CHEBI:27458 - 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA
ChEBI ID CHEBI:27458
ChEBI ASCII Name 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
Definition A cholestanoyl-CoA formed by thioester linkage between 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid and coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20213, CHEBI:1691
Supplier Information
Download Molfile XML SDF
Formula C48H80N7O21P3S
Net Charge 0
Average Mass 1216.16900
Monoisotopic Mass 1215.43408
InChI InChI=1S/C48H80N7O21P3S/c1-24(28-8-9-29-36-30(19-34(59)48(28,29)6)47(5)13-11-27(56)17-26(47)18-32(36)58)7-10-31(57)25(2)45(64)80-16-15-50-35(60)12-14-51-43(63)40(62)46(3,4)21-73-79(70,71)76-78(68,69)72-20-33-39(75-77(65,66)67)38(61)44(74-33)55-23-54-37-41(49)52-22-53-42(37)55/h22-34,36,38-40,44,56-59,61-62H,7-21H2,1-6H3,(H,50,60)(H,51,63)(H,68,69)(H,70,71)(H2,49,52,53)(H2,65,66,67)/t24-,25?,26+,27-,28-,29+,30+,31?,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKey PXHZOQNODUPJKC-YZBUYOTGSA-N
SMILES [H][C@@](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]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
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txid9606) See: DOI
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
bile acid metabolite
Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27458) has role bile acid metabolite (CHEBI:48887)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27458) has role human metabolite (CHEBI:77746)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27458) has role mouse metabolite (CHEBI:75771)
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27458) is a cholestanoyl-CoA (CHEBI:23197)
Incoming (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:52050) is a 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27458)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms Sources
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-coenzyme A ChEBI
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoA KEGG COMPOUND
3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoA KEGG COMPOUND
Manual Xref Database
C05450 KEGG COMPOUND
View more database links
Last Modified
27 January 2016