CHEBI:27379 - 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA

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ChEBI Name 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA ChEBI ID CHEBI:27379 ChEBI ASCII Name 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA Definition A cholestanoyl-CoA formed by thioester linkage between 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oic acid and coenzyme A. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:1693, CHEBI:20214 Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C48H78N7O21P3S Net Charge 0 Average Mass 1214.15400 Monoisotopic Mass 1213.41843 InChI InChI=1S/C48H78N7O21P3S/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/h22-30,32-34,36,38-40,44,56,58-59,61-62H,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+,32-,33-,34+,36+,38-,39-,40+,44-,47+,48-/m1/s1 InChIKey AWLXQJGPNLCTLM-YFXOTMPNSA-N SMILES [H][C@@](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]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). View more via ChEBI Ontology ChEBI Ontology Outgoing 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379) has role mouse metabolite (CHEBI:75771) 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379) is a cholestanoyl-CoA (CHEBI:23197) 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379) is conjugate acid of 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507) Incoming 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA(4−) (CHEBI:58507) is conjugate base of 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-CoA (CHEBI:27379) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} Synonyms Sources 3α,7α,12α-trihydroxy-24-oxo-5β-cholestan-26-oyl-coenzyme A ChEBI 3alpha,7alpha,12alpha-Trihydroxy-24-oxo-5beta-cholestanoyl-CoA KEGG COMPOUND 3alpha,7alpha,12alpha-Trihydroxy-5beta-24-oxocholestanoyl-CoA KEGG COMPOUND Manual Xref Database C05467 KEGG COMPOUND View more database links Last Modified 27 January 2016