ISJ
Summary
| Name: | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid |
| Synonyms: | Chorismic Acid |
| Formula: | C10 H10 O6 |
| Formal charge: | 0 |
| Formula weight: | 226.183 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4R)-3-[(1-carboxyethenyl)oxy]-4-hydroxycyclohexa-1,5-diene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | (3R,4R)-4-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohexa-1,5-diene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1=CC(O/C(C(=O)O)=C)C(O)C=C1 |
| InChI | InChI | 1.03 | InChI=1S/C10H10O6/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1 |
| InChIKey | InChI | 1.03 | WTFXTQVDAKGDEY-HTQZYQBOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1C=CC(=C[C@H]1OC(=C)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1C=CC(=C[CH]1OC(=C)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | C=C(C(=O)O)O[C@@H]1C=C(C=C[C@H]1O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | C=C(C(=O)O)OC1C=C(C=CC1O)C(=O)O |
