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CHEBI:86293 - 3,22-dioxochol-4-en-24-oyl-CoA

Default Structure
ChEBI IDCHEBI:86293
ChEBI Name3,22-dioxochol-4-en-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 3,22-dioxochol-4-en-24-oic acid.
Last Modified2 July 2015
SubmitterSteve
DownloadsMolfile
FormulaC45H68N7O19P3S
Net Charge0
Average Mass1136.058
Monoisotopic Mass1135.35035
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(=O)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
InChIInChI=1S/C45H68N7O19P3S/c1-24(28-8-9-29-27-7-6-25-18-26(53)10-13-44(25,4)30(27)11-14-45(28,29)5)31(54)19-34(56)75-17-16-47-33(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-32-37(70-72(60,61)62)36(57)42(69-32)52-23-51-35-39(46)49-22-50-40(35)52/h18,22-24,27-30,32,36-38,42,57-58H,6-17,19-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,27-,28+,29-,30-,32+,36+,37+,38-,42+,44-,45+/m0/s1
InChIKeyMUOUYOUSQGFFIP-GDRSPGQTSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3,22-dioxochol-4-en-24-oyl-CoA (CHEBI:86293) is a steroidal acyl-CoA (CHEBI:52135)
3,22-dioxochol-4-en-24-oyl-CoA (CHEBI:86293) is conjugate acid of 3,22-dioxochol-4-en-24-oyl-CoA(4−) (CHEBI:86014)
Incoming Relation(s)
3,22-dioxochol-4-en-24-oyl-CoA(4−) (CHEBI:86014) is conjugate base of 3,22-dioxochol-4-en-24-oyl-CoA (CHEBI:86293)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3,22-dioxochol-4-en-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
3,22-diketochol-4-en-24-oyl-CoAChEBI
3,22-diketochol-4-en-24-oyl-coenzyme AChEBI
3,22-dioxochol-4-en-24-oyl-coenzyme AChEBI
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CPD-13699MetaCyc