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Substance Name: Coenzyme A-glutathione mixed disulfide
RN: 6477-52-7
InChIKey: NHQCEPFESIDXOG-JHKACSFWSA-N

Molecular Formula

  • C31-H51-N10-O22-P3-S2

Molecular Weight

  • 1072.8459
 
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Names and Synonyms

Name of Substance

  • Coenzyme A-glutathione mixed disulfide

Synonyms

  • Coassg
  • Glutathione-coa mixed disulfide

Systematic Name

  • Glycine, N-(3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)dithio)-N-L-gamma-glutamyl-L-alanyl)-, 5'-ester with adenosine 5'-(trihydrogen diphosphate) 3'-(dihydrogen phosphate)

Registry Numbers

CAS Registry Number

  • 6477-52-7

System Generated Number

  • 0006477527

Structure Descriptors

InChI

1S/C31H51N10O22P3S2/c1-31(2,12-42)24(27(48)36-6-5-18(43)35-7-8-67-68-11-16(33)28(49)40(9-20(45)46)19(44)4-3-15(32)30(50)51)62-66(57,58)63-65(55,56)59-10-17-23(61-64(52,53)54)22(47)29(60-17)41-14-39-21-25(34)37-13-38-26(21)41/h13-17,22-24,29,42,47H,3-12,32-33H2,1-2H3,(H,35,43)(H,36,48)(H,45,46)(H,50,51)(H,55,56)(H,57,58)(H2,34,37,38)(H2,52,53,54)/t15-,16-,17+,22+,23+,24?,29+/m0/s1

InChIKey

NHQCEPFESIDXOG-JHKACSFWSA-N

Smiles

CC(C)(CO)C(C(=O)NCCC(=O)NCCSSC[C@@H](C(=O)N(CC(=O)O)C(=O)CC[C@@H](C(=O)O)N)N)OP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O