Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:01:05 UTC
Update Date2022-08-12 20:09:26 UTC
Metabolite IDMMDBc0055642
Metabolite Identification
Common Name7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA
Description7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA, also known as 7α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-), 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. Based on a literature review very few articles have been published on 7alpha,12alpha-dihydroxy-3-oxochol-4-en-24-oyl-CoA.
Structure
Synonyms
ValueSource
7alpha,12alpha-Dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)ChEBI
7a,12a-Dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)Generator
7Α,12α-dihydroxy-3-oxochol-4-en-24-oyl-coenzyme A(4-)Generator
7a,12a-Dihydroxy-3-oxochol-4-en-24-oyl-CoAGenerator
7Α,12α-dihydroxy-3-oxochol-4-en-24-oyl-CoAGenerator
Molecular FormulaC45H66N7O20P3S
Average Mass1150.04
Monoisotopic Mass1149.331814041
IUPAC Name(2R)-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-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
Traditional Name(2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-{2-[(2-{[(4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]pentanoyl]sulfanyl}ethyl)-C-hydroxycarbonimidoyl]ethyl}-2-hydroxy-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@@](C)(CCC(=O)SCCN=C([O-])CCN=C([O-])[C@]([H])(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@]([H])(O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
InChI Identifier
InChI=1S/C45H70N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h16,21-23,26-31,34,36-38,42,54-55,58-59H,6-15,17-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/p-4/t23-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1
InChI KeyKJGXHAKCKWIECY-FMNMLSRDSA-J