FA1
Summary
| Name: | 2,3 -ANHYDRO-QUINIC ACID |
| Formula: | C7 H10 O5 |
| Formal charge: | 0 |
| Formula weight: | 174.151 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1R,4R,5R)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1(O)C=CC(O)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@](O)(C=C[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[C](O)(C=C[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H](C=C[C@]1(C(=O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C=CC1(C(=O)O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O5/c8-4-1-2-7(12,6(10)11)3-5(4)9/h1-2,4-5,8-9,12H,3H2,(H,10,11)/t4-,5-,7+/m1/s1 |
| InChIKey | InChI | 1.03 | VTEDVYGIJPLVFF-XAHCXIQSSA-N |
