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

ChEBI IDCHEBI:27458
ChEBI Name3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA
Stars
ASCII Name3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
DefinitionA cholestanoyl-CoA formed by thioester linkage between 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid and coenzyme A.
Secondary ChEBI IDsCHEBI:1691, CHEBI:20213
Last Modified27 January 2016
DownloadsMolfile
FormulaC48H80N7O21P3S
Net Charge0
Average Mass1216.185
Monoisotopic Mass1215.43408
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([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]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyPXHZOQNODUPJKC-YZBUYOTGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Mus musculus (ncbitaxon:10090) - PubMed (19425150) Source: BioModels - MODEL1507180067
Roles Classification
Chemical Role:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
Biological Roles:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
bile acid metabolite  Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
(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  Source
3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoAKEGG COMPOUND
3alpha,7alpha,12alpha,24zeta-Tetrahydroxy-5beta-cholestanoyl-CoAKEGG COMPOUND
3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-coenzyme AChEBI
Manual XrefsDatabases
C05450KEGG COMPOUND