CHEBI:50111 - deoxycholoyl-CoA

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ChEBI Name deoxycholoyl-CoA ChEBI ID CHEBI:50111 Definition A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of deoxycholic 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 1142.09212 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-SIQRDODDSA-N SMILES [H][C@@](C)(CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C 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 deoxycholoyl-CoA (CHEBI:50111) has functional parent coenzyme A (CHEBI:15346) deoxycholoyl-CoA (CHEBI:50111) has functional parent deoxycholic acid (CHEBI:28834) deoxycholoyl-CoA (CHEBI:50111) is a steroidal acyl-CoA (CHEBI:52135) deoxycholoyl-CoA (CHEBI:50111) is conjugate acid of deoxycholoyl-CoA(4−) (CHEBI:58810) Incoming deoxycholoyl-CoA(4−) (CHEBI:58810) is conjugate base of deoxycholoyl-CoA (CHEBI:50111) IUPAC Name 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3α,12α-dihydroxy-5β-cholan-24-oyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} Synonyms Sources deoxycholoyl-coenzyme A ChEBI deoxycholyl-CoA ChEBI deoxycholyl-coenzyme A ChEBI Manual Xref Database C15560 KEGG COMPOUND View more database links Citation Type Source 6639941 PubMed citation Europe PMC Last Modified 04 August 2014