RefMet Compound Details
MW structure | 50141 (View MW Metabolite Database details) | |
---|---|---|
RefMet name | Itaconyl-CoA | |
Systematic name | 3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(3-carboxybut-3-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate} | |
SMILES | C=C(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)OP(=O)(O)O)O)C(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
Sum Composition | CoA 5:2;O2 | View other entries in RefMet with this sum composition |
Exact mass | 879.131264 (neutral) |