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CHEBI:84617 - 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA

ChEBI IDCHEBI:84617
ChEBI Name3-oxo-23,24-bisnorchola-1,4-dien-22-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-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
Last Modified2 February 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H64N7O18P3S
Net Charge0
Average Mass1092.005
Monoisotopic Mass1091.32414
SMILES[H][C@@]12CCC3=CC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(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/C43H64N7O18P3S/c1-23(27-8-9-28-26-7-6-24-18-25(51)10-13-42(24,4)29(26)11-14-43(27,28)5)40(56)72-17-16-45-31(52)12-15-46-38(55)35(54)41(2,3)20-65-71(62,63)68-70(60,61)64-19-30-34(67-69(57,58)59)33(53)39(66-30)50-22-49-32-36(44)47-21-48-37(32)50/h10,13,18,21-23,26-30,33-35,39,53-54H,6-9,11-12,14-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t23-,26-,27+,28-,29-,30+,33+,34+,35-,39+,42-,43+/m0/s1
InChIKeyNNUYEQLFHWCXPC-ZKTJOKCMSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:84617) is a steroidal acyl-CoA (CHEBI:52135)
3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:84617) is conjugate acid of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−) (CHEBI:83793)
Incoming Relation(s)
3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−) (CHEBI:83793) is conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:84617)
Synonym  Source
3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme AChEBI
Registry NumbersSources
Reaxys:22568818Reaxys
Citations