MIC
Summary
| Name: | ALPHA-METHYLISOCITRIC ACID |
| Formula: | C7 H10 O7 |
| Formal charge: | 0 |
| Formula weight: | 206.15 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-carboxy-2,3-dideoxy-4-C-methyl-L-threo-pentaric acid |
| OpenEye OEToolkits | 1.5.0 | (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(O)(C)C(C(=O)O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@](O)([C@H](CC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.341 | C[C](O)([CH](CC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@]([C@H](CC(=O)O)C(=O)O)(C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(CC(=O)O)C(=O)O)(C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t3-,7-/m1/s1 |
| InChIKey | InChI | 1.03 | HHKPKXCSHMJWCF-WVBDSBKLSA-N |
