UAP
Summary
| Name: | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid |
| Synonyms: | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enuronic acid 4-deoxy-2-O-sulfo-L-threo-hex-4-enuronic acid; 4-deoxy-2-O-sulfo-threo-hex-4-enuronic acid |
| Formula: | C6 H8 O9 S |
| Formal charge: | 0 |
| Formula weight: | 256.187 Da |
| Component type: | L-saccharide, alpha linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid |
| OpenEye OEToolkits | 1.7.6 | (2R,3R,4S)-2,4-bis(oxidanyl)-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid |
| PDB-CARE | 1.0 | b-D-4-deoxy-GlcpA2SO3 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C=1OC(O)C(OS(=O)(=O)O)C(O)C=1 |
| InChI | InChI | 1.03 | InChI=1S/C6H8O9S/c7-2-1-3(5(8)9)14-6(10)4(2)15-16(11,12)13/h1-2,4,6-7,10H,(H,8,9)(H,11,12,13)/t2-,4+,6+/m0/s1 |
| InChIKey | InChI | 1.03 | VJIMUKBSNUBECH-YKKSOZKNSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1OC(=C[C@H](O)[C@H]1O[S](O)(=O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1OC(=C[CH](O)[CH]1O[S](O)(=O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1=C(OC(C(C1O)OS(=O)(=O)O)O)C(=O)O |
