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CHEBI:136759 - (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−)

ChEBI IDCHEBI:136759
ChEBI Name(22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−)
Stars
ASCII Name(22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-)
DefinitionA steroidal acyl-CoA(4−) arising from deprotonation of the phosphate and diphosphate OH groups of (22E)-3-oxo-chola-4,22-dien-24-oyl-CoA; major species at pH 7.3.
Last Modified16 June 2022
Submitternhn
DownloadsMolfile
FormulaC45H64N7O18P3S
Net Charge-4
Average Mass1116.027
Monoisotopic Mass1115.32633
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(C)/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-]
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/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKECDKXTVBMMQTC-FZQSAGNESA-J
ChEBI Ontology
Outgoing Relation(s)
(22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759) is a steroidal acyl-CoA(4−) (CHEBI:131622)
(22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759) is conjugate base of (22E)-3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:137643)
Incoming Relation(s)
3-oxo-chol-4-ene-(22R)-hydroxy-24-oyl-CoA(4−) (CHEBI:192383) has functional parent (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759)
3-oxo-chol-4-ene-(22S)-hydroxy-24-oyl-CoA(4−) (CHEBI:192468) has functional parent (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759)
(22E)-3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:137643) is conjugate acid of (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4−) (CHEBI:136759)
Synonym  Source
3-oxochola-4,22-dien-24-oyl-CoA(4−)SUBMITTER
UniProt Name  Source
(22E)-3-oxochola-4,22-dien-24-oyl-CoAUniProt
Citations