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CHEBI:27403 - 3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA

ChEBI IDCHEBI:27403
ChEBI Name3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA
Stars
ASCII Name3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA
DefinitionA cholestanoyl-CoA formed by thioester linkage between 3α,7α,24-trihydroxy-5β-cholestanoic acid and coenzyme A.
Secondary ChEBI IDsCHEBI:1701, CHEBI:20225
Last Modified27 January 2016
DownloadsMolfile
FormulaC48H80N7O20P3S
Net Charge0
Average Mass1200.186
Monoisotopic Mass1199.43917
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/C48H80N7O20P3S/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/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26?,27+,28-,29-,30+,31+,32?,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeySZBMUAIJWNJARR-LUAYSRQUSA-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:
mouse metabolite  Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27403) has functional parent 3α,7α,24-trihydroxy-5β-cholestan-26-oic acid (CHEBI:48736)
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27403) has role human metabolite (CHEBI:77746)
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27403) has role mouse metabolite (CHEBI:75771)
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:27403) is a cholestanoyl-CoA (CHEBI:23197)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,24-trihydroxy-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms  Source
3alpha,7alpha,24-Trihydroxy-5beta-cholestanoyl-CoAKEGG COMPOUND
3α,7α,24-trihydroxy-5β-cholestan-26-oyl-coenzyme AChEBI
Manual XrefsDatabases
C05448KEGG COMPOUND