EPG
概要
表記: | (2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside |
別名: | 2-HYDROXYMETHYL-6-OXIRANYLMETHOXY-TETRAHYDRO-PYRAN-3,4,5-TRIOL 2,3-EPOXYPROPYL-ALPHA-D-GLUCOPYRANOSIDE; (2R)-oxiran-2-ylmethyl alpha-D-glucoside; (2R)-oxiran-2-ylmethyl D-glucoside; (2R)-oxiran-2-ylmethyl glucoside |
組成式: | C9 H16 O7 |
電荷: | 0 |
化学式量: | 236.219 Da |
分子種別: | D-saccharide |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | (2R)-oxiran-2-ylmethyl alpha-D-glucopyranoside |
OpenEye OEToolkits | 1.5.0 | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R)-oxiran-2-yl]methoxy]oxane-3,4,5-triol |
PDB-CARE | 1.0 | 2,3-epoxypropyl-a-D-glucopyranoside |
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 | 10.04 | O(CC1OC1)C2OC(C(O)C(O)C2O)CO |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@H](OC[C@H]2CO2)[C@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.341 | OC[CH]1O[CH](OC[CH]2CO2)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H](O1)CO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | C1C(O1)COC2C(C(C(C(O2)CO)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C9H16O7/c10-1-5-6(11)7(12)8(13)9(16-5)15-3-4-2-14-4/h4-13H,1-3H2/t4-,5-,6-,7+,8-,9+/m1/s1 |
InChIKey | InChI | 1.03 | NXJZWOCFSMYDAS-NZJLWHDDSA-N |