CHEBI:137532 - 3-oxochenodeoxycholoyl-CoA

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ChEBI Name 3-oxochenodeoxycholoyl-CoA ChEBI ID CHEBI:137532 Definition A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxochenodeoxycholic 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 C45H72N7O19P3S Net Charge 0 Average Mass 1140.078 Monoisotopic Mass 1139.38166 InChI InChI=1S/C45H72N7O19P3S/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/h22-25,27-31,34,36-38,42,54,57-58H,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+,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1 InChIKey DDGZATCAACOBPH-LDYZKSDSSA-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(CCC(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 3-oxochenodeoxycholoyl-CoA (CHEBI:137532) has functional parent chenodeoxycholic acid (CHEBI:16755) 3-oxochenodeoxycholoyl-CoA (CHEBI:137532) is a choloyl-CoAs (CHEBI:23218) 3-oxochenodeoxycholoyl-CoA (CHEBI:137532) is conjugate acid of 3-oxochenodeoxycholoyl-CoA(4−) (CHEBI:136698) Incoming 3-oxochenodeoxycholoyl-CoA(4−) (CHEBI:136698) is conjugate base of 3-oxochenodeoxycholoyl-CoA (CHEBI:137532) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3α,7α-hydroxy-3-oxo-5β-cholan-24-oyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources 3-oxo-CDC-CoA ChEBI 3-oxo-chenodeoxycholoyl-CoA ChEBI 3α,7α-hydroxy-3-oxo-5β-cholan-24-oyl-CoA ChEBI 7α-dihydroxy-3-oxo-5β-cholanoyl-CoA MetaCyc Manual Xref Database CPD-18819 MetaCyc View more database links Citation Type Source 23836456 PubMed citation Europe PMC Last Modified 26 June 2017