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CHEBI:139652 - ascr#21-CoA(4−)

ChEBI IDCHEBI:139652
ChEBI Nameascr#21-CoA(4−)
Stars
ASCII Nameascr#21-CoA(4-)
DefinitionAn acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of ascr#21-CoA; major species at pH 7.3.
Last Modified5 January 2021
SubmitterMichael Witting
DownloadsMolfile
FormulaC40H64N7O21P3S
Net Charge-4
Average Mass1103.969
Monoisotopic Mass1103.31108
SMILESC[C@H](CCCCCCCC/C=C/C(=O)SCCNC(=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-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
InChIInChI=1S/C40H68N7O21P3S/c1-24(64-39-27(49)19-26(48)25(2)65-39)13-11-9-7-5-6-8-10-12-14-30(51)72-18-17-42-29(50)15-16-43-37(54)34(53)40(3,4)21-63-71(60,61)68-70(58,59)62-20-28-33(67-69(55,56)57)32(52)38(66-28)47-23-46-31-35(41)44-22-45-36(31)47/h12,14,22-28,32-34,38-39,48-49,52-53H,5-11,13,15-21H2,1-4H3,(H,42,50)(H,43,54)(H,58,59)(H,60,61)(H2,41,44,45)(H2,55,56,57)/p-4/b14-12+/t24-,25+,26-,27-,28-,32-,33-,34+,38-,39-/m1/s1
InChIKeyIJFOVOXYTMJNNT-OMZVDAQLSA-J
ChEBI Ontology
Outgoing Relation(s)
ascr#21-CoA(4−) (CHEBI:139652) is a acyl-CoA(4−) (CHEBI:58342)
ascr#21-CoA(4−) (CHEBI:139652) is conjugate base of ascr#21-CoA (CHEBI:139651)
Incoming Relation(s)
ascr#21-CoA (CHEBI:139651) is conjugate acid of ascr#21-CoA(4−) (CHEBI:139652)
Synonym  Source
ascr#21-coenzyme A(4−)ChEBI
UniProt Name  Source
asc-ΔC13-CoAUniProt