PAF
Summary
| Name: | PANTOATE |
| Synonyms: | 2,4-DIHYDROXY-3,3-DIMETHYL-BUTYRATE |
| Formula: | C6 H11 O4 |
| Formal charge: | -1 |
| Formula weight: | 147.149 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2R)-2,4-dihydroxy-3,3-dimethylbutanoate |
| OpenEye OEToolkits | 1.5.0 | (2R)-2,4-dihydroxy-3,3-dimethyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C([O-])C(O)C(C)(C)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(CO)[C@@H](O)C([O-])=O |
| SMILES | CACTVS | 3.341 | CC(C)(CO)[CH](O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)[C@H](C(=O)[O-])O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(CO)C(C(=O)[O-])O |
| InChI | InChI | 1.03 | InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1 |
| InChIKey | InChI | 1.03 | OTOIIPJYVQJATP-BYPYZUCNSA-M |
