種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | S=P1(OCC(O1)COC(CCCCCCCCCCCCC)=O)[S-] |
InChI | InChI | 1.03 | InChI=1S/C17H33O4PS2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)19-14-16-15-20-22(23,24)21-16/h16H,2-15H2,1H3,(H,23,24)/p-1/t16-/m0/s1 |
InChIKey | InChI | 1.03 | PXJKEDDZAWQNJX-INIZCTEOSA-M |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)OC[C@H]1CO[P]([S-])(=S)O1 |
SMILES | CACTVS | 3.385 | CCCCCCCCCCCCCC(=O)OC[CH]1CO[P]([S-])(=S)O1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCC(=O)OC[C@H]1COP(=S)(O1)[S-] |
SMILES | OpenEye OEToolkits | 2.0.4 | CCCCCCCCCCCCCC(=O)OCC1COP(=S)(O1)[S-] |