Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:45:09 UTC
Update Date2022-08-12 20:09:15 UTC
Metabolite IDMMDBc0055163
Metabolite Identification
Common Name12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA
Description12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA 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 12alpha-hydroxy-3-oxochol-4-en-24-oyl-CoA.
Structure
Synonyms
ValueSource
12a-Hydroxy-3-oxochol-4-en-24-oyl-CoAGenerator
12Α-hydroxy-3-oxochol-4-en-24-oyl-CoAGenerator
Molecular FormulaC45H66N7O19P3S
Average Mass1134.04
Monoisotopic Mass1133.336899421
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)-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2R,10R,11S,14R,15R,16S)-16-hydroxy-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}-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]-2-hydroxy-N-{2-[(2-{[(4R)-4-[(1S,2R,10R,11S,14R,15R,16S)-16-hydroxy-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}-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])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])C[C@]([H])(O)[C@]12C
InChI Identifier
InChI=1S/C45H70N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-32,36-38,42,54,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,27+,28-,29+,30+,31-,32+,36-,37-,38+,42-,44+,45-/m1/s1
InChI KeyYHNAADKYQGFQKO-UCJRQDITSA-J