CHEBI:87769 - lithocholyl-CoA

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ChEBI Name lithocholyl-CoA ChEBI ID CHEBI:87769 Definition A member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lithocholic acid. Stars This entity has been manually annotated by the ChEBI Team. 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 C45H74N7O18P3S Net Charge 0 Average Mass 1126.094 Monoisotopic Mass 1125.40239 InChI InChI=1S/C45H74N7O18P3S/c1-25(29-9-10-30-28-8-7-26-20-27(53)12-15-44(26,4)31(28)13-16-45(29,30)5)6-11-34(55)74-19-18-47-33(54)14-17-48-41(58)38(57)43(2,3)22-67-73(64,65)70-72(62,63)66-21-32-37(69-71(59,60)61)36(56)42(68-32)52-24-51-35-39(46)49-23-50-40(35)52/h23-32,36-38,42,53,56-57H,6-22H2,1-5H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t25-,26-,27-,28+,29-,30+,31+,32-,36-,37-,38+,42-,44+,45-/m1/s1 InChIKey MHVCMYOMCROIEL-FYYKUXHTSA-N SMILES [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7(CC[C@@]56[H])[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O Metabolite of Species Details Homo sapiens (NCBI:txid9606) 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): human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens). View more via ChEBI Ontology ChEBI Ontology Outgoing lithocholyl-CoA (CHEBI:87769) has functional parent lithocholic acid (CHEBI:16325) lithocholyl-CoA (CHEBI:87769) has role human metabolite (CHEBI:77746) lithocholyl-CoA (CHEBI:87769) is a choloyl-CoAs (CHEBI:23218) lithocholyl-CoA (CHEBI:87769) is conjugate acid of lithocholyl-CoA(4−) (CHEBI:87438) Incoming lithocholyl-CoA(4−) (CHEBI:87438) is conjugate base of lithocholyl-CoA (CHEBI:87769) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3α-hydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources lithocholoyl-CoA MetaCyc lithocholoyl-coenzyme A ChEBI lithocholyl-coenzyme A ChEBI Manual Xref Database CPD-10557 MetaCyc View more database links Citation Type Source 11980911 PubMed citation Europe PMC Last Modified 02 September 2015