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

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ChEBI Name 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA
ChEBI ID CHEBI:84617
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information No supplier information found for this compound.
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Formula C43H64N7O18P3S
Net Charge 0
Average Mass 1091.99100
Monoisotopic Mass 1091.32414
InChI InChI=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
InChIKey NNUYEQLFHWCXPC-ZKTJOKCMSA-N
SMILES C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 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 A ChEBI
Registry Number Type Source
22568818 Reaxys Registry Number Reaxys
Citation Type Source
21987574 PubMed citation Europe PMC
Last Modified
02 February 2015