48Y
Summary
| Name: | (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid |
| Formula: | C7 H10 O7 |
| Formal charge: | 0 |
| Formula weight: | 206.15 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2S)-1-hydroxybutane-1,2,4-tricarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (1R,2S)-1-oxidanylbutane-1,2,4-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCC(=O)O)C(O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H10O7/c8-4(9)2-1-3(6(11)12)5(10)7(13)14/h3,5,10H,1-2H2,(H,8,9)(H,11,12)(H,13,14)/t3-,5+/m0/s1 |
| InChIKey | InChI | 1.03 | OEJZZCGRGVFWHK-WVZVXSGGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]([C@H](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]([CH](CCC(O)=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C(CC(=O)O)C(C(C(=O)O)O)C(=O)O |
