CEG
概要
表記: | 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose |
別名: | 4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-GLUCOSE 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucose; 4,6-O-[(1S)-1-carboxyethylidene]-D-glucose; 4,6-O-[(1S)-1-carboxyethylidene]-glucose |
組成式: | C9 H14 O8 |
電荷: | 0 |
化学式量: | 250.203 Da |
分子種別: | D-saccharide, beta linking |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-glucopyranose |
OpenEye OEToolkits | 1.5.0 | (2S,4aR,6R,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-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 | 10.04 | O=C(O)C1(OCC2OC(O)C(O)C(O)C2O1)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@]1(OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O1)C(O)=O |
SMILES | CACTVS | 3.341 | C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]1(OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O)O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1(OCC2C(O1)C(C(C(O2)O)O)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6-,7-,9+/m1/s1 |
InChIKey | InChI | 1.03 | QVVFNJUJKXWFAU-GLPGPYIRSA-N |