Metabolite α-ketoglutarate
- Name
- α-ketoglutarate
- Description
- Not Available
- Structure
Structure for α-ketoglutarate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 146.0981
Monoisotopic: 146.021523302 - Chemical Formula
- C5H6O5
- InChI Key
- KPGXRSRHYNQIFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
- IUPAC Name
- 2-oxopentanedioic acid
- SMILES
- OC(=O)CCC(=O)C(O)=O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 130.3173595 predictedDarkChem Lite v0.1.0 [M-H]- 130.3494595 predictedDarkChem Lite v0.1.0 [M-H]- 130.3219595 predictedDarkChem Lite v0.1.0 [M-H]- 122.509 predictedDeepCCS 1.0 (2019) [M-H]- 130.3173595 predictedDarkChem Lite v0.1.0 [M-H]- 130.3494595 predictedDarkChem Lite v0.1.0 [M-H]- 130.3219595 predictedDarkChem Lite v0.1.0 [M-H]- 122.509 predictedDeepCCS 1.0 (2019) [M+H]+ 129.3162595 predictedDarkChem Lite v0.1.0 [M+H]+ 130.5767595 predictedDarkChem Lite v0.1.0 [M+H]+ 130.8546595 predictedDarkChem Lite v0.1.0 [M+H]+ 125.64657 predictedDeepCCS 1.0 (2019) [M+H]+ 129.3162595 predictedDarkChem Lite v0.1.0 [M+H]+ 130.5767595 predictedDarkChem Lite v0.1.0 [M+H]+ 130.8546595 predictedDarkChem Lite v0.1.0 [M+H]+ 125.64657 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.4785595 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.3893595 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.4911595 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.30305 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.4785595 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.3893595 predictedDarkChem Lite v0.1.0 [M+Na]+ 130.4911595 predictedDarkChem Lite v0.1.0 [M+Na]+ 134.30305 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000208
- KEGG Compound
- C00026
- ChemSpider
- 50
- BindingDB
- 50303766
- ChEBI
- 30915
- ChEMBL
- CHEMBL1686
- ZINC
- ZINC000001532519
- PDBe Ligand
- AKG
- Wikipedia
- Alpha-Ketoglutaric_acid
- Predicted Properties
Property Value Source Water Solubility 53.1 mg/mL ALOGPS logP -0.6 ALOGPS logP -0.11 Chemaxon logS -0.44 ALOGPS pKa (Strongest Acidic) 2.66 Chemaxon pKa (Strongest Basic) -9.7 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 91.67 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 28.88 m3·mol-1 Chemaxon Polarizability 12.17 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon