3DS
Summary
| Name: | (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid |
| Synonyms: | 3-dehydroshikimate |
| Formula: | C7 H8 O5 |
| Formal charge: | 0 |
| Formula weight: | 172.135 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S,5R)-4,5-dihydroxy-3-oxocyclohex-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | (4S,5R)-4,5-bis(oxidanyl)-3-oxidanylidene-cyclohexene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(C(=O)O)CC(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,5-6,9-10H,2H2,(H,11,12)/t5-,6-/m1/s1 |
| InChIKey | InChI | 1.03 | SLWWJZMPHJJOPH-PHDIDXHHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O |
| SMILES | CACTVS | 3.370 | O[CH]1CC(=CC(=O)[CH]1O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1C(C(C(=O)C=C1C(=O)O)O)O |
