Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:07:52 UTC
Update Date2022-08-12 20:09:28 UTC
Metabolite IDMMDBc0055824
Metabolite Identification
Common NameCoA-disulfide
DescriptionCoA-disulfide(8-), also known as CoA-disulphide or coenzyme A disulfide, belongs to the class of organic compounds known as alkyl-coa disulfides. Alkyl-CoA disulfides are compounds containing an S-alkyl group linked to the S-end of the coenzyme A moiety. Based on a literature review very few articles have been published on CoA-disulfide(8-).
Structure
Synonyms
ValueSource
CoA Disulfide(8-)ChEBI
CoA-DisulfideChEBI
CoA-Disulfide octaanionChEBI
coenzyme A DisulfideChEBI
coenzyme A Disulfide octaanionChEBI
coenzyme A Disulfide(8-)ChEBI
CoA Disulphide(8-)Generator
CoA-DisulphideGenerator
CoA-Disulphide octaanionGenerator
coenzyme A DisulphideGenerator
coenzyme A Disulphide octaanionGenerator
coenzyme A Disulphide(8-)Generator
CoA-Disulphide(8-)Generator
Molecular FormulaC42H62N14O32P6S2
Average Mass1524.99
Monoisotopic Mass1524.156558868
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-({2-[(3-{[(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-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)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-({2-[(3-{[(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-3,3-dimethyl-1-oxidobutylidene]amino}-1-oxidopropylidene)amino]ethyl}disulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate
CAS Registry NumberNot Available
SMILES
[H][C@](O)(C([O-])=NCCC([O-])=NCCSSCCN=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(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
InChI Identifier
InChI=1S/C42H70N14O32P6S2/c1-41(2,15-81-93(75,76)87-91(71,72)79-13-21-29(85-89(65,66)67)27(59)39(83-21)55-19-53-25-33(43)49-17-51-35(25)55)31(61)37(63)47-7-5-23(57)45-9-11-95-96-12-10-46-24(58)6-8-48-38(64)32(62)42(3,4)16-82-94(77,78)88-92(73,74)80-14-22-30(86-90(68,69)70)28(60)40(84-22)56-20-54-26-34(44)50-18-52-36(26)56/h17-22,27-32,39-40,59-62H,5-16H2,1-4H3,(H,45,57)(H,46,58)(H,47,63)(H,48,64)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H2,43,49,51)(H2,44,50,52)(H2,65,66,67)(H2,68,69,70)/p-8/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1
InChI KeyYAISMNQCMHVVLO-ODFVJXNFSA-F