K71
Summary
| Name: | 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid |
| Formula: | C9 H16 O8 |
| Formal charge: | 0 |
| Formula weight: | 252.219 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4-methoxy-2,5-bis(oxidanyl)oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COC1CC(O)(C(O)=O)OC(C1O)C(CO)O |
| InChI | InChI | 1.03 | InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1 |
| InChIKey | InChI | 1.03 | WLRWVSRKOWICBL-DMKSXPFUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1C[C@@](O)(O[C@H]([C@H](O)CO)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | CO[CH]1C[C](O)(O[CH]([CH](O)CO)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CO[C@@H]1C[C@@](O[C@@H]([C@@H]1O)[C@@H](CO)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | COC1CC(OC(C1O)C(CO)O)(C(=O)O)O |
