CHEBI:138379 - ursodeoxycholoyl-CoA

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ChEBI Name ursodeoxycholoyl-CoA ChEBI ID CHEBI:138379 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 ursodeoxycholic acid. Stars This entity has been manually annotated by the ChEBI Team. Secondary ChEBI IDs CHEBI:81277 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 C45H74N7O19P3S Net Charge 0 Average Mass 1142.094 Monoisotopic Mass 1141.39731 InChI InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 InChIKey IIWDDMINEZBCTG-AIDYBKPZSA-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(C[C@@H]([C@@]56[H])O)[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 Roles Classification Chemical Role(s): acyl donor Any donor that can transfer acyl groups between molecular entities. (via acyl-CoA ) View more via ChEBI Ontology ChEBI Ontology Outgoing ursodeoxycholoyl-CoA (CHEBI:138379) has functional parent ursodeoxycholic acid (CHEBI:9907) ursodeoxycholoyl-CoA (CHEBI:138379) is a choloyl-CoAs (CHEBI:23218) ursodeoxycholoyl-CoA (CHEBI:138379) is conjugate acid of ursodeoxycholoyl-CoA(4−) (CHEBI:137679) Incoming ursodeoxycholoyl-CoA(4−) (CHEBI:137679) is conjugate base of ursodeoxycholoyl-CoA (CHEBI:138379) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3α,7β-dihydroxy-5β-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources 3alpha,7beta-Dihydroxy-5beta-cholanoyl-CoA KEGG COMPOUND ursodeoxycholoyl-coenzyme A ChEBI Manual Xref Database C17689 KEGG COMPOUND View more database links Citation Type Source 22021638 PubMed citation Europe PMC Last Modified 09 January 2018