Z9K
Summary
| Name: | 3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid |
| Formula: | C7 H12 O10 S |
| Formal charge: | 0 |
| Formula weight: | 288.229 Da |
| Component type: | L-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-O-methyl-2-O-sulfo-alpha-L-idopyranuronic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3S,4S,5R,6R)-4-methoxy-3,6-bis(oxidanyl)-5-sulfooxy-oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1OC(O)C(OS(=O)(=O)O)C(OC)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H12O10S/c1-15-3-2(8)4(6(9)10)16-7(11)5(3)17-18(12,13)14/h2-5,7-8,11H,1H3,(H,9,10)(H,12,13,14)/t2-,3-,4+,5+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | ANYCAUYSISUNKI-QVVHOTIMSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CO[C@H]1[C@H](O)[C@@H](O[C@@H](O)[C@@H]1O[S](O)(=O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CO[CH]1[CH](O)[CH](O[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CO[C@H]1[C@@H]([C@@H](O[C@H]([C@@H]1OS(=O)(=O)O)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | COC1C(C(OC(C1OS(=O)(=O)O)O)C(=O)O)O |
