EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87140 - 3-oxochola-4,22-dien-24-oyl-CoA

ChEBI IDCHEBI:87140
ChEBI Name3-oxochola-4,22-dien-24-oyl-CoA
Stars
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochola-4,22-dien-24-oic acid.
Last Modified24 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC45H68N7O18P3S
Net Charge0
Average Mass1120.059
Monoisotopic Mass1119.35544
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)/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKECDKXTVBMMQTC-ABDXREKHSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:87140) is a steroidal acyl-CoA (CHEBI:52135)
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)
Incoming Relation(s)
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)
Synonyms  Source
3-oxochola-4,22-dien-24-oyl-coenzyme AChEBI
3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-CoAChEBI
3-oxo-26,27-bisnorchola-4,22-dien-24-oyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-13697MetaCyc