Showing Metabocard for 2-O-[(E)-sinapoyl]-D-glucarate (BASm0003717)
| Common Name | 2-o-[(e)-sinapoyl]-d-glucarate |
|---|---|
| Description | Dicarboxylate anion of 2-O-sinapoyl-D-glucaric acid. |
| Structure | |
| Molecular Formula | C17H18O12 |
| Average Mass | 414.31760 |
| Monoisotopic Mass | Not Available |
| IUPAC Name | Not Available |
| Traditional Name | Not Available |
| CAS Registry Number | Not Available |
| SMILES | COc1cc(/C=C/C(=O)O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-])cc(OC)c1O |
| InChI Identifier | InChI=1S/C17H20O12/c1-27-8-5-7(6-9(28-2)11(8)19)3-4-10(18)29-15(17(25)26)13(21)12(20)14(22)16(23)24/h3-6,12-15,19-22H,1-2H3,(H,23,24)(H,25,26)/p-2/b4-3+/t12-,13-,14-,15+/m0/s1 |
| InChI Key | XQQYFEOTBHJJDK-GRRSETRSSA-L |
| CHEBI ID | CHEBI:58793 |
| State | Not Available |
| Water Solubility | Not Available |
| logS | Not Available |
| pKa (Strongest Acidic) | Not Available |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | Not Available |
| Hydrogen Donor Count | Not Available |
| Rotatable Bond Count | Not Available |
| Physiological Charge | Not Available |
| Formal Charge | -2 |
| Polarizability | Not Available |