58U
Summary
| Name: | (4S)-4-methyl-2,5,7-trioxoheptanoic acid |
| Formula: | C8 H10 O5 |
| Formal charge: | 0 |
| Formula weight: | 186.162 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-4-methyl-2,5,7-trioxoheptanoic acid |
| OpenEye OEToolkits | 2.0.5 | (4~{S})-4-methyl-2,5,7-tris(oxidanylidene)heptanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(CC(C(=O)CC=O)C)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H10O5/c1-5(6(10)2-3-9)4-7(11)8(12)13/h3,5H,2,4H2,1H3,(H,12,13)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | JDEHLHSRIXMJEO-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CC(=O)C(O)=O)C(=O)CC=O |
| SMILES | CACTVS | 3.385 | C[CH](CC(=O)C(O)=O)C(=O)CC=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | C[C@@H](CC(=O)C(=O)O)C(=O)CC=O |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(CC(=O)C(=O)O)C(=O)CC=O |
