CHEBI:138376 - allocholoyl-CoA

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ChEBI Name allocholoyl-CoA ChEBI ID CHEBI:138376 Definition A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allocholic 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 C45H74N7O20P3S Net Charge 0 Average Mass 1158.093 Monoisotopic Mass 1157.39222 InChI InChI=1S/C45H74N7O20P3S/c1-23(26-7-8-27-34-28(18-31(55)45(26,27)5)44(4)12-10-25(53)16-24(44)17-29(34)54)6-9-33(57)76-15-14-47-32(56)11-13-48-41(60)38(59)43(2,3)20-69-75(66,67)72-74(64,65)68-19-30-37(71-73(61,62)63)36(58)42(70-30)52-22-51-35-39(46)49-21-50-40(35)52/h21-31,34,36-38,42,53-55,58-59H,6-20H2,1-5H3,(H,47,56)(H,48,60)(H,64,65)(H,66,67)(H2,46,49,50)(H2,61,62,63)/t23-,24-,25-,26-,27+,28+,29-,30-,31+,34+,36-,37-,38+,42-,44+,45-/m1/s1 InChIKey ZKWNOTQHFKYUNU-JGGGILNFSA-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([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)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 allocholoyl-CoA (CHEBI:138376) has functional parent allocholic acid (CHEBI:81308) allocholoyl-CoA (CHEBI:138376) is a steroidal acyl-CoA (CHEBI:52135) allocholoyl-CoA (CHEBI:138376) is conjugate acid of allocholoyl-CoA(4−) (CHEBI:137663) Incoming allocholoyl-CoA(4−) (CHEBI:137663) is conjugate base of allocholoyl-CoA (CHEBI:138376) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3α,7α,12α-trihydroxy-5α-cholan-24-oyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate} Synonym Source allocholoyl-coenzyme A ChEBI Citation Type Source 22021638 PubMed citation Europe PMC Last Modified 04 September 2017