CHEBI:52432 - (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA

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ChEBI Name (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA
ChEBI ID CHEBI:52432
ChEBI ASCII Name (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Kristian Axelsen
Supplier Information
Download Molfile XML SDF
Formula C48H78N7O20P3S
Net Charge 0
Average Mass 1198.15400
Monoisotopic Mass 1197.42352
InChI InChI=1S/C48H78N7O20P3S/c1-25(29-10-11-30-36-31(20-34(58)48(29,30)6)47(5)14-12-28(56)18-27(47)19-32(36)57)8-7-9-26(2)45(63)79-17-16-50-35(59)13-15-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-33-39(74-76(64,65)66)38(60)44(73-33)55-24-54-37-41(49)52-23-53-42(37)55/h9,23-25,27-34,36,38-40,44,56-58,60-61H,7-8,10-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/b26-9+/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey QVDPWQVOSKJUES-JMOYVIBVSA-N
SMILES [H][C@@](C)(CC\C=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]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): bile acid metabolite
Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
(via 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA )
human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
(via 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA )
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
(via 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432) has role bile acid metabolite (CHEBI:48887)
(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432) is a 3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:27505)
(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432) is conjugate acid of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−) (CHEBI:59879)
Incoming (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA(4−) (CHEBI:59879) is conjugate base of (24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:52432)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24E)-3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Last Modified
27 July 2010