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CHEBI:85547 - 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−)

ChEBI IDCHEBI:85547
ChEBI Name9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−)
Stars
ASCII Name9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4-)
DefinitionAn acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dienoyl-CoA; major species at pH 7.3.
Last Modified25 July 2017
Submitternhn
DownloadsMolfile
FormulaC43H60N7O19P3S
Net Charge-4
Average Mass1103.972
Monoisotopic Mass1103.28995
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)/p-4/t23-,26+,27-,28-,29+,32+,33+,34-,38+,41+,42-,43+/m0/s1
InChIKeyLADHGLGIICSZTL-ISEMAQJJSA-J
ChEBI Ontology
Outgoing Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA(4−) (CHEBI:85547) is a steroidal acyl-CoA(4−) (CHEBI:131622)
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)
Incoming Relation(s)
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)
Synonym  Source
9α-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
9α-hydroxy-3-oxochola-1,4-dien-22-oyl-CoAUniProt
Manual XrefsDatabases
CPD-13743MetaCyc
Citations