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CHEBI:85907 - 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA

ChEBI IDCHEBI:85907
ChEBI Name9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA
Stars
ASCII Name9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
Last Modified1 June 2015
SubmitterSteve
DownloadsMolfile
FormulaC43H64N7O19P3S
Net Charge0
Average Mass1108.004
Monoisotopic Mass1107.31905
SMILES[H][C@@]12CC[C@]([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]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
InChIInChI=1S/C43H64N7O19P3S/c1-23(26-8-9-27-28-7-6-24-18-25(51)10-12-42(24,5)43(28,57)14-13-41(26,27)4)39(56)73-17-16-45-30(52)11-15-46-37(55)34(54)40(2,3)20-66-72(63,64)69-71(61,62)65-19-29-33(68-70(58,59)60)32(53)38(67-29)50-22-49-31-35(44)47-21-48-36(31)50/h10,12,18,21-23,26-29,32-34,38,53-54,57H,6-9,11,13-17,19-20H2,1-5H3,(H,45,52)(H,46,55)(H,61,62)(H,63,64)(H2,44,47,48)(H2,58,59,60)/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1
InChIKeyLADHGLGIICSZTL-ISEMAQJJSA-N
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
ChEBI Ontology
Outgoing Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:85907) is a steroidal acyl-CoA (CHEBI:52135)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:85907) is conjugate acid of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−) (CHEBI:85547)
Incoming Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−) (CHEBI:85547) is conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA (CHEBI:85907)
Synonym  Source
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme AChEBI
Manual XrefsDatabases
CPD-13743MetaCyc
Citations