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CHEBI:50111 - deoxycholoyl-CoA
| Formula | C45H74N7O19P3S |
| Net Charge | 0 |
| Average Mass | 1142.106 |
| Monoisotopic Mass | 1141.39730 |
| SMILES | [H][C@]12CC[C@]3([H])[C@]([H])(C[C@H](O)[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@]([H])(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)O)[C@@]1(C)CC[C@@H](O)C2 |
| 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 |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 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 Relation(s) |
| 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 | Source |
|---|---|
| deoxycholoyl-coenzyme A | ChEBI |
| deoxycholyl-CoA | ChEBI |
| deoxycholyl-coenzyme A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| C15560 | KEGG COMPOUND |
| Citations |
|---|