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CHEBI:27505 - 3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA

ChEBI IDCHEBI:27505
ChEBI Name3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA
Stars
ASCII Name3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
DefinitionA steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oic acid.
Secondary ChEBI IDsCHEBI:1695, CHEBI:20217
Last Modified27 January 2016
DownloadsMolfile
FormulaC48H78N7O20P3S
Net Charge0
Average Mass1198.170
Monoisotopic Mass1197.42352
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=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/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)/t25-,27+,28-,29-,30+,31+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1
InChIKeyQVDPWQVOSKJUES-SQEGORTJSA-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).
bile acid metabolite  Metabolites of bile acids, four-ringed steroid acids formed along the cholesterol degradation pathway.
ChEBI Ontology
Outgoing Relation(s)
3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:27505) has role bile acid metabolite (CHEBI:48887)
3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:27505) has role human metabolite (CHEBI:77746)
3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:27505) has role mouse metabolite (CHEBI:75771)
3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA (CHEBI:27505) is a steroidal acyl-CoA (CHEBI:52135)
Incoming Relation(s)
(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)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonym  Source
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholest-24-enoyl-CoAKEGG COMPOUND
Manual XrefsDatabases
C05460KEGG COMPOUND