Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 19:51:20 UTC
Update Date2022-08-12 20:09:22 UTC
Metabolite IDMMDBc0055407
Metabolite Identification
Common Name3-oxochol-4-en-24-oyl-CoA
Description3-oxochol-4-en-24-oyl-CoA(4-), also known as 3-OCO-CoA(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 3-oxochol-4-en-24-oyl-CoA(4-).
Structure
Synonyms
ValueSource
3-OCO-CoA(4-)ChEBI
3-oxo-26,27-Bisnorchol-4-en-24-oyl-CoA(4-)ChEBI
3-oxo-26,27-Bisnorchol-4-en-24-oyl-coenzyme A(4-)ChEBI
3-Oxochol-4-en-24-oyl-CoAChEBI
3-Oxochol-4-en-24-oyl-coenzyme A(4-)ChEBI
Molecular FormulaC45H66N7O18P3S
Average Mass1118.04
Monoisotopic Mass1117.341984801
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,10S,11S,14R,15R)-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,10S,11S,14R,15R)-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])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C
InChI Identifier
InChI=1S/C45H70N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h20,23-25,28-32,36-38,42,56-57H,6-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChI KeyVVQGMUPGBRZRFY-ABDXREKHSA-J