1AE
Summary
| Name: | (1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE |
| Synonyms: | 2,3-DIKETOHEXANE 1-PHOSPHATE |
| Formula: | C6 H11 O6 P |
| Formal charge: | 0 |
| Formula weight: | 210.122 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1Z)-2-hydroxy-3-oxohex-1-en-1-yl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [(Z)-2-hydroxy-3-oxo-hex-1-enyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O\C=C(/O)C(=O)CCC)(O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC(=O)\C(O)=C\O[P](O)(O)=O |
| SMILES | CACTVS | 3.341 | CCCC(=O)C(O)=CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC(=O)/C(=C/OP(=O)(O)O)/O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(=O)C(=COP(=O)(O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- |
| InChIKey | InChI | 1.03 | HEBDCWKDNSCZMW-XQRVVYSFSA-N |
