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CHEBI:27866 - (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA
| Formula | C31H48N7O18P3S |
| Net Charge | 0 |
| Average Mass | 931.745 |
| Monoisotopic Mass | 931.19894 |
| SMILES | CC1=CC(=O)C(CC(=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)C1(C)C |
| InChI | InChI=1S/C31H48N7O18P3S/c1-16-10-18(39)17(31(16,4)5)11-21(41)60-9-8-33-20(40)6-7-34-28(44)25(43)30(2,3)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)38-15-37-22-26(32)35-14-36-27(22)38/h10,14-15,17,19,23-25,29,42-43H,6-9,11-13H2,1-5H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/t17?,19-,23-,24-,25+,29-/m1/s1 |
| InChIKey | QRPFCCJPSQOMPY-YBHYYHSUSA-N |
| Roles Classification |
|---|
| Chemical Role: | acyl donor Any donor that can transfer acyl groups between molecular entities. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) has functional parent (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid (CHEBI:28045) |
| (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) has functional parent coenzyme A (CHEBI:15346) |
| (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-CoA (CHEBI:27866) is a acyl-CoA (CHEBI:17984) |
| IUPAC Name |
|---|
| 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-[(2-{[(2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)butyl] dihydrogen diphosphate} |
| Synonyms | Source |
|---|---|
| 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-CoA | KEGG COMPOUND |
| 2-Oxo-delta3-4,5,5-trimethylcyclopentenylacetyl coenzyme A | KEGG COMPOUND |
| (2,3,3-trimethyl-5-oxocyclopent-3-enyl)acetyl-coenzyme A | ChEBI |