CHEBI:15493 - 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA

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ChEBI Name 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA
ChEBI ID CHEBI:15493
ChEBI ASCII Name 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl-CoA
Definition A cholestanoyl-CoA formed by thioester linkage between 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid and coenzyme A.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1699, CHEBI:11899, CHEBI:20222
Supplier Information
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Formula C48H80N7O20P3S
Net Charge 0
Average Mass 1200.17126
Monoisotopic Mass 1199.43917
InChI InChI=1S/C48H80N7O20P3S/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/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
InChIKey MNYDLIUNNOCPHG-TUTZYBGQSA-N
SMILES [H][C@@](C)(CCCC(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
Roles Classification
Chemical Role(s): acyl donor
Any donor that can transfer acyl groups between molecular entities.
(via acyl-CoA )
Biological Role(s): mouse metabolite
Any mammalian metabolite produced during a metabolic reaction in a mouse (Mus musculus).
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) has functional parent 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) has role metabolite (CHEBI:25212)
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) has role mouse metabolite (CHEBI:75771)
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) is a cholestanoyl-CoA (CHEBI:23197)
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) is conjugate acid of 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:63001)
Incoming (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:37642) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493)
(25S)-3α,7α,12α-trihydroxy-5β-cholestanoyl-CoA (CHEBI:37643) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493)
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:63001) is conjugate base of 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493)
IUPAC Name
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}
Synonyms Sources
3,7,12-Trihydroxy-5beta-cholestanoyl-CoA ChemIDplus
3,7,12-Trihydroxycholestan-26-oyl-coa ChemIDplus
3,7,12-trihydroxycoprostanoyl-CoA ChEBI
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-oyl- ChemIDplus
3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-coenzyme A ChEBI
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoyl-CoA KEGG COMPOUND
3α,7α,12α-trihydroxycoprostanoyl-CoA ChEBI
S-(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestane-26-thioate ChemIDplus
S-(3α,7α,12α-trihydroxy-5β-cholestanoyl)-coenzyme A JCBN
THCA-CoA ChEBI
Thca-CoA ChemIDplus
trihydroxycoprostanoyl-CoA ChEBI
Manual Xref Database
C04760 KEGG COMPOUND
View more database links
Registry Number Type Source
57458-60-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
12966071 PubMed citation Europe PMC
1351423 PubMed citation Europe PMC
3183523 PubMed citation Europe PMC
8301225 PubMed citation Europe PMC
8694830 PubMed citation Europe PMC
Last Modified
07 January 2019
General Comment
2011-05-31 A bile acid intermediate.