EPS
Summary
| Name: | 5-[(1-CARBOXYVINYL)OXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID |
| Synonyms: | 5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE |
| Formula: | C10 H13 O10 P |
| Formal charge: | 0 |
| Formula weight: | 324.178 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3R,4S,5R)-5-[(1-carboxyethenyl)oxy]-4-hydroxy-3-(phosphonooxy)cyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.5.0 | (3R,4S,5R)-4-hydroxy-5-(3-hydroxy-3-oxo-prop-1-en-2-yl)oxy-3-phosphonooxy-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C1=CC(OP(=O)(O)O)C(O)C(O/C(C(=O)O)=C)C1 |
| SMILES_CANONICAL | CACTVS | 3.341 | O[C@H]1[C@@H](CC(=C[C@H]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O |
| SMILES | CACTVS | 3.341 | O[CH]1[CH](CC(=C[CH]1O[P](O)(O)=O)C(O)=O)OC(=C)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C=C(C(=O)O)O[C@@H]1CC(=C[C@H]([C@H]1O)OP(=O)(O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | C=C(C(=O)O)OC1CC(=CC(C1O)OP(=O)(O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H13O10P/c1-4(9(12)13)19-6-2-5(10(14)15)3-7(8(6)11)20-21(16,17)18/h3,6-8,11H,1-2H2,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7-,8+/m1/s1 |
| InChIKey | InChI | 1.03 | QUTYKIXIUDQOLK-PRJMDXOYSA-N |
