CHEBI:139652 - ascr#21-CoA(4−)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name ascr#21-CoA(4−)
ChEBI ID CHEBI:139652
ChEBI ASCII Name ascr#21-CoA(4-)
Definition An acyl-CoA(4−) obtained by deprotonation of the phosphate and diphosphate groups of ascr#21-CoA; major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Michael Witting
Supplier Information
Download Molfile XML SDF
Formula C40H64N7O21P3S
Net Charge -4
Average Mass 1103.960
Monoisotopic Mass 1103.31108
InChI InChI=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
InChIKey IJFOVOXYTMJNNT-OMZVDAQLSA-J
SMILES C[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]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
ChEBI Ontology
Outgoing 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 ascr#21-CoA (CHEBI:139651) is conjugate acid of ascr#21-CoA(4−) (CHEBI:139652)
Synonyms Sources
asc-ΔC13-CoA UniProt
ascr#21-coenzyme A(4−) ChEBI
Last Modified
05 January 2021