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CHEBI:137643 - (22E)-3-oxochola-4,22-dien-24-oyl-CoA

ChEBI IDCHEBI:137643
ChEBI Name(22E)-3-oxochola-4,22-dien-24-oyl-CoA
Stars
ASCII Name(22E)-3-oxochola-4,22-dien-24-oyl-CoA
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (22E)-3-oxochola-4,22-dien-24-oic acid.
Last Modified4 July 2017
SubmitterSteve
DownloadsMolfile
FormulaC45H68N7O18P3S
Net Charge0
Average Mass1120.059
Monoisotopic Mass1119.35544
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)/b11-6+/t25-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1
InChIKeyKECDKXTVBMMQTC-FZQSAGNESA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
(22E)-3-oxochola-4,22-dien-24-oyl-CoA (CHEBI:137643) is a steroidal acyl-CoA (CHEBI:52135)
(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)
Incoming Relation(s)
(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)
Synonym  Source
3-oxochola-4,22-dien-24-oyl-CoAChEBI