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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α,12α-trihydroxy-5β-cholest-24-en-26-oyl-CoA
ChEBI ID CHEBI:27505
ChEBI ASCII Name 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA
Definition A 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.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:1695, CHEBI:20217
Supplier Information
Download Molfile XML SDF
Formula C48H78N7O20P3S
Net Charge 0
Average Mass 1198.15400
Monoisotopic Mass 1197.42352
InChI InChI=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
InChIKey QVDPWQVOSKJUES-SQEGORTJSA-N
SMILES [H][C@@](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]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:txidtxid10090) Source: BioModels - MODEL1507180067 See: PubMed
Homo sapiens (NCBI:txidtxid9606) 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-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 (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-CoA KEGG COMPOUND
Manual Xref Database
C05460 KEGG COMPOUND
View more database links
Last Modified
27 January 2016