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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyMethylmalonic Acid
Identification
- Name
- Methylmalonic Acid
- Accession Number
- DB04183 (EXPT01309)
- Type
- Small Molecule
- Groups
- Experimental
- Description
A malonic acid derivative which is a vital intermediate in the metabolism of fat and protein. Abnormalities in methylmalonic acid metabolism lead to methylmalonic aciduria. This metabolic disease is attributed to a block in the enzymatic conversion of methylmalonyl CoA to succinyl CoA. [PubChem]
- Structure
Structure for Methylmalonic Acid (DB04183)
- Synonyms
- Not Available
- External IDs
- NSC-25201
- Categories
- UNII
- 8LL8S712J7
- CAS number
- 516-05-2
- Weight
- Average: 118.088
Monoisotopic: 118.02660868 - Chemical Formula
- C4H6O4
- InChI Key
- ZIYVHBGGAOATLY-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
- IUPAC Name
- 2-methylpropanedioic acid
- SMILES
- CC(C(O)=O)C(O)=O
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Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMethylmalonyl-CoA carboxyltransferase 12S subunit Not Available Propionibacterium freudenreichii subsp. shermanii - Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half life
- Not Available
- Clearance
- Not Available
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000202
- KEGG Compound
- C02170
- PubChem Compound
- 487
- PubChem Substance
- 46506625
- ChemSpider
- 473
- BindingDB
- 50038341
- ChEBI
- 30860
- ChEMBL
- CHEMBL1232416
- HET
- DXX
- PDB Entries
- 1cw8 / 1cwz / 1on3 / 3w8d / 5b4v / 5g1w
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 135 dec °C PhysProp water solubility 6.79E+005 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) pKa 3.12 (at 20 °C) KORTUM,G ET AL (1961) - Predicted Properties
Property Value Source Water Solubility 149.0 mg/mL ALOGPS logP 0.17 ALOGPS logP 0.21 ChemAxon logS 0.1 ALOGPS pKa (Strongest Acidic) 2.48 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 23.56 m3·mol-1 ChemAxon Polarizability 10.06 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 - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.7625 Blood Brain Barrier + 0.8895 Caco-2 permeable - 0.729 P-glycoprotein substrate Non-substrate 0.7594 P-glycoprotein inhibitor I Non-inhibitor 0.9881 P-glycoprotein inhibitor II Non-inhibitor 0.9846 Renal organic cation transporter Non-inhibitor 0.9626 CYP450 2C9 substrate Non-substrate 0.7899 CYP450 2D6 substrate Non-substrate 0.9288 CYP450 3A4 substrate Non-substrate 0.7995 CYP450 1A2 substrate Non-inhibitor 0.9597 CYP450 2C9 inhibitor Non-inhibitor 0.9173 CYP450 2D6 inhibitor Non-inhibitor 0.9599 CYP450 2C19 inhibitor Non-inhibitor 0.9771 CYP450 3A4 inhibitor Non-inhibitor 0.9291 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9908 Ames test Non AMES toxic 0.9636 Carcinogenicity Non-carcinogens 0.52 Biodegradation Ready biodegradable 0.8312 Rat acute toxicity 1.8620 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9857 hERG inhibition (predictor II) Non-inhibitor 0.9879
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Dicarboxylic acids and derivatives
- Direct Parent
- Dicarboxylic acids and derivatives
- Alternative Parents
- 1,3-dicarbonyl compounds / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Dicarboxylic acid or derivatives / Carboxylic acid / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / Aliphatic acyclic compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- C4-dicarboxylic acid (CHEBI:30860) / Dicarboxylic acids (LMFA01170118)
Targets
- Kind
- Protein
- Organism
- Propionibacterium freudenreichii subsp. shermanii
- Pharmacological action
- Unknown
- General Function
- Methylmalonyl-coa carboxytransferase activity
- Specific Function
- The 12S subunit specifically catalyzes the transfer of the carboxyl group of methylmalonyl CoA to the biotin of the 1.3S subunit forming propanoyl-CoA and carboxylated 1.3S-biotin.
- Gene Name
- Not Available
- Uniprot ID
- Q8GBW6
- Uniprot Name
- Methylmalonyl-CoA carboxyltransferase 12S subunit
- Molecular Weight
- 65926.0 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:52