XH2
Summary
| Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxy)ethylcyclohex-2-ene-1-carboxylic acid |
| Formula: | C9 H14 O6 |
| Formal charge: | 0 |
| Formula weight: | 218.204 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4R,5R)-1,4,5-trihydroxy-3-(2-hydroxyethyl)cyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (1R,4R,5R)-3-(2-hydroxyethyl)-1,4,5-tris(oxidanyl)cyclohex-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1(O)C=C(CCO)C(O)C(O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C9H14O6/c10-2-1-5-3-9(15,8(13)14)4-6(11)7(5)12/h3,6-7,10-12,15H,1-2,4H2,(H,13,14)/t6-,7-,9+/m1/s1 |
| InChIKey | InChI | 1.03 | HVNZLWXJZRWNGG-BHNWBGBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | OCCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CCO)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(C(=CC1(C(=O)O)O)CCO)O)O |
