1.0 2011-09-21 00:24:56 UTC 2018-05-28 18:35:22 UTC FDB023117 7-Methylhypoxanthine 7-Methylhypoxanthine is a methyl derivative of xanthine, found occasionally in human urine. Methylated purines originate from the metabolism of methylxanthines (caffeine, theophylline and theobromine. Purine derivatives in urinary calculi could be considered markers of abnormal purine metabolism. The content of a purine derivative in stone depends on its average urinary excretion in the general population, similarity to the chemical structure of uric acid, and content of the latter in stone. This suggests that purines in stones represent a solid solution with uric acid as solvent. It is also plausible that methylxanthines, ubiquitous components of the diet and drugs, are involved in the pathogenesis of urolithiasis. Caffeine is metabolized via successive pathways mainly catalyzed by CYP1A2, xanthine oxidase or N-acetyltransferase-2 to give 14 different metabolites. CYP1A2 activity shows an inter-individual variability among the population. CYP1A2, an isoform of the CYP1A cytochrome P450 super-family, is involved in the metabolism of many drugs and plays a potentially important role in the induction of chemical carcinogenesis. (PMID: 11712316, 15833286, 3506820, 15013152) [HMDB] (3S,2'R,3'R)-3,2',3'-Trihydroxy-beta,beta-caroten-4-one 1, 7-dihydro-7-methyl-6H-Purin-6-one 7-Methyl-6-hydroxypurine 7-methyl-7H-purin-6-ol 7-methyl-Hypoxanthine Erythroxanthin C40H54O4 598.8544 598.402210216 (6S)-3-[(1E,3E,5E,7E,9E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one (6S)-3-[(1E,3E,5E,7E,9E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one 1006-08-2 C/C(=C\C=C\C=C(C)C=CC=C(C)C=CC1=C(C)C[C@](O)([H])[C@@](O)([H])C1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@](O)([H])CC1(C)C InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,27-15?,28-16+,29-19?,30-20+/t35-,36+,38+/m1/s1 BXNQAFXAAGMCRJ-WZKJXEICSA-N belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Xanthophylls Organic compounds Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Aliphatic homomonocyclic compounds Cyclohexenones Hydrocarbon derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Xanthophyll Solid logp 7.20 ALOGPS logs -5.84 ALOGPS solubility 8.73e-04 g/l ALOGPS logp 7.28 ChemAxon pka_strongest_acidic 13.15 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (6S)-3-[(1E,3E,5E,7E,9E)-18-[(4R,5R)-4,5-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one ChemAxon average_mass 598.8544 ChemAxon mono_mass 598.402210216 ChemAxon smiles C/C(=C\C=C\C=C(C)C=CC=C(C)C=CC1=C(C)C[C@](O)([H])[C@@](O)([H])C1(C)C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@](O)([H])CC1(C)C ChemAxon formula C40H54O4 ChemAxon inchi InChI=1S/C40H54O4/c1-27(17-13-19-29(3)21-23-33-31(5)25-35(41)38(44)40(33,9)10)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)37(43)36(42)26-39(34,7)8/h11-24,35-36,38,41-42,44H,25-26H2,1-10H3/b12-11+,17-13?,18-14+,23-21?,24-22+,27-15?,28-16+,29-19?,30-20+/t35-,36+,38+/m1/s1 ChemAxon inchikey BXNQAFXAAGMCRJ-WZKJXEICSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 196.67 ChemAxon polarizability 74.94 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon HMDB03162