KJ9
概要
| 表記: | (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid |
| 組成式: | C37 H69 O17 P |
| 電荷: | 0 |
| 化学式量: | 816.907 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S},5~{R},6~{S})-6-[(1~{S})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R})-3-[[(2~{S})-2-dodecanoyloxy-3-undecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-4,5-bis(oxidanyl)oxane-2-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C37H69O17P/c1-3-5-7-9-11-13-15-17-19-21-33(43)53-29(26-49-32(42)20-18-16-14-12-10-8-6-4-2)27-52-55(47,48)51-25-28(39)24-50-37(36(45)46)22-30(40)34(44)35(54-37)31(41)23-38/h28-31,34-35,38-41,44H,3-27H2,1-2H3,(H,45,46)(H,47,48)/t28-,29+,30+,31+,34-,35+,37+/m1/s1 |
| InChIKey | InChI | 1.06 | ATJBCTLIIQRQQQ-KWTBEUQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[C@H](O)CO[C@]1(C[C@H](O)[C@@H](O)[C@@H](O1)[C@@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[C]1(C[CH](O)[CH](O)[CH](O1)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OC[C@@H](CO[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@H](CO)O)O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCC(COC1(CC(C(C(O1)C(CO)O)O)O)C(=O)O)O |
