CHEBI:62209 - CoA-disulfide(8−)

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ChEBI Name CoA-disulfide(8−)
ChEBI ID CHEBI:62209
ChEBI ASCII Name CoA-disulfide(8-)
Definition An organophosphate oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of CoA-disulfide; major species at pH 7.3.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C42H62N14O32P6S2
Net Charge -8
Average Mass 1524.98900
Monoisotopic Mass 1524.15656
InChI 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
InChIKey YAISMNQCMHVVLO-ODFVJXNFSA-F
SMILES CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](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)n1cnc2c(N)ncnc12
ChEBI Ontology
Outgoing CoA-disulfide(8−) (CHEBI:62209) is a organophosphate oxoanion (CHEBI:58945)
CoA-disulfide(8−) (CHEBI:62209) is conjugate base of CoA-disulfide (CHEBI:16161)
Incoming CoA-disulfide (CHEBI:16161) is conjugate acid of CoA-disulfide(8−) (CHEBI:62209)
Synonyms Sources
CoA disulfide(8−) ChEBI
CoA-disulfide UniProt
CoA-disulfide octaanion ChEBI
coenzyme A disulfide ChEBI
coenzyme A disulfide octaanion ChEBI
coenzyme A disulfide(8−) ChEBI
Last Modified
01 June 2011