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CHEBI:52050 - (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA

ChEBI IDCHEBI:52050
ChEBI Name(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA
Stars
ASCII Name(24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA
DefinitionAn acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid.
Last Modified21 July 2010
SubmitterKristian Axelsen
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)CC[C@@H](O)[C@@H](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-MTLGCJAASA-N
Roles Classification
Chemical Roles:
acyl donor  Any donor that can transfer acyl groups between molecular entities.
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)
(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:52050) has functional parent 3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oic acid (CHEBI:48742)
(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)
(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:52050) is conjugate acid of (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:59807)
Incoming Relation(s)
(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA(4−) (CHEBI:59807) is conjugate base of (24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl-CoA (CHEBI:52050)
IUPAC Name 
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-{[(24R,25R)-3α,7α,12α,24-tetrahydroxy-5β-cholestan-26-oyl]sulfanyl}ethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}
Synonym  Source
(24R,25R)-3alpha,7alpha,12alpha,24-Tetrahydroxy-5beta-cholestanoyl-CoASUBMITTER
Manual XrefsDatabases
C15614KEGG COMPOUND