Metabolite Malonic acid
- Name
- Malonic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 104.0615
Monoisotopic: 104.010958616 - Chemical Formula
- C3H4O4
- InChI Key
- OFOBLEOULBTSOW-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)
- IUPAC Name
- propanedioic acid
- SMILES
- OC(=O)CC(O)=O
- Reactions
- Fusidic acid Malonic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 113.6359546 predictedDarkChem Lite v0.1.0 [M-H]- 113.5604546 predictedDarkChem Lite v0.1.0 [M-H]- 124.70938 predictedDeepCCS 1.0 (2019) [M-H]- 113.6359546 predictedDarkChem Lite v0.1.0 [M-H]- 113.5604546 predictedDarkChem Lite v0.1.0 [M-H]- 124.70938 predictedDeepCCS 1.0 (2019) [M+H]+ 127.47143 predictedDeepCCS 1.0 (2019) [M+H]+ 127.47143 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.89366 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.89366 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000691
- KEGG Compound
- C02028
- ChemSpider
- 844
- BindingDB
- 14673
- ChEBI
- 30794
- ChEMBL
- CHEMBL7942
- ZINC
- ZINC000000895212
- PDBe Ligand
- MLA
- Wikipedia
- Dicarboxylic_acid
- Predicted Properties
Property Value Source Water Solubility 197.0 mg/mL ALOGPS logP -0.6 ALOGPS logP -0.33 Chemaxon logS 0.28 ALOGPS pKa (Strongest Acidic) 2.43 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 18.99 m3·mol-1 Chemaxon Polarizability 8.13 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