EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:87704 - 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−)

ChEBI IDCHEBI:87704
ChEBI Name3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−)
Stars
ASCII Name3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
DefinitionAn acyl-CoA(4−) arising from deprotonation of phosphate and diphosphate OH groups of 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA; major species at pH 7.3.
Last Modified19 May 2016
Submitternhn
DownloadsMolfile
FormulaC48H74N7O20P3S
Net Charge-4
Average Mass1194.138
Monoisotopic Mass1193.39441
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@@]([H])([C@]([H])(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)[C@H](O)[C@@H]4OP(=O)([O-])[O-])CC[C@@]3([H])[C@]1([H])[C@H](O)C2
InChIInChI=1S/C48H78N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-31,33-34,36,38-40,44,56,58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/p-4/t25-,26?,27+,28-,29-,30+,31+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyQWTJBRPOHKIMDT-MVFHLHSISA-J
ChEBI Ontology
Outgoing Relation(s)
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:87704) is a steroidal acyl-CoA(4−) (CHEBI:131622)
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:87704) is conjugate base of 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533)
Incoming Relation(s)
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:28533) is conjugate acid of 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:87704)
Synonym  Source
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-coenzyme A(4−)ChEBI
UniProt Name  Source
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoAUniProt
Citations