anonymous041/ChEBI-Augmented huggingface dataset:
The molecule OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O is an alpha-D-galactoside having a 1D-myo-inositol substituent at the anomeric position. It has the role of mouse metabolite . It has the role of plant metabolite . Its functional parent is myo-inositol . It is also related to or classified as alpha-D-galactoside  . It is also related to or classified as monosaccharide derivative .
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)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4O)O)CO)O)NC(=O)C)CO)O)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O is a branched amino pentasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[beta-D-galactosyl-(1->3)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1 Nc1nc2[nH]cc(C([O-])=O)c2c(=O)[nH]1 is A monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of 7-carboxy-7-deazaguanine. The major form of 7-carboxy-7-deazaguanine at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule 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 is a 2-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-methylhexenoic acid. It has a role as a human metabolite. It is a 2-enoyl-CoA, a methyl-branched fatty acyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a 2-methylhexenoyl-CoA(4-).
The molecule CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C is an organic heterohexacyclic compound that is a mycotoxic indole alkaloid isolated from Penicillium and Aspergillus species. It has a role as a mycotoxin, a potassium channel blocker, a GABA modulator, an Aspergillus metabolite and a Penicillium metabolite. It is an indole alkaloid, a diol, an aromatic ether, an organic peroxide and an organic heterohexacyclic compound.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@@H]([C@@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A dimeric branched amino tetrasaccharide consisting of beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosamine having a further beta-D-glucuronosyl-(1->3)-N-acetyl-beta-D-galactosaminyl moiety attached at the 6-position of the galactosamine. It is also related to or classified as galactosamine oligosaccharide , amino tetrasaccharide .
The molecule [39K] [39K] is the stable isotope of potassium with relative atomic mass 38.963707, 93.3 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as potassium atom  .
The molecule CCCCC/C=C\\C/C=C\\CCCCC/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 is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-).
The molecule [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C [H]C(CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])CCC(C)=C([H])COP(O)(=O)OP(O)(O)=O)=C(C)CCC=C(C)C is A polyprenol diphosphate compound having eight prenyl units with undefined stereochemistry about the double bonds. It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as polyprenyl diphosphate .
The molecule ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C ClCC(=O)N1N=C(CC1C=2OC=CC2)C=3OC(=CC3)C is 2-Chloro-1-[5-(furan-2-yl)-3-(5-methylfuran-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrazolidines .
The molecule [O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N [O-][N+]=1N(C(=C2C1C=CC=C2)C(=O)C3=CC=C(C=C3)C)CCC(=O)N is 2-(3-Amino-3-oxopropyl)-3-(4-methylbenzoyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent . It is also related to or classified as benzoylpyrazole  .
The molecule [O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O [O-]C(=O)CN(CC([O-])=O)c1ccccc1OCCOc1cc2cc(oc2cc1N(CC([O-])=O)CC([O-])=O)C1=NCC(O1)C([O-])=O is the anionic form of fura-2 dye. It has the role of fluorochrome . It is also related to or classified as pentacarboxylic acid anion , 1,3-oxazoles .
The molecule C1=CC=C(C=C1)[C@H](C(=O)O)NC(=O)N is a member of the class of ureas that is N-carbamoylglycine in which the pro-R hydrogen has been replaced by a phenyl group. It is a member of ureas and a monocarboxylic acid. It derives from a D-alpha-phenylglycine and a N-carbamoylglycine. It is a conjugate acid of a N-carbamoyl-D-phenylglycine(1-).
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as galactosamine oligosaccharide , amino trisaccharide .
The molecule 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)CC(CCCC(=O)[O-])O)O is pentaanion of 3-hydroxypimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-hydroxypimeloyl-CoA.
The molecule O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1 O1C(C(=O)N(C(C=2C=NC=CC2)C(=O)NC3CCCC3)C4=CC=C(C=C4)C(C)C)=CC=C1 is N-[2-(Cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-propan-2-ylphenyl)furan-2-carboxamide. It has the role of anticoronaviral agent . It is also related to or classified as furans , aromatic amide .
The molecule CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N=O is a sulfonamide compound having a 4-nitrosophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a member of isoxazoles, a sulfonamide and a nitroso compound. It derives from a sulfamethoxazole and a sulfanilamide.
The molecule Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O Nc1nc2NCC(Nc2c(=O)[nH]1)C([O-])=O is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .
The molecule CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl is an N-sulfonylurea that is urea in which a hydrogen attached to one of the nitrogens is substituted by 4-chlorobenzenesulfonyl group and a hydrogen attached to the other nitrogen is substituted by propyl group. Chlorpropamide is a hypoglycaemic agent used in the treatment of type 2 (non-insulin-dependent) diabetes mellitus not responding to dietary modification. It has a role as a hypoglycemic agent and an insulin secretagogue. It is a N-sulfonylurea and a member of monochlorobenzenes.
The molecule CC1=C(C(=C2C(=C1OC)C[C@H]3C[C@H](OC3(O2)C4=CC5=C(C=C4)OCO5)C6=CC7=C(C=C6)OCO7)C(=O)CC(C)C)O is an organic heterotricyclic compound found in Hypericum chinense. It has a role as a plant metabolite. It is a member of benzodioxoles, an organic heterotricyclic compound, a member of phenols, a monomethoxybenzene and an aromatic ketone.
The molecule O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4 O=C(N(C(C=1N(C=CC1)C)C(=O)NC(CC)(C)C)C2=CC=C(NC(=O)C)C=C2)CN3N=NC=4C3=CC=CC4 is CID 3198732. It has the role of anticoronaviral agent . It is also related to or classified as anilide  . It is also related to or classified as acetamides .
The molecule CCC(C)CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/CCC=C(C)C)/C)/C)/C)O)O)O is a xanthophyll that is beta-D-glucopyranose in which the hydroxy groups at positions 1 and 6 have been acylated by an all-trans-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoyl group and a 12-methyltetradecanoyl group, respectively. Staphyloxanthin is responsible for the characteristic yellow-golden colour which gives the bacterium Staphylococcus aureus its name. It has a role as an antioxidant, a biological pigment, a virulence factor and a metabolite. It is a xanthophyll, a D-aldohexose derivative, a triol, a fatty acid ester and an apo carotenoid triterpenoid. It derives from a beta-D-glucose and a 12-methyltetradecanoic acid.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having beta-D-glucuronosyl and N-acetyl-beta-D-glucosaminyl residues attached at the 3- and 6-positions respectively. It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O is a glycosyloxyisoflavone that is glycitin substituted by a malonyl group at position 6''. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a methoxyisoflavone. It derives from a glycitin.
The molecule CCCCCC(=O)CC/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)O)O)O is a C20 hydroxy fatty acid obtained by formal hydrogenation across the 13,-14-double bond of 15-oxolipoxin A4. It has a role as a human metabolite. It is an oxo fatty acid, a long-chain fatty acid, a trienoic fatty acid, an icosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 13,14-dihydro-15-oxolipoxin A4(1-).
The molecule CC[C@]1(CCC2C1(CCC3C2CCC4C3(CCCC4)C)C)O is any C21-steroid carrying a hydroxy substituent at the 17alpha-position. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure. It is a C21-steroid and a 17alpha-hydroxy steroid.
The molecule OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O OC(=O)CN1CCCN(CCN(CCCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 8 and 11 of a fouteen-membered ring are each substituted with a carboxymethyl group. It has the role of copper chelator . It has the role of chelator . It is also related to or classified as azamacrocycle .
The molecule CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O)C(=O)O)O is a linear amino trisaccharide comprising an alpha-N-glycoloylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCC[C@@H]2C[C@@H]2CCCCCCCCCCCCCCCCCCCC)O)C(=O)O is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing two cyclopropyl rings at position 3.
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)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)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is 1-[[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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 C1[C@H](OC2=C(C1=O)C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O is a flavanone glycoside that is butin substituted by two beta-D-glucopyranosyl residues at positions 7 and 3' respectively. It has a role as an anti-inflammatory agent and a plant metabolite. It is a flavanone glycoside, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a butin.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a beta-D-glucuronosyl residue attached at the 3-position. It has the role of epitope . It is also related to or classified as amino disaccharide , glucosamine oligosaccharide .
The molecule CN(C)C(=NCCC[C@@H](C(=O)O)N)N is a L-arginine derivative having two methyl groups both attached to the primary amino moiety of the guanidino group. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a non-proteinogenic L-alpha-amino acid, a member of guanidines, a L-arginine derivative and a dimethylarginine. It is a conjugate base of a N(omega),N(omega)-dimethyl-L-argininium(1+).
The molecule C[C@@H](CCC=C(C)C)CC(=O)[O-] is a monounsaturated fatty acid anion that is the conjugate base of (S)-citronellic acid, arising from the deprotonation of the carboxy group. It is a monounsaturated fatty acid anion and a medium-chain fatty acid anion. It is a conjugate base of a (S)-citronellic acid.
The molecule Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O Nc1ccccc1C(=O)\C=C\C=C(\O)C(O)=O is A 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid in which the two double bonds adopt E,E-configuration. It is a conjugate acid of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoate . It is also related to or classified as 6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid  .
The molecule CC(C)CC(=O)[O-] is a branched-chain saturated fatty acid anion that is the conjugate base of isovaleric acid; reported to improve ruminal fermentation and feed digestion in cattle. It has a role as a mammalian metabolite and a plant metabolite. It is a short-chain fatty acid anion, a branched-chain saturated fatty acid anion and a 3-methyl fatty acid anion. It is a conjugate base of an isovaleric acid.
The molecule C[C@]12CC[C@H]([C@H]([C@@H]1CCC2=O)CCC(=O)[O-])O is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1,5-dioxo-octahydroinden-4-yl]propanoic acid.
The molecule S(S(O)(=O)=O)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C S(S(O)(=O)=O)CCNC(=O)CCNC(=O)C(O)C(CO)(C)C is pantetheine sulfonate. It is also related to or classified as S-alkyl thiosulfate  . It is also related to or classified as dipeptide  .
The molecule C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(=C)C)COO is a guaiane sesquiterpenoid that is guaia-1(10),11-diene substituted by a alpha-hydroperoxy group at position 15. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug.
The molecule CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-glucuronosyl residue attached at the 3-position. It is also related to or classified as amino disaccharide .
The molecule COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O COc1cc(OC)c2c(c1)oc(-c1ccccc1)c(OC)c2=O is A trimethoxyflavone that is the 3,5,7-trimethyl ether derivative of galangin. It has the role of plant metabolite . Its functional parent is galangin . It is also related to or classified as trimethoxyflavone .
The molecule CC[C@H](C(=O)O)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 is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. It derives from an ethylmalonic acid. It is a conjugate acid of a (R)-ethylmalonyl-CoA(5-).
The molecule CC(C)S(=O)(=O)O is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of a propane-2-sulfonate.
The molecule C1=CC2=C(C=CN2)C=C1O is a member of the class of hydroxyindoles that is 1H-indole in which the hydrogen at position 5 has been replaced by a hydroxy group. It has a role as a human metabolite.
The molecule CCC(C(O)=O)C1(O)CCCCC1 CCC(C(O)=O)C1(O)CCCCC1 is A hydroxy monocarboxylic acid in which the hydroxy group is geminal to a 1-carboxypropyl group on a cyclohexane ring. It has the role of bile therapy drug . It is also related to or classified as hydroxy monocarboxylic acid .
The molecule C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C C=1[C@H]([C@H](OC([C@@H]([C@H]([C@H](C[C@H](C(C1)=O)C)C)OC2O[C@@H](C[C@@H]([C@H]2O)[N+](C)(C)[O-])C)C)=O)C(C)=O)C is A macrolide that is the N-oxide of 12-ketomethymycin. It is a natural product synthesized by Streptomyces sp. AM4900 without biological activity. It has the role of bacterial metabolite . Its functional parent is 12-ketomethymycin . It is also related to or classified as macrolide  . It is also related to or classified as zwitterion  . It is also related to or classified as N-oxide  . It is also related to or classified as enone  . It is also related to or classified as monosaccharide derivative .
The molecule C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])OP(=O)([O-])[O-])O is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of 2'-deoxyadenosine 5'-diphosphate (dADP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dADP.
The molecule CC(C)(C)OC(=O)NC(CC1=CC2C(CC(NC2C=C1)C3=C(C=CC=C3Cl)Cl)SC4=CC=CC=C4)C(=O)OC is a non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. It is a member of quinolines, a dichlorobenzene, a methyl ester, a carbamate ester, an organic sulfide and a non-proteinogenic amino acid derivative. It contains a phenylsulfanyl group. It derives from a tert-butanol.
The molecule O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 O=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1 is A pyridine having a 4-nitrosobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . It has the role of allergen . Its functional parent is sulfanilamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines , nitroso compound .
The molecule C(C(C=O)O)OP(=O)(O)O is an aldotriose phosphate that is the 3-phospho derivative of glyceraldehyde. It is an important metabolic intermediate in several central metabolic pathways in all organisms. It has a role as a human metabolite, a plant metabolite and an Escherichia coli metabolite. It is an aldotriose phosphate and an aldehyde. It derives from a glyceraldehyde. It is a conjugate acid of a glyceraldehyde 3-phosphate(2-).
The molecule CC1=CC2=C(C3=C1OC[C@@H]([C@H]3O)C(=C)C)C(=O)C4=C(C=CC(=C4O2)CC=C(C)C)O is a pyranoxanthene that is 2,3-dihydropyrano[3,2-a]xanthen-12(1H)-one bearing hydroxy substituents at positions 1 and 11 as well as a prop-1-en-2-yl group at position 2, a methyl substituent at position 5 and a 3,3-dimethylallyl group at position 8. A secondary metabolite produced by Aspergillus nidulans. It has a role as a metabolite. It is a member of phenols, a cyclic ketone and a pyranoxanthene.
The molecule CC[C@]1(CC[C@H]2[C@H](C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C is a carbotricyclic compound that is tetradecahydrophenanthrenewhich is substituted by an ethyl group at position 7 and by methyl groups at positions 1, 1, 4a, and 7 (the 4aR,4bS,7S,8aS,10aS isomer). It is a diterpene, a terpenoid fundamental parent and a carbotricyclic compound.
The molecule COc1ccc2cc(ccc2c1)[C@H](C)CO COc1ccc2cc(ccc2c1)[C@H](C)CO is an aromatic ether in which the substituents on oxygen are 6-[(2S)-1-hydroxypropan-2-yl]-2-naphthyl and methyl. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It is also related to or classified as aromatic ether .
The molecule C([C@H](C(=O)C(=O)O)O)OP(=O)(O)O is a 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2-oxo monocarboxylic acid, a 3-hydroxy monocarboxylic acid, a carboxyalkyl phosphate, an oxoalkyl phosphate, a hydroxyalkyl phosphate and a secondary alpha-hydroxy ketone. It derives from a butyric acid. It is a conjugate acid of a (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate.
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O is a N-hexacosenoylsphingosine-1-phosphocholine consisting of sphingosine as the sphingoid base acylated at the N atom by a (17Z)-hexacosenoyl group. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5 is an oligopeptide consisting of N-(pyrazin-2-ylcarbonyl)cyclohexylalanyl, 3-methylvalyl, octahydrocyclopenta[c]pyrrole-1-carboxy, and 3-amino-N-cyclopropyl-2-oxohexanamide residues joined in sequence. Used for treatment of chronic hepatitis C virus genotype 1 infection. It has a role as a peptidomimetic, a hepatitis C protease inhibitor and an antiviral drug. It is an oligopeptide, a member of pyrazines, a cyclopentapyrrole and a member of cyclopropanes.
The molecule ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1 ONc1ccc(cc1)S(=O)(=O)Nc1ccccn1 is A pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has the role of drug metabolite . It has the role of allergen . Its functional parent is sulfanilamide .  It is also related to or classified as sulfonamide  . It is also related to or classified as pyridines .