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Record Information
Version	2.0
Creation Date	2015-09-08 17:48:42 -0600
Update Date	2016-09-13 16:35:33 -0600
Secondary Accession Numbers	ECMDB24046
Identification
Name:	2-Methylcitric acid
Description
Structure	MOLSDFPDBSMILESInChI × Structure for #<Compound:0xa8b87ca4> Close
Synonyms:	2-Methylcitrate
Chemical Formula:
Weight:	Average: Not Available Monoisotopic: Not Available
InChI Key:	Not Available
InChI:	Not Available
CAS number:	Not Available
IUPAC Name:	2-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid
Traditional IUPAC Name:	methylcitric acid
SMILES:	Not Available
Chemical Taxonomy
Description	belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Tricarboxylic acids and derivatives
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Alpha hydroxy acids and derivatives Tertiary alcohols Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Substituents	Tricarboxylic acid or derivatives Hydroxy acid Alpha-hydroxy acid Tertiary alcohol Carboxylic acid Organic oxygen compound Organic oxide Hydrocarbon derivative Organooxygen compound Carbonyl group Alcohol Aliphatic acyclic compound
Molecular Framework	Aliphatic acyclic compounds
External Descriptors	tricarboxylic acid (CHEBI:30835 )
Physical Properties
State:	Not Available
Charge:	-3
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 175 g/L ALOGPS logP -0.89 ALOGPS logP -0.78 ChemAxon logS -0.07 ALOGPS pKa (Strongest Acidic) 3.18 ChemAxon pKa (Strongest Basic) -4.3 ChemAxon Physiological Charge -3 ChemAxon Hydrogen Acceptor Count 7 ChemAxon Hydrogen Donor Count 4 ChemAxon Polar Surface Area 132.13 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 40.2 m³·mol⁻¹ ChemAxon Polarizability 17.21 ų ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Not Available
References
References:	Not Available
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 30835 HMDB ID HMDB0000379 Pubchem Compound ID 515 Kegg ID Not Available ChemSpider ID 500 Wikipedia ID Not Available BioCyc ID Not Available