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CHEBI:136703 - 3-oxocholan-24-oyl-CoA(4−)

ChEBI IDCHEBI:136703
ChEBI Name3-oxocholan-24-oyl-CoA(4−)
Stars
ASCII Name3-oxocholan-24-oyl-CoA(4-)
DefinitionA steroidal acyl-CoA(4−) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3.
Last Modified30 April 2018
Submitternhn
DownloadsMolfile
FormulaC45H68N7O18P3S
Net Charge-4
Average Mass1120.059
Monoisotopic Mass1119.35763
SMILES[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)[C@H](O)[C@@H]5OP(=O)([O-])[O-])[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2
InChIInChI=1S/C45H72N7O18P3S/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/h23-26,28-32,36-38,42,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t25-,26-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyURZYEVFFDFMJGU-BEVXJUHISA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxocholan-24-oyl-CoA(4−) (CHEBI:136703) is a 3-oxo bile acid CoA thioester(4−) (CHEBI:138843)
3-oxocholan-24-oyl-CoA(4−) (CHEBI:136703) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3-oxocholan-24-oyl-CoA(4−) (CHEBI:136703) is conjugate base of 3-oxocholan-24-oyl-CoA (CHEBI:137539)
Incoming Relation(s)
3-oxocholan-24-oyl-CoA (CHEBI:137539) is conjugate acid of 3-oxocholan-24-oyl-CoA(4−) (CHEBI:136703)
Synonyms  Source
3-oxo-LC-CoA(4−)SUBMITTER
3-oxo-lithocholyl-CoA(4−)SUBMITTER
3-ketolithocholoyl-CoA(4−)ChEBI
3-dehydrolithocholoyl-CoA(4−)ChEBI
UniProt Name  Source
3-oxocholan-24-oyl-CoAUniProt
Manual XrefsDatabases
CPD-18823MetaCyc
Citations