48P
Summary
| Name: | (1R,4R,5R)-1,4,5-trihydroxy-3-hydroxymethylcyclohex-2-ene-1-carboxylic acid |
| Formula: | C8 H12 O6 |
| Formal charge: | 0 |
| Formula weight: | 204.177 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4R,5R)-1,4,5-trihydroxy-3-(hydroxymethyl)cyclohex-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,4R,5R)-3-(hydroxymethyl)-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(CO)C(O)C(O)C1 |
| InChI | InChI | 1.03 | InChI=1S/C8H12O6/c9-3-4-1-8(14,7(12)13)2-5(10)6(4)11/h1,5-6,9-11,14H,2-3H2,(H,12,13)/t5-,6-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | QZOLOUIVSUKSKM-JKMUOGBPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC1=C[C@](O)(C[C@@H](O)[C@@H]1O)C(O)=O |
| SMILES | CACTVS | 3.385 | OCC1=C[C](O)(C[CH](O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1[C@H]([C@@H](C(=C[C@]1(C(=O)O)O)CO)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1C(C(C(=CC1(C(=O)O)O)CO)O)O |
