DHK
Summary
| Name: | 3-DEHYDROSHIKIMATE |
| Formula: | C7 H10 O5 |
| Formal charge: | 0 |
| Formula weight: | 174.151 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (1S,4S,5R)-3,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1C=C(O)C(O)C(O)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@@H]1C[C@@H](C=C(O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1C[CH](C=C(O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@@H](C=C([C@H]([C@@H]1O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C=C(C(C1O)O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,3,5-6,8-10H,2H2,(H,11,12)/t3-,5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | YVYKOQWMJZXRRM-UYFOZJQFSA-N |
