QIC
Summary
| Name: | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid |
| Synonyms: | Quinic acid |
| Formula: | C7 H12 O6 |
| Formal charge: | 0 |
| Formula weight: | 192.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexanecarboxylic acid |
| OpenEye OEToolkits | 1.6.1 | (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C(O)C1(O)CC(O)C(O)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.352 | O[C@@H]1C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.352 | O[CH]1C[C](O)(C[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1C(C(C(CC1(C(=O)O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H12O6/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-,4-,5-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | AAWZDTNXLSGCEK-WYWMIBKRSA-N |
