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CHEBI:73549 - 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA
| Formula | C30H44N7O19P3S |
| Net Charge | 0 |
| Average Mass | 931.701 |
| Monoisotopic Mass | 931.16255 |
| 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)c1ccc(O)cc1 |
| InChI | InChI=1S/C30H44N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)11-18(39)16-3-5-17(38)6-4-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,14-15,18-19,23-25,29,38-39,42-43H,7-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/t18?,19-,23-,24-,25+,29-/m1/s1 |
| InChIKey | VDDFXUMTXCQMFM-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-(4-hydroxyphenyl)propionyl-CoA (CHEBI:73549) is a 3-hydroxyacyl-CoA (CHEBI:65260) |
| 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA (CHEBI:73549) is conjugate acid of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−) (CHEBI:73500) |
| Incoming Relation(s) |
| 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA(4−) (CHEBI:73500) is conjugate base of 3-hydroxy-3-(4-hydroxyphenyl)propionyl-CoA (CHEBI:73549) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[3-hydroxy-3-(4-hydroxyphenyl)propanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 3-hydroxy-3-(4-hydroxyphenyl)propanoyl-coenzyme A | ChEBI |
| 3-hydroxy-3-(4-hydroxyphenyl)propionyl-coenzyme A | ChEBI |
| 3-hydroxy-3-(4-hydroxyphenyl)propanoyl-CoA | ChEBI |
| 3-(4-hydroxyphenyl)-3-hydroxypropionyl-CoA | MetaCyc |
| Manual Xrefs | Databases |
|---|---|
| CPD-12199 | MetaCyc |