SHL
Summary
| Name: | 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid |
| Synonyms: | Comenic acid |
| Formula: | C7 H6 O5 |
| Formal charge: | 0 |
| Formula weight: | 170.12 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-hydroxy-6-methyl-4-oxo-4H-pyran-2-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 6-methyl-5-oxidanyl-4-oxidanylidene-pyran-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(OC(=C1O)C)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O5/c1-3-6(9)4(8)2-5(12-3)7(10)11/h2,9H,1H3,(H,10,11) |
| InChIKey | InChI | 1.03 | ANRPPKUCFMTTIH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=C(O)C(=O)C=C(O1)C(O)=O |
| SMILES | CACTVS | 3.370 | CC1=C(O)C(=O)C=C(O1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=O)C=C(O1)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(C(=O)C=C(O1)C(=O)O)O |
