CHEBI:16161 - CoA-disulfide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name CoA-disulfide
ChEBI ID CHEBI:16161
Definition An organic disulfide obtained via oxidative dimerisation of coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3772, CHEBI:13296, CHEBI:20880
Supplier Information
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Formula C42H70N14O32P6S2
Net Charge 0
Average Mass 1533.05200
Monoisotopic Mass 1532.21477
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)/t21-,22-,27-,28-,29-,30-,31+,32+,39-,40-/m1/s1
InChIKey YAISMNQCMHVVLO-ODFVJXNFSA-N
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 (CHEBI:16161) is a organic disulfide (CHEBI:35489)
CoA-disulfide (CHEBI:16161) is conjugate acid of CoA-disulfide(8−) (CHEBI:62209)
Incoming CoA-disulfide(8−) (CHEBI:62209) is conjugate base of CoA-disulfide (CHEBI:16161)
Synonyms Sources
(CoA)2 ChEBI
CoA disulfide ChEBI
Coenzyme A disulfide ChemIDplus
Manual Xref Database
C02015 KEGG COMPOUND
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Registry Numbers Types Sources
31664-36-5 CAS Registry Number ChemIDplus
4872608 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
410791 PubMed citation Europe PMC
7007371 PubMed citation Europe PMC
8324473 PubMed citation Europe PMC
9488707 PubMed citation Europe PMC
Last Modified
04 August 2014