種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O |
InChI | InChI | 1.03 | InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1 |
InChIKey | InChI | 1.03 | IYWLAEKOIQXEIN-CYZMBNFOSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | COc1cc(C)ccc1[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2 |
SMILES | CACTVS | 3.370 | COc1cc(C)ccc1[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | Cc1ccc(c(c1)OC)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.7.2 | Cc1ccc(c(c1)OC)C2CC(C(O2)COP(=O)(O)O)O |