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O
The molecule is a branched amino oligosaccharide that is a heptadecasaccharide derivative comprising a linear trisaccharide of alpha-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl branched nonasaccharide unit [linked (1->6)], and a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear pentasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)CC(=O)C1=C(C=C2CC3=C(C(=CC=C3)O)C(=O)C2=C1O)CC(=O)[O-]
The molecule is an oxo monocarboxylic acid anion that is the conjugate base of 12-deoxynogalonic acid, obtained by deprotonation of the carboxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 12-deoxynogalonic acid.
SMILES: C=C(C(=O)O)OP(=O)(O)O
The molecule is a monocarboxylic acid that is acrylic acid substituted by a phosphonooxy group at position 2. It is a metabolic intermediate in pathways like glycolysis and gluconeogenesis. It has a role as a fundamental metabolite. It is a monocarboxylic acid and a carboxyalkyl phosphate. It derives from an acrylic acid. It is a conjugate acid of a phosphonatoenolpyruvate and a phosphoenolpyruvate.
SMILES: CCCCCCCCCCCC(=O)OCCC(C)C
The molecule is a fatty acid ester obtained by the formal condensation of dodecanoic acid with 3-methylbutan-1-ol. It has a role as a metabolite. It derives from an isoamylol.
SMILES: C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=N)N
The molecule is a 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. It derives from a 7-formamidino-7-deazaguanine.
SMILES: CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F
The molecule is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.
SMILES: C[C@@]1([C@H]2CC3[C@@H](C(=O)C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)(C(=O)N)O)N(C)C)O
The molecule is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference It is an organic molecular entity and a (1S,10aS)-3-(CONH2)-1-(Me2N)-3,3a,4,6-(HO)4-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracene.
SMILES: C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3
The molecule is a pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. It is a member of pyridines and a pyrimidinecarboxamide.
SMILES: CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C
The molecule is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a nitrile, a thiocarbonyl compound, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\\CCCCCC
The molecule is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
SMILES: CC/C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-3-hexenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-hexenoyl-CoA.
SMILES: C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)C)(C)C)O)C
The molecule is a pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC4(CCCCC4)O)O
The molecule is a 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. It derives from a (1-hydroxycyclohexyl)acetic acid and a coenzyme A. It is a conjugate acid of a (1-hydroxycyclohexyl)acetyl-CoA(4-).
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCC2=CC=C(C=C2)C3=CC=CC=C3)O)O
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 6-([1,1'-biphenyl]-4-yl)hexanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O
The molecule is a branched heptasaccharide derivative consisting of two repeating units of beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc (joined by a (1->3)-linkage) with an alpha-L-fucosyl residue attached at the 2-position of the galactose residue at the non-reducing end. It is a glucosamine oligosaccharide and a heptasaccharide derivative.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O
The molecule is a C20 phytoceramide in which the ceramide N-acyl group is specified as octacosanoyl. It is a C20 phytoceramide and a N-(ultra-long-chain-acyl)-sphingoid base.
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]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)N)O)O)O
The molecule is a heparan sulfate having an alpha-D-glucosaminyl residue at the non-reducing end. The heparan sulfate part consists of a variably sulfated repeating disaccharide unit. It has a role as a mouse metabolite. It is a member of heparan sulfates and a heparan alpha-D-glucosaminide. It is a conjugate acid of a heparan sulfate alpha-D-glucosaminide polyanion.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)([O-])[O-])O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1-phosphatidyl-1D-myo-inositol 4-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol 4-phosphate.
SMILES: C[C@@H]1[C@@H]2C3=C([C@H](O1)C)C(=C4C(=O)C[C@]5(C6=C7C8=C([C@H](O[C@@H]([C@H]8O5)C)C)C(=C9C7=C(C3=C46)[C@@](O2)(CC9=O)O)[O-])O)O
The molecule is a phenolate anion obtained by deprotonation of one of the two phenolic hydroxy groups of xanthoaphin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a xanthoaphin.
SMILES: CC(=C)[C@H](CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4' , a methoxy group at position 5 and a (2S)-5-hydroxy-5-methyl-2-(prop-1-en-2-yl)hexyl group at position 8 respectively. It has a role as an anti-inflammatory agent, an antioxidant and a plant metabolite. It is a trihydroxyflavanone, a monomethoxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
SMILES: C[C@H](CCCC(C)CCCC(C)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 multi-methyl-branched fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of (2R)-pristanoyl-CoA; major species at pH 7.3 It is a conjugate base of a (2R)-pristanoyl-CoA.
SMILES: C[C@@H]1C[C@@H](C[C@@H]([C@]12CC[C@H](C2)C(=C)C)C=O)O
The molecule is a vetispirane sesquiterpenoid that consists of (2R,5S,6S,8S,10R)-8-hydroxy-10-methyl-2-(prop-1-en-2-yl)spiro[4.5]decane bearing a formyl substituent at position 6. It has a role as an antifungal agent and a phytoalexin.
SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\\C)C)O)OC
The molecule is a 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has a role as a Hsp90 inhibitor. It is a secondary amino compound, a tertiary amino compound, an ansamycin, a member of 1,4-benzoquinones and a carbamate ester. It derives from a geldanamycin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)OP(=O)(O)OP(=O)(O)OC/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)NC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](CO)O)O)O
The molecule is a polyprenyl glycosyl phosphate consisting of beta-D-galactofuranosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-N-acetyl-alpha-D-glucosamine attached at the 1-position to trans,octacis-decaprenyl phosphate. It is a conjugate acid of a beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol(2-).
SMILES: C1C2CC3CC1CC(C2)(C3)N
The molecule is a member of the class of adamantanes that is used as an antiviral and antiparkinson drug. It has a role as an antiviral drug, an antiparkinson drug, a dopaminergic agent, an analgesic, a NMDA receptor antagonist and a non-narcotic analgesic. It is a primary aliphatic amine and a member of adamantanes. It is a conjugate base of an adamantan-1-aminium. It derives from a hydride of an adamantane.
SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl
The molecule is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It derives from a 17beta-estradiol.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OP(=O)([O-])OP(=O)([O-])OC/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)CO)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol. It is a conjugate base of an alpha-D-mannosyl-(1->4)-alpha-L-rhamnosyl-(1->3)-beta-D-galactosyl-1-diphosphodecaprenol.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@H](C(=O)[O-])O
The molecule is an N-acyl-(2S)-hydroxyglycinate that is the conjugate base of N-(9Z-octadecenoyl)-(2S)-hydroxyglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-(9Z-octadecenoyl)-(2S)-hydroxyglycine.
SMILES: CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
The molecule is a member of the class of acetophenones that is acetophenone substituted at the para-position by a nitro group. It is a C-nitro compound and a member of acetophenones.
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'R)-hydroxy group of procyanidin B2. It has a role as a metabolite and an antioxidant. It is a proanthocyanidin, a gallate ester, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
SMILES: C1=CC(=O)OC1CC(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-oxo-2,5-dihydro-2-furylacetic acid.
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C
The molecule is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
SMILES: C[C@H](CC1=CC(=C(C(=C1)OC)O)OC)[C@H](CC2=CC(=C(C=C2)O)OC)COC(=O)C
The molecule is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and an acetate ester.
SMILES: C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O
The molecule is a trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively.
SMILES: CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)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-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has a role as an epitope.
SMILES: CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=C(C(=[N+](C)CC)C=C4O2)C
The molecule is a cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
SMILES: C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]
The molecule is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.
SMILES: CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]
The molecule is a fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic bromide salt and an organic heteroheptacyclic compound. It contains a X-rhod-1(1+). It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
SMILES: [C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O
The molecule is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C
The molecule is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
SMILES: CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O
The molecule is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).
SMILES: CCCCCCCCCCCCN1CC(OC(C1)C)C
The molecule is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-mannose.
SMILES: C(CS(=O)[O-])[NH3+]
The molecule is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-]
The molecule is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.
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 a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of a trans-2-octadecenoyl-CoA.
SMILES: C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)O)N)O)O)/CCO
The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a homoallylic alcohol, a hydroxamic acid, a member of 2,5-diketopiperazines, a carboxylic ester, a primary alcohol and a primary amino compound. It is a conjugate acid of a desferricoprogen B(3-).
SMILES: [C-]#[NH+]
The molecule is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.
SMILES: CC1=CC2=CC(=CC(=C2C(=N1)C)O)O
The molecule is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups.
SMILES: CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45
The molecule is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
SMILES: C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It derives from a pyruvic acid and a 2,6-dibromophenol.
SMILES: OS(=O)(=S)[O-].OS(=O)(=S)[O-].[Na+].[Na+].[Na+].[Au]
The molecule is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has a role as an allergen. It contains an aurothiosulfate(3-).
SMILES: C(C(C(=O)[O-])N)C(=O)N
The molecule is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is a conjugate base of an asparagine.
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[C@@]5(C[C@@H]([C@H]([C@@H](O5)[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)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.
SMILES: COC1=CC=CC=C1N\\2CCS/C2=C(/C#N)\\SC3=C(C=CC(=C3)C(F)(F)F)F
The molecule is a member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines. It has a role as an antifungal agrochemical. It is a nitrile, a member of thiazolidines, an aromatic ether, an aryl sulfide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
SMILES: C(C(C(=O)O)N)P(=O)(O)O
The molecule is a non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has a role as a metabotropic glutamate receptor antagonist and a human metabolite. It is a non-proteinogenic alpha-amino acid, a member of phosphonic acids and an alanine derivative.
SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2=C([C@@H]3CC[C@@H](C3)C2=O)SC4=CC=CC=C4)Cl
The molecule is a 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1S,5R) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is an enantiomer of a (1R,5S)-benzobicyclon.