EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:16161 - CoA-disulfide

ChEBI IDCHEBI:16161
ChEBI NameCoA-disulfide
Stars
DefinitionAn organic disulfide obtained via oxidative dimerisation of coenzyme A.
Secondary ChEBI IDsCHEBI:3772, CHEBI:13296, CHEBI:20880
Last Modified3 August 2014
DownloadsMolfile
FormulaC42H70N14O32P6S2
Net Charge0
Average Mass1533.066
Monoisotopic Mass1532.21477
SMILESCC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[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](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=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
InChIKeyYAISMNQCMHVVLO-ODFVJXNFSA-N
ChEBI Ontology
Outgoing Relation(s)
CoA-disulfide (CHEBI:16161) is a organic disulfide (CHEBI:35489)
CoA-disulfide (CHEBI:16161) is conjugate acid of CoA-disulfide(8−) (CHEBI:62209)
Incoming Relation(s)
CoA-disulfide(8−) (CHEBI:62209) is conjugate base of CoA-disulfide (CHEBI:16161)
Synonyms  Source
CoA disulfideChEBI
Coenzyme A disulfideChemIDplus
(CoA)2ChEBI
Manual XrefsDatabases
C02015KEGG COMPOUND
Registry NumbersSources
Reaxys:4872608Reaxys
CAS:31664-36-5ChemIDplus
Citations