種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2cc([C@H]=[C@H]C(=O)OC(C(O)=O)Cc1ccc(cc1)O)ccc2O |
InChI | InChI | 1.03 | InChI=1S/C18H16O6/c19-14-6-1-12(2-7-14)5-10-17(21)24-16(18(22)23)11-13-3-8-15(20)9-4-13/h1-10,16,19-20H,11H2,(H,22,23)/b10-5+/t16-/m1/s1 |
InChIKey | InChI | 1.03 | LVPGCTXCBGXZHO-ZWIJEDICSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@@H](Cc1ccc(O)cc1)OC(=O)/C=C/c2ccc(O)cc2 |
SMILES | CACTVS | 3.385 | OC(=O)[CH](Cc1ccc(O)cc1)OC(=O)C=Cc2ccc(O)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1C[C@H](C(=O)O)OC(=O)/C=C/c2ccc(cc2)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1CC(C(=O)O)OC(=O)C=Cc2ccc(cc2)O)O |