1.0 2016-09-30 23:27:23 UTC 2020-04-22 15:19:00 UTC BMDB0006896 BMDB06896 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-CoA 3a,7a-Dihydroxy-5b-24-oxocholestanoyl-coenzyme A 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-CoA 3alpha,7alpha-Dihydroxy-5beta-24-oxocholestanoyl-coenzyme A 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid C48H78N7O20P3S 1198.154 1197.423518197 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 QWTJBRPOHKIMDT-XWFLEUKDSA-N belongs to the class of organic compounds known as 3-oxo-acyl coas. These are organic compounds containing a 3-oxo acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 3-oxo-acyl CoAs 1,3-dicarbonyl compounds 2,3,4-saturated fatty acyl CoAs 3-alpha-hydroxysteroids 6-aminopurines 7-hydroxysteroids Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbothioic S-esters Coenzyme A and derivatives Cyclic alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketones Medium-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Oxosteroids Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Steroidal glycosides Sulfenyl compounds Tetrahydrofurans Thioesters 1,3-dicarbonyl compound 24-oxosteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 6-aminopurine 7-hydroxysteroid Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Bile acid, alcohol, or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Cholane-skeleton Coenzyme a or derivatives Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy bile acid, alcohol, or derivatives Hydroxysteroid Imidazole Imidazopyrimidine Imidolactam Ketone 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 Oxosteroid Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Steroid Steroidal glycoside Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 1.48 ALOGPS logs -3.17 ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methyl-3-oxoheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1198.154 ChemAxon mono_mass 1197.423518197 ChemAxon smiles [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C48H78N7O20P3S ChemAxon inchi InChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25?,26?,27-,28+,29?,30?,31?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 ChemAxon inchikey QWTJBRPOHKIMDT-XWFLEUKDSA-N ChemAxon polar_surface_area 421.16 ChemAxon refractivity 283.31 ChemAxon polarizability 118.54 ChemAxon rotatable_bond_count 26 ChemAxon acceptor_count 20 ChemAxon donor_count 11 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 7 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 317146 Specdb::MsMs 317147 Specdb::MsMs 317148 Specdb::MsMs 363550 Specdb::MsMs 363551 Specdb::MsMs 363552 Specdb::MsMs 2466431 Specdb::MsMs 2466432 Specdb::MsMs 2466433 Specdb::MsMs 2496104 Specdb::MsMs 2496105 Specdb::MsMs 2496106 Specdb::NmrOneD 92052 Specdb::NmrOneD 92053 Specdb::NmrOneD 92054 Specdb::NmrOneD 92055 Specdb::NmrOneD 92056 Specdb::NmrOneD 92057 Specdb::NmrOneD 92058 Specdb::NmrOneD 92059 Specdb::NmrOneD 92060 Specdb::NmrOneD 92061 Specdb::NmrOneD 92062 Specdb::NmrOneD 92063 Specdb::NmrOneD 92064 Specdb::NmrOneD 92065 Specdb::NmrOneD 92066 Specdb::NmrOneD 92067 Specdb::NmrOneD 92068 Specdb::NmrOneD 92069 Specdb::NmrOneD 92070 Specdb::NmrOneD 92071 C05449 389555 440676 FDB024143 28533