種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=P(OCC5OC(c4c1c3c2c(cc1)cccc2ccc3cc4)CC5O)(O)O |
SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)c2ccc3ccc4cccc5ccc2c3c45 |
SMILES | CACTVS | 3.341 | O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc3ccc4cccc5ccc2c3c45 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2ccc3ccc(c4c3c2c(c1)cc4)C5CC(C(O5)COP(=O)(O)O)O |
InChI | InChI | 1.03 | InChI=1S/C21H19O6P/c22-17-10-18(27-19(17)11-26-28(23,24)25)15-8-6-14-5-4-12-2-1-3-13-7-9-16(15)21(14)20(12)13/h1-9,17-19,22H,10-11H2,(H2,23,24,25)/t17-,18+,19+/m0/s1 |
InChIKey | InChI | 1.03 | JJJZGYICTVDZQU-IPMKNSEASA-N |