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

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ChEBI Name 3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−)
ChEBI ID CHEBI:87704
ChEBI ASCII Name 3alpha,7alpha-dihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA(4-)
Definition An 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.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Nevila Nouspikel
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C48H74N7O20P3S
Net Charge -4
Average Mass 1194.125
Monoisotopic Mass 1193.39441
InChI InChI=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
InChIKey QWTJBRPOHKIMDT-MVFHLHSISA-J
SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C(C)C(CC[C@]([C@@]4([C@]5(CC[C@@]6([C@]7(CC[C@H](C[C@]7(C[C@H]([C@]6([C@@]5(CC4)[H])[H])O)[H])O)C)[H])C)[H])(C)[H])=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
ChEBI Ontology
Outgoing 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 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)
Synonyms Sources
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-CoA UniProt
3α,7α-dihydroxy-24-oxo-5β-cholestan-26-oyl-coenzyme A(4−) ChEBI
Citation Type Source
11146090 PubMed citation SUBMITTER
Last Modified
19 May 2016