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CHEBI:15540 - sinapoyl-CoA
| Formula | C32H46N7O20P3S |
| Net Charge | 0 |
| Average Mass | 973.738 |
| Monoisotopic Mass | 973.17312 |
| SMILES | COc1cc(/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O |
| InChI | InChI=1S/C32H46N7O20P3S/c1-32(2,27(44)30(45)35-8-7-21(40)34-9-10-63-22(41)6-5-17-11-18(53-3)24(42)19(12-17)54-4)14-56-62(51,52)59-61(49,50)55-13-20-26(58-60(46,47)48)25(43)31(57-20)39-16-38-23-28(33)36-15-37-29(23)39/h5-6,11-12,15-16,20,25-27,31,42-44H,7-10,13-14H2,1-4H3,(H,34,40)(H,35,45)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t20-,25-,26-,27+,31-/m1/s1 |
| InChIKey | RBFUWESMWRUGFY-GSNIOFLCSA-N |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| sinapoyl-CoA (CHEBI:15540) has functional parent coenzyme A (CHEBI:15346) |
| sinapoyl-CoA (CHEBI:15540) is a trans-2-enoyl-CoA (CHEBI:50998) |
| sinapoyl-CoA (CHEBI:15540) is a monounsaturated fatty acyl-CoA (CHEBI:139575) |
| sinapoyl-CoA (CHEBI:15540) is conjugate acid of sinapoyl-CoA(4−) (CHEBI:57393) |
| Incoming Relation(s) |
| sinapoyl-CoA(4−) (CHEBI:57393) is conjugate base of sinapoyl-CoA (CHEBI:15540) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| Sinapoyl-CoA | KEGG COMPOUND |
| [(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)acroyl]-CoA | ChEBI |