7QD
Summary
Name: | (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid |
Formula: | C7 H8 O8 |
Formal charge: | 0 |
Formula weight: | 220.134 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | (2S)-2-hydroxy-4-oxobutane-1,2,4-tricarboxylic acid |
OpenEye OEToolkits | 2.0.6 | (2~{S})-2-oxidanyl-4-oxidanylidene-butane-1,2,4-tricarboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(CC(CC(O)=O)(C(=O)O)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C7H8O8/c8-3(5(11)12)1-7(15,6(13)14)2-4(9)10/h15H,1-2H2,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 |
InChIKey | InChI | 1.03 | RQMCNDRMPZBEOD-ZETCQYMHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)C[C@@](O)(CC(=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | OC(=O)C[C](O)(CC(=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(C(=O)C(=O)O)[C@](CC(=O)O)(C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=O)C(=O)O)C(CC(=O)O)(C(=O)O)O |