PRE
Summary
| Name: | PREPHENIC ACID |
| Formula: | C10 H10 O6 |
| Formal charge: | 0 |
| Formula weight: | 226.183 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1s,4s)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-oxidanyl-1-[3-oxidanyl-2,3-bis(oxidanylidene)propyl]cyclohexa-2,5-diene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1C=CC(CC(=O)C(=O)O)(C=C1)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10+ |
| InChIKey | InChI | 1.06 | FPWMCUPFBRFMLH-XGAOUMNUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C=C[C@](CC(=O)C(O)=O)(C=C1)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C=C[C](CC(=O)C(O)=O)(C=C1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O |
