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