DQA
Summary
| Name: | 1,3,4-TRIHYDROXY-5-OXO-CYCLOHEXANECARBOXYLIC ACID |
| Synonyms: | 3-DEHYDROQUINIC ACID |
| Formula: | C7 H10 O6 |
| Formal charge: | 0 |
| Formula weight: | 190.151 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3R,4S)-1,3,4-trihydroxy-5-oxocyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1R,3R,4S)-1,3,4-trihydroxy-5-oxo-cyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(O)C(O)CC(O)(C(=O)O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[C](O)(CC(=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(=O)CC1(C(=O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,8,10,13H,1-2H2,(H,11,12)/t3-,5+,7-/m1/s1 |
| InChIKey | InChI | 1.03 | WVMWZWGZRAXUBK-SYTVJDICSA-N |
