(2R,3S)-2-methylisocitrate (CHEM041736)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:40:41 UTC
Update Date2016-11-09 01:22:32 UTC
Accession NumberCHEM041736
Identification
Common Name(2R,3S)-2-methylisocitrate
ClassSmall Molecule
DescriptionA tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of (2S,3R)-3-hydroxybutane-1,2,3-tricarboxylic acid.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(1R,2S)-1-Hydroxy-1-methylpropane-1,2,3-tricarboxylateChEBI
(1R,2S)-1-Hydroxy-1-methylpropane-1,2,3-tricarboxylic acidGenerator
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylic acidGenerator
(2R,3S)-2-Methylisocitric acidGenerator
Chemical FormulaC7H7O7
Average Molecular Mass203.128 g/mol
Monoisotopic Mass203.021 g/mol
CAS Registry NumberNot Available
IUPAC Name(1R,2S)-1-hydroxy-1-methylpropane-1,2,3-tricarboxylate
Traditional Name(2R,3S)2-methylisocitrate
SMILES[H][C@@](CC([O-])=O)(C([O-])=O)[C@@](C)(O)C([O-])=O
InChI IdentifierInChI=1S/C7H10O7/c1-7(14,6(12)13)3(5(10)11)2-4(8)9/h3,14H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)/p-3/t3-,7-/m1/s1
InChI KeyHHKPKXCSHMJWCF-WVBDSBKLSA-K
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Tertiary alcohol
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility37.6 g/LALOGPS
logP-0.42ALOGPS
logP-1ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity72.94 m³·mol⁻¹ChemAxon
Polarizability16.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0303970
FooDB IDFDB030112
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID19951272
ChEBI ID57429
PubChem Compound ID23615311
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available