Identification Common Name 3a,7a-Dihydroxy-5b-cholestanoyl-CoA Class Small Molecule Description First activated by a fatty acyl-CoA ligase activity, can then be converted to chenodeoxycholic acid by peroxisome rich fractions from rat and human liver (J Lipid Res. 1988 Aug;29(8):997-1004, PMID 3183523 ). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-CoA HMDB 3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-coenzyme A HMDB 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA HMDB 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-coenzyme A HMDB DHCA HMDB
Chemical Formula C48 H80 N7 O19 P3 S Average Molecular Mass 1184.171 g/mol Monoisotopic Mass 1183.444 g/mol CAS Registry Number 2461-62-3 IUPAC Name {[(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-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid Traditional Name [(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-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)C2)C(C)CCCC(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=C(N)N=CN=C12 InChI Identifier InChI=1S/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/t26?,27?,28-,29+,30?,31?,32?,33+,34+,36?,38+,39+,40?,44+,47-,48+/m0/s1 InChI Key SBYLHTNKEWSLBA-CPRJDYHCSA-N Chemical Taxonomy Description belongs to the class of organic compounds known as 2,3,4-saturated fatty acyl coas. These are acyl-CoAs carrying a 2,3,4-saturated fatty acyl chain. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Fatty Acyls Sub Class Fatty acyl thioesters Direct Parent 2,3,4-saturated fatty acyl CoAs Alternative Parents Substituents Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Steroidal glycoside
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
3-hydroxysteroid
Hydroxysteroid
3-alpha-hydroxysteroid
7-hydroxysteroid
Steroid
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
Organic pyrophosphate
6-aminopurine
Pentose monosaccharide
Monosaccharide phosphate
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Pyrimidine
Monosaccharide
N-acyl-amine
Phosphoric acid ester
Fatty amide
N-substituted imidazole
Imidolactam
Organic phosphoric acid derivative
Alkyl phosphate
Azole
Tetrahydrofuran
Cyclic alcohol
Imidazole
Heteroaromatic compound
Amino acid or derivatives
Carbothioic s-ester
Carboxamide group
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Oxacycle
Sulfenyl compound
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Primary amine
Alcohol
Carbonyl group
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organopnictogen compound
Amine
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound Molecular Framework Aromatic heteropolycyclic compounds External Descriptors Not Available 
