anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is an S-substituted glutathione(1-) obtained by deprotonation of the the two carboxy groups and protonation of the glutamyl amino group of (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate. Major microspecies at pH 7.3. It is a conjugate base of an (E)-1-(glutathion-S-yl)-2-(indol-3-yl)acetohydroximate.
The molecule C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C C(CCCCCCCCCCCC(CC(CCCC)=O)=O)C is A beta-diketone that is icosane in which the methylene hydrogens at positions 5 and 7 have been replaced by oxo groups. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as beta-diketone .
The molecule CCCCCCCCCCCCC/C=C/[C@H]([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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)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)O)O)NC(=O)CCCCCCC)O is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octanoyl. A synthetic modification of the natural ganglioside GM2.
The molecule CC1=CN=C(C(=C1OC)C)C[S@](=O)C2=NC3=C([N-]2)C=CC(=C3)OC is an organic anion resulting from the deprotonation of the hydrogen-bearing nitrogen of the imidazole group of esomeprazole. It is a conjugate base of an esomeprazole.
The molecule CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosa-4,7,10,13,15,19-hexaenoic acid carrying a hydroxy substituent at the 17S-position. It is a metabolite of docosahexaenoic acid in human blood and mouse brain, and serves as a precursor to 17(S)-resolvins. It has a role as a mouse metabolite, an animal metabolite and a human xenobiotic metabolite. It is an enantiomer of a 17(R)-HDoHE.
The molecule C1Oc2ccccc2O1 C1Oc2ccccc2O1 is A benzodioxole consisting of a benzene ring substituted by a the methylenedioxy group. It is also related to or classified as benzodioxole  .
The molecule CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has a role as an antihypertensive agent, a first generation antipsychotic, an adrenergic uptake inhibitor, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, an environmental contaminant, a xenobiotic and a plant metabolite. It is an alkaloid ester, a methyl ester and a yohimban alkaloid. It derives from a reserpic acid.
The molecule CCCCCCCCCCCCC(CC(CCCCC)=O)=O CCCCCCCCCCCCC(CC(CCCCC)=O)=O is A beta-diketone that is icosane in which the methylene hydrogens at positions 6 and 8 have been replaced by oxo groups. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as beta-diketone .
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has a role as a human metabolite and a mouse metabolite. It derives from an octadecanoic acid and an arachidonic acid. It is a tautomer of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule OCN1C(=O)c2ccccc2C1=O OCN1C(=O)c2ccccc2C1=O is A primary alcohol comprising phthalimide carrying an N-hydroxymethyl substituent. Its functional parent is phthalimide . It is also related to or classified as primary alcohol  . It is also related to or classified as phthalimides  .
The molecule CC1(C(N(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O)C3C=C4N3C(=O)N4[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O)N is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, an azabicycloalkane and a pyrimidone.
The molecule O(C(=O)C(N)CCCC)C O(C(=O)C(N)CCCC)C is Dl-norleucine methyl ester. It is also related to or classified as alpha-amino acid ester  .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as docosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-).
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 1-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methyl-4-imidazolyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule NC(=[NH2+])NCC([O-])=O NC(=[NH2+])NCC([O-])=O is zwitterionic form of guanidinoacetic acid having an anionic carboxy group and a protonated guanidino group; major species at pH 7.3. It is also related to or classified as zwitterion  .
The molecule CC(=O)C=NC1=C(NC(=O)NC1=O)NCC[C@@H]([C@@H](CO)O)O is a nucleobase analogue that is uracil substituted with a (1,2-dideoxy-D-ribityl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CC2=CC(=CC=C2)OC is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is a conjugate acid of glucolimnanthin(1-) . It is also related to or classified as monomethoxybenzene , aralkylglucosinolic acid .
The molecule [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO is A branched amino pentasaccharide comprising a chain of alpha-N-acetylneuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and beta-D-galactose residues linked sequentially (2->3), (1->3) and (1->3), to the D-galactosyl residue distal to the reducing end is also attached an N-acetyl-beta-D-glucosaminyl residue of which is also attached via a beta(1->6) linkage an N-acetyl-D-galactosyl residue. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .
The molecule [O-]C([C@H](CSCC=O)[NH3+])=O [O-]C([C@H](CSCC=O)[NH3+])=O is major microspecies at pH 7.3. It is also related to or classified as zwitterion  . It is also related to or classified as S-substituted L-cysteine  .
The molecule C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H](CO)O[C@H]2OCCC3=CC=C(C=C3)O)O)O)O)O)O is A glycosylglucose derivative that is alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose in which the anomeric hydroxy hydrogen has been replaced by a 2-(4-hydroxyphenyl)ethyl group. It has the role of mouse metabolite . It has the role of rat metabolite . Its functional parent is 2-(4-hydroxyphenyl)ethanol . It is also related to or classified as glycoside  . It is also related to or classified as phenols  . It is also related to or classified as glycosylglucose derivative .
The molecule C1=C[N+](=C(N=C1N)NCCCC[C@@H](C(=O)[O-])N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O is a zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.
The molecule CC1=CCC2(C1C2)C(C)C is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 2 and 5 by methyl and isopropyl groups, respectively.
The molecule CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)[O-])Cl is a monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of meclofenamic acid. The major species at pH 7.3. It is a conjugate base of a meclofenamic acid.
The molecule N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-glutamic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine . Its functional parent is D-glutamic acid . It is also related to or classified as dipeptide  .
The molecule [NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-] is an inorganic ammonium salt of polyphosphate. It is used as a flame retardant and as a fertilizer. The chain length (n) of this polymer is variable and can be linear or branched. It has a role as a flame retardant, a fertilizer and a food emulsifier. It contains a polyphosphate.
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCCCSC is A thia-alkylglucosinolate that has a 4-(methylsulfanyl)butyl side chain attached to the sulfonated oxime group. Its functional parent is butylglucosinolate .  It is also related to or classified as (Z)-glucosinolate(1-)  . It is also related to or classified as omega-[(methylsulfanyl)alkyl]glucosinolate .
The molecule O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO is A galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group. It is also related to or classified as galactoglycerolipid .
The molecule [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC [C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CC2=CC(=CC=C2)OC is an aralkylglucosinolate that is glucotropeolin in which the phenyl group is substituted at position 3 by a methoxy group. Its functional parent is glucotropeolin . It is also related to or classified as aralkylglucosinolate .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C is N-[[(3S,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-(dimethylamino)-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C O=C(C1C(CC(=CC1C2=C(O)C=C(C=C2O)/C=C/C3=C(O)C=C(O)C=C3)C)C4=C(O)C=C(OC5OC(C(O)C(O)C5O)C(O)=O)C=C4)C6=C(O)C(=C(O)C=C6)CC=C(C)C is 6-(4-{6-[2,4-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-5-{4-[(E)-2-(2,4-dihydroxyphenyl)ethenyl]-2,6-dihydroxyphenyl}-3-methylcyclohex-3-en-1-yl}-3-hydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside  . It is also related to or classified as stilbenoid .
The molecule N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N N1=C(NC(C2=C1NC=C(N2C)CNC3=CC=C(C=C3)C(N[C@@H](CCC(=O)O)C(O)=O)=O)=O)N is A member of the class of dihydrofolic acids that is dihydrofolic acid carrying a methyl substituent at position 5. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It has the role of rat metabolite . It is also related to or classified as dihydrofolic acids .
The molecule C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H](C(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)[C@@H](C)O)C)C is a macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is a macrolide antibiotic, an enone, a monosaccharide derivative and a polyketide. It derives from a narbonolide. It is a conjugate base of a neopikromycin(1+).
The molecule 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[C@@H]3[C@H]([C@@H](O[C@H]([C@@H]3O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)NC(=O)C)C)O)C)O)O)O)O)O is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue. It has a role as an antigen.
The molecule [K+] is a monoatomic monocation obtained from potassium. It has a role as a human metabolite and a cofactor. It is an alkali metal cation, an elemental potassium, a monovalent inorganic cation and a monoatomic monocation.
The molecule O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C is Furostane base -2h + 1o, o-hex, o-pen-dhex. It is also related to or classified as steroid saponin .
The molecule N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN is A dipeptide obtained by formal condensation of the carboxy group of L-ornithine with the amino group of D-aspartic acid. It is a constituent of bacterial peptidoglycan type A4beta. Its functional parent is L-ornithine . Its functional parent is D-aspartic acid . It is also related to or classified as dipeptide  .
The molecule CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)C)N(C)C is a phenothiazine compound having an acetyl group at the 2-position and a 2-(dimethylamino)-1-propyl group at the 10-position. It has a role as an anxiolytic drug, a sedative and a histamine antagonist. It is a member of phenothiazines, a tertiary amine, a methyl ketone and an aromatic ketone.
The molecule CCOP(=S)(OCC)SCSCC CCOP(=S)(OCC)SCSCC is phorate. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.8 (cholinesterase) inhibitor . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is (ethylsulfanyl)methanethiol . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .
The molecule [NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2 [NH3+][C@H](C([O-])=O)CCC(=O)N[C@H](C(=O)[O-])CC1=CNC2=C1C=CC=C2 is A peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4 COCC(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CC4CC4 is (6S,7S,8R)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-(2-methoxy-1-oxoethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC(=CCC1=CC2=C(C=C1)NC=C2C3=C(C(=O)C(=C(C3=O)O)C4=CNC5=CC=CC=C54)O)C is a bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has a role as a metabolite, a HIV protease inhibitor and an epidermal growth factor receptor antagonist. It is a bisindole alkaloid, an enol and a member of dihydroxy-1,4-benzoquinones.
The molecule OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC OC(=O)CCCCCCCCC#CC#CCCCCCCCCCC is 10,12-tricosadiynoic acid. It is also related to or classified as very long-chain fatty acid  .
The molecule C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC C(CCCCCCCCC[C@@H](O)[C@H](C(OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)=O)CCCCCCCCCCCCCC)CCCCCCCCC is A mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. Its functional parent is D-glucopyranose . It is also related to or classified as mycolate ester .
The molecule C[C@@H]1[C@@H]2[C@@H](C[C@@H](O1)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC6=C5C(=O)C[C@](C6)(C)O)O)O[C@H]7CC(=O)[C@@H](O[C@H]7O2)C is an angucycline that consists of tetrangomycin linked to a deoxy sugar moiety at position 9 via a C-glycosidic bond. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent and an antimicrobial agent. It is a C-glycosyl compound and an angucycline antibiotic. It derives from a tetrangomycin.
The molecule [S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O [S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O is phosmet. It has the role of acaricide . It has the role of agrochemical . It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor . Its functional parent is N-(hydroxymethyl)phthalimide .   It is also related to or classified as phthalimides  . It is also related to or classified as organothiophosphate insecticide , organic thiophosphate .
The molecule B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound.
The molecule C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2 C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2 is A hydroxyaurone that is aurone which is substituted by hydroxy groups at the 3' and 4' positions; major species at pH 7.3. It shows inhibitory activity against several isoforms of the histone deacetylase complex (HDAC). It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor . Its functional parent is 2',3,4-trihydroxy-trans-chalcone . It is also related to or classified as catechols  . It is also related to or classified as hydroxyaurone .
The molecule [C@H]1([C@H]([C@@H]([C@H]([C@H]([C@H]1OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O is the hexaanion of 1D-myo-inositol 1,3,4-trisphosphate. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 1,3,4-trisphosphate.
The molecule OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1 OC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1 is A chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2,3 and 5 are substituted by chloro groups. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 2,3,5-trichlorobenzoate .  It is also related to or classified as trichlorobenzene  . It is also related to or classified as chlorobenzoic acid .
The molecule CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O is a 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has a role as an antineoplastic agent and an EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It is an aminopyridine, an organofluorine compound, a secondary amino compound, a tertiary alcohol, a member of 1,3,5-triazines and an aromatic amine.
The molecule CCCCCCCCCCCCCCCCCC(=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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(=O)C)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[C@@]6(C[C@@H]([C@H]([C@@H](O6)[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)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O is a sialotriaosylceramide consisting of the hexasaccharide beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4 CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4 is (2S,3S)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC C(=O)([C@@H](N)CC1=CC=C(C=C1)O)N[C@H](C(=O)O)CCSC is A dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-methionine. It has the role of mouse metabolite . It has the role of rat metabolite . It is also related to or classified as dipeptide  .
The molecule C1=C([N+](=CN1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N is an imidazolium ion resulting from the protonation of the 3-position of the imidazole moiety of 5-aminoimidazole ribonucleoside. The major species at pH 7.3. It is a conjugate acid of a 5-aminoimidazole ribonucleoside.
The molecule [S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O [S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. Its functional parent is alliin . It is a conjugate acid of N-acetylalliin(1-) .  It is also related to or classified as sulfoxide  . It is also related to or classified as N-acetyl-L-amino acid , olefinic compound , L-cysteine derivative , L-alanine derivative .
The molecule CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O is a carbocyclic fatty acid composed of heptanoic acid having a (1S,2S)-2-octylcyclopentyl substituent at position 7. It is a saturated fatty acid, a carbocyclic fatty acid and a long-chain fatty acid.
The molecule N[C@H](CCC(O)=O)C(O)=O N[C@H](CCC(O)=O)C(O)=O is an optically active form of glutamic acid having D-configuration. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of D-glutamate(1-) . It is also related to or classified as D-alpha-amino acid  . It is also related to or classified as glutamic acid  .
The molecule C(/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)[O-])C(=O)[O-] is a 5-hydroxypenta-2,4-diene-1,2,5-tricarboxylate(3-) that is the conjugate base of (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid It is a conjugate base of a (2Z,4E)-5-hydroxypenta-2,4-diene-1,2,5-tricarboxylic acid.