Record Information
Version1.0
Creation date2011-09-21 00:36:58 UTC
Update date2015-07-21 06:57:56 UTC
Primary IDFDB023929
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMethylisocitric acid
DescriptionMethylisocitric acid, also known as alpha-methylisocitrate, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Methylisocitric acid exists in all living species, ranging from bacteria to plants to humans. Based on a literature review very few articles have been published on Methylisocitric acid.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
3-Carboxy-2,3-dideoxy-4-C-methylpentaric acidChEBI
alpha-Methylisocitric acidChEBI
3-Carboxy-2,3-dideoxy-4-C-methylpentarateGenerator
a-MethylisocitrateGenerator
a-Methylisocitric acidGenerator
alpha-MethylisocitrateGenerator
Α-methylisocitrateGenerator
Α-methylisocitric acidGenerator
MethylisocitrateGenerator
3-Hydroxy-1,2,3-butanetricarboxylateMeSH
DL-Threo-alpha-methylisocitrateMeSH
Threo-alpha-methylisocitrate, (3)H-labeledMeSH
(2R,3S)2-MethylisocitrateHMDB
(2S,3R)-3-Hydroxybutane-1,2,3-tricarboxylateHMDB
3-Hydroxy-1,2,3-butanetricarboxylic acidHMDB
3-Hydroxybutane-1,2,3-tricarboxylic acidHMDB
D.L-methylisocitrateHMDB
DL-Methylisocitric acidHMDB
threo-alpha-MethylisocitrateHMDB, MeSH
(2R,3S)2-methylisocitratehmdb
3-hydroxy-1,2,3-Butanetricarboxylic acidhmdb
3-hydroxybutane-1,2,3-tricarboxylic acidhmdb
Alpha-methylisocitratehmdb
DL-threo-alpha-methylisocitratehmdb
Methylisocitric acidhmdb
Threo-alpha-methylisocitratehmdb
Predicted Properties
PropertyValueSource
Water Solubility149 g/LALOGPS
logP-0.87ALOGPS
logP-1ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)3.17ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity40.43 m³·mol⁻¹ChemAxon
Polarizability17.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H10O7
IUPAC name1-hydroxy-1-methylpropane-1,2,3-tricarboxylic acid
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)
InChI KeyHHKPKXCSHMJWCF-UHFFFAOYSA-N
Isomeric SMILESCC(O)(C(CC(O)=O)C(O)=O)C(O)=O
Average Molecular Weight206.1501
Monoisotopic Molecular Weight206.042652674
Classification
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
  • 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSMethylisocitric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000i-9700000000-5e955ef633a08113ea4bSpectrum
Predicted GC-MSMethylisocitric acid, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-6237900000-699512d84d6d00556b85Spectrum
Predicted GC-MSMethylisocitric acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-0900000000-f2ba7990914621684f432015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00xs-6900000000-56bcf049292c1d2aec9f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01bc-5900000000-5450b7d1dc2e0d752d8f2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0909-2910000000-76e456521d06eb2df3062015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-9ff275785270b3b9744a2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9300000000-08a246451feb097e60ee2015-09-15View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-1f979af8cdefad8b7fc22021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-72ddc9d43332ef4d4c1e2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-7900000000-b552ff6cfa53a6d1478c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000j-0910000000-69d3ffec30c69b1509982021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fxy-2900000000-cfe61511f4feda2229312021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9100000000-7f3760d40cf2db6bf9eb2021-09-25View Spectrum
NMRNot Available
ChemSpider ID498
ChEMBL IDNot Available
KEGG Compound IDC04593
Pubchem Compound ID513
Pubchem Substance IDNot Available
ChEBI ID15607
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06471
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID44122
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference