Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1 |
InChIKey | InChI | 1.03 | IFBHRQDFSNCLOZ-LDMBFOFVSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.5 | c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O |