7A2
Summary
| Name: | 3-C-carboxy-2-deoxy-L-threo-pentaric acid |
| Formula: | C6 H8 O8 |
| Formal charge: | 0 |
| Formula weight: | 208.123 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-C-carboxy-2-deoxy-L-threo-pentaric acid |
| OpenEye OEToolkits | 2.0.6 | (1~{R},2~{S})-1,2-bis(oxidanyl)propane-1,2,3-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | ZMJBYMUCKBYSCP-DZSWIPIPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](C(O)=O)[C@@](O)(CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH](C(O)=O)[C](O)(CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)[C@]([C@H](C(=O)O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=O)O)C(C(C(=O)O)O)(C(=O)O)O |
