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CHEBI:86414 - 3-oxocholesta-4,24-dien-26-oyl-CoA(4−)

ChEBI IDCHEBI:86414
ChEBI Name3-oxocholesta-4,24-dien-26-oyl-CoA(4−)
Stars
ASCII Name3-oxocholesta-4,24-dien-26-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxocholesta-4,24-dien-26-oyl-CoA; major species at pH 7.3.
Last Modified19 May 2016
Submitterlaimo
DownloadsMolfile
FormulaC48H70N7O18P3S
Net Charge-4
Average Mass1158.108
Monoisotopic Mass1157.37328
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@]([H])(C)CCC=C(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/C48H74N7O18P3S/c1-27(32-12-13-33-31-11-10-29-22-30(56)14-17-47(29,5)34(31)15-18-48(32,33)6)8-7-9-28(2)45(61)77-21-20-50-36(57)16-19-51-43(60)40(59)46(3,4)24-70-76(67,68)73-75(65,66)69-23-35-39(72-74(62,63)64)38(58)44(71-35)55-26-54-37-41(49)52-25-53-42(37)55/h9,22,25-27,31-35,38-40,44,58-59H,7-8,10-21,23-24H2,1-6H3,(H,50,57)(H,51,60)(H,65,66)(H,67,68)(H2,49,52,53)(H2,62,63,64)/p-4/t27-,31+,32-,33+,34+,35-,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyGPXOWXUADRQDFI-MVJCTYHBSA-J
ChEBI Ontology
Outgoing Relation(s)
3-oxocholesta-4,24-dien-26-oyl-CoA(4−) (CHEBI:86414) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3-oxocholesta-4,24-dien-26-oyl-CoA(4−) (CHEBI:86414) is conjugate base of 3-oxocholesta-4,24-dien-26-oyl-CoA (CHEBI:87141)
Incoming Relation(s)
3-oxocholesta-4,24-dien-26-oyl-CoA (CHEBI:87141) is conjugate acid of 3-oxocholesta-4,24-dien-26-oyl-CoA(4−) (CHEBI:86414)
Synonym  Source
3-oxocholesta-4,24-dien-26-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3-oxo-cholest-4,24-dien-26-oyl-CoAUniProt
Manual XrefsDatabases
CPD-13692MetaCyc