46M
Summary
| Name: | (4AR,6R,7S,8R,8AS)-HEXAHYDRO-6,7,8-TRIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID |
| Synonyms: | [4,6-O-(1-CARBOXYETHYLIDENE)-BETA-D-MANNOSE] |
| Formula: | C9 H14 O8 |
| Formal charge: | 0 |
| Formula weight: | 250.203 Da |
| Component type: | D-SACCHARIDE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4,6-O-[(1S)-1-carboxyethylidene]-beta-D-mannopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,4aR,6R,7S,8R,8aS)-6,7,8-trihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| 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-BDIBXJNUSA-N |
