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CHEBI:71290 - 3-hydroxy-3-phenylpropionyl-CoA
| Formula | C30H44N7O18P3S |
| Net Charge | 0 |
| Average Mass | 915.702 |
| Monoisotopic Mass | 915.16764 |
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)c1ccccc1 |
| InChI | InChI=1S/C30H44N7O18P3S/c1-30(2,25(42)28(43)33-9-8-20(39)32-10-11-59-21(40)12-18(38)17-6-4-3-5-7-17)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h3-7,15-16,18-19,23-25,29,38,41-42H,8-14H2,1-2H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t18?,19-,23-,24-,25+,29-/m1/s1 |
| InChIKey | AAZZVFONLHYNDZ-NVQRUNIKSA-N |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) has functional parent 3-hydroxy-3-phenylpropionic acid (CHEBI:19929) |
| 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) is a 3-hydroxyacyl-CoA (CHEBI:65260) |
| 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) is conjugate acid of 3-hydroxy-3-phenylpropionyl-CoA(4−) (CHEBI:71294) |
| Incoming Relation(s) |
| 3-hydroxy-3-phenylpropionyl-CoA(4−) (CHEBI:71294) is conjugate base of 3-hydroxy-3-phenylpropionyl-CoA (CHEBI:71290) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(3-hydroxy-3-phenylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-hydroxy-3-phenylpropanoyl-CoA | ChEBI |
| 3-hydroxy-3-phenylpropionyl-coenzyme A | ChEBI |
| 3-hydroxy-3-phenylpropanoyl-coenzyme A | ChEBI |
| β-hydroxyphenylpropionyl-CoA | MetaCyc |
| β-hydroxyphenylpropionyl-coenzyme A | ChEBI |
| β-hydroxyphenylpropanoyl-coenzyme A | ChEBI |
| Manual Xrefs | Databases |
|---|---|
| CPD-513 | MetaCyc |