1.0 2011-09-21 01:58:26 UTC 2015-07-21 06:59:46 UTC FDB029612 (S)-Hydroxyoctadecanoyl-CoA (S)-Hydroxyoctadecanoyl-CoA is an intermediate of beta-oxidation. [HMDB] C40H71N6O18P3S 1049.007 1048.375839724 [(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid (5-{4-aminoimidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl)oxyphosphonic acid CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55) OUPPHAYXPJVNAY-UHFFFAOYSA-N belongs to the class of organic compounds known as imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides. These are organic compounds in which the C-1 of a ribosyl moiety is N-linked to an imidazole[4,5-c]pyridine ring system. Nucleotides have a phosphate group linked to the C5 carbon of the ribose (or deoxyribose) moiety. Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides Organic compounds Nucleosides, nucleotides, and analogues Imidazole[4,5-c]pyridine ribonucleosides and ribonucleotides Aromatic heteropolycyclic compounds Aminopyridines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Fatty acyl thioesters Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidazo-[4,5-c]pyridines Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyridine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Fatty acyl Fatty acyl thioester Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazo-[4,5-c]pyridine Imidazole Imidazole[4,5-c]pyridine ribonucleoside,ribonucleotide or analogue Imidazopyridine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Pyridine Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Solid logp 2.52 ALOGPS logs -2.88 ALOGPS solubility 1.38e+00 g/l ALOGPS logp 0.095 ChemAxon pka_strongest_acidic 0.72 ChemAxon pka_strongest_basic 7.3 ChemAxon iupac [(5-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-3-{[2-({2-[(3-hydroxyoctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl)oxy]phosphonic acid ChemAxon average_mass 1049.007 ChemAxon mono_mass 1048.375839724 ChemAxon smiles CCCCCCCCCCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1C=CN=C2N ChemAxon formula C40H71N6O18P3S ChemAxon inchi InChI=1S/C40H71N6O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(47)24-32(49)68-23-22-42-31(48)19-21-44-38(52)36(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-30-35(63-65(53,54)55)34(50)39(62-30)46-27-45-33-29(46)18-20-43-37(33)41/h18,20,27-28,30,34-36,39,47,50-51H,4-17,19,21-26H2,1-3H3,(H2,41,43)(H,42,48)(H,44,52)(H,56,57)(H,58,59)(H2,53,54,55) ChemAxon inchikey OUPPHAYXPJVNAY-UHFFFAOYSA-N ChemAxon polar_surface_area 370.97 ChemAxon refractivity 248.59 ChemAxon polarizability 107.39 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 17 ChemAxon donor_count 10 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids SMP00482 Specdb::EiMs 2381 Specdb::MsMs 289477 Specdb::MsMs 289478 Specdb::MsMs 289479 Specdb::MsMs 328900 Specdb::MsMs 328901 Specdb::MsMs 328902 Specdb::MsMs 2315294 Specdb::MsMs 2315295 Specdb::MsMs 2315296 Specdb::MsMs 2620406 Specdb::MsMs 2620407 Specdb::MsMs 2620408 HMDB13640