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CHEBI:84618 - 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA

ChEBI IDCHEBI:84618
ChEBI Name3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-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-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid.
Last Modified3 February 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H64N7O19P3S
Net Charge0
Average Mass1108.004
Monoisotopic Mass1107.31905
SMILES[H][C@]1([C@]([H])(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CC[C@]2([H])[C@]1(C)CCC(=O)[C@@]2([H])CCc1cc(O)ccc1C
InChIInChI=1S/C43H64N7O19P3S/c1-23-6-8-26(51)18-25(23)7-9-27-29-11-10-28(43(29,5)14-12-30(27)52)24(2)41(57)73-17-16-45-32(53)13-15-46-39(56)36(55)42(3,4)20-66-72(63,64)69-71(61,62)65-19-31-35(68-70(58,59)60)34(54)40(67-31)50-22-49-33-37(44)47-21-48-38(33)50/h6,8,18,21-22,24,27-29,31,34-36,40,51,54-55H,7,9-17,19-20H2,1-5H3,(H,45,53)(H,46,56)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t24-,27-,28+,29-,31+,34+,35+,36-,40+,43+/m0/s1
InChIKeyPBSYGNWZDBQCKM-MMYXXXJSSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618) has functional parent 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid (CHEBI:83796)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618) is a steroidal acyl-CoA (CHEBI:52135)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618) is conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−) (CHEBI:83794)
Incoming Relation(s)
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA(4−) (CHEBI:83794) is conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA (CHEBI:84618)
Synonym  Source
3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-coenzyme AChEBI
Citations