種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C2c3c(O)c(c(O)cc3OC(c1ccc(O)c(O)c1)C2)C\C=C(/C)CC\C=C(/C)C |
InChI | InChI | 1.03 | InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1 |
InChIKey | InChI | 1.03 | XCYSQFHYFNWYFP-CEMXSPGASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c3ccc(O)c(O)c3 |
SMILES | CACTVS | 3.385 | CC(C)=CCCC(C)=CCc1c(O)cc2O[CH](CC(=O)c2c1O)c3ccc(O)c(O)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(=CCC/C(=C/Cc1c(cc2c(c1O)C(=O)C[C@H](O2)c3ccc(c(c3)O)O)O)/C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(=CCCC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(c(c3)O)O)O)C)C |