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CHEBI:86413 - 3-oxochola-4,22-dien-24-oyl-CoA(4−)

ChEBI IDCHEBI:86413
ChEBI Name3-oxochola-4,22-dien-24-oyl-CoA(4−)
Stars
ASCII Name3-oxochola-4,22-dien-24-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3.
Last Modified10 December 2024
Submitterlaimo
DownloadsMolfile
FormulaC45H64N7O18P3S
Net Charge-4
Average Mass1116.027
Monoisotopic Mass1115.32633
SMILES[H]C(=CC(=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-])[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@@]21C
InChIInChI=1S/C45H68N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h6,11,20,23-25,28-32,36-38,42,56-57H,7-10,12-19,21-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKECDKXTVBMMQTC-ABDXREKHSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:86413) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:86413) is conjugate base of 3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:87140)
Incoming Relation(s)
3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:87140) is conjugate acid of 3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:86413)
Synonyms  Source
3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-CoA(4−)SUBMITTER
3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-coenzyme A(4−)ChEBI
3-oxochola-4,22-dien-24-oyl-coenzyme A(4−)ChEBI
Manual XrefsDatabases
CPD-13697MetaCyc