種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C[N+](C)(C)CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
InChI | InChI | 1.06 | InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h17,19-21,44H,6-16,18,22-43H2,1-5H3/p+1/b19-17-,21-20-/t44-/m1/s1 |
InChIKey | InChI | 1.06 | SEGJIRVRAYUSKL-YXDXVYMNSA-O |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC |
SMILES | CACTVS | 3.385 | CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCC |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC |