CHEBI:138377 - allodeoxycholoyl-CoA

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ChEBI Name allodeoxycholoyl-CoA ChEBI ID CHEBI:138377 Definition A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of allodeoxycholic 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 C45H74N7O19P3S Net Charge 0 Average Mass 1142.094 Monoisotopic Mass 1141.39731 InChI InChI=1S/C45H74N7O19P3S/c1-24(28-9-10-29-27-8-7-25-18-26(53)12-14-44(25,4)30(27)19-32(54)45(28,29)5)6-11-34(56)75-17-16-47-33(55)13-15-48-41(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/h22-32,36-38,42,53-54,57-58H,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-,32+,36-,37-,38+,42-,44+,45-/m1/s1 InChIKey YTGXPYMXYISPEB-OYTCJBBASA-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(CC[C@@]56[H])[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 allodeoxycholoyl-CoA (CHEBI:138377) has functional parent allodeoxycholic acid (CHEBI:81276) allodeoxycholoyl-CoA (CHEBI:138377) is a steroidal acyl-CoA (CHEBI:52135) allodeoxycholoyl-CoA (CHEBI:138377) is conjugate acid of allodeoxycholoyl-CoA(4−) (CHEBI:137664) Incoming allodeoxycholoyl-CoA(4−) (CHEBI:137664) is conjugate base of allodeoxycholoyl-CoA (CHEBI:138377) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5α-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonym Source allodeoxycholoyl-coenzyme A ChEBI Citation Type Source 22021638 PubMed citation Europe PMC Last Modified 04 September 2017