N81
Summary
| Name: | 3-carboxy-2,3-dideoxy-D-erythro-pentaric acid |
| Formula: | C6 H8 O7 |
| Formal charge: | 0 |
| Formula weight: | 192.124 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-carboxy-2,3-dideoxy-D-erythro-pentaric acid |
| OpenEye OEToolkits | 1.7.6 | (1S,2S)-1-oxidanylpropane-1,2,3-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(CC(O)=O)C(O)=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1 |
| InChIKey | InChI | 1.03 | ODBLHEXUDAPZAU-OKKQSCSOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]([CH](CC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
