Record Information
Version1.0
Creation date2019-09-16 21:23:48 UTC
Update date2019-11-26 03:24:13 UTC
Primary IDFDB093570
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,5-Dimethyl citrate
Description1,5-Dimethyl citrate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 1,5-Dimethyl citrate is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,5-Dimethyl citrate has been detected, but not quantified in, mundus. This could make 1,5-dimethyl citrate a potential biomarker for the consumption of these foods.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
1,5-Dimethyl citric acidGenerator
2-Hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoateGenerator
Predicted Properties
PropertyValueSource
Water Solubility156 g/LALOGPS
logP-0.68ALOGPS
logP-1ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)3.32ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area110.13 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.16 m³·mol⁻¹ChemAxon
Polarizability19.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H12O7
IUPAC name2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoic acid
InChI IdentifierInChI=1S/C8H12O7/c1-14-5(9)3-8(13,7(11)12)4-6(10)15-2/h13H,3-4H2,1-2H3,(H,11,12)
InChI KeyXLYPVOJLUJUWKA-UHFFFAOYSA-N
Isomeric SMILESCOC(=O)CC(O)(CC(=O)OC)C(O)=O
Average Molecular Weight220.177
Monoisotopic Molecular Weight220.058302726
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
  • Fatty acid ester
  • Fatty acid methyl ester
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Fatty acyl
  • Methyl ester
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
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
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fms-0930000000-243177cbaa847381c688JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-9810000000-35622dc254d894e4710fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0q4l-6900000000-57f691182be3f5835a31JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-016s-0920000000-ab70836ad1c46318de65JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0104-2900000000-0e57b791a10481a6204cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9700000000-6ceafbee7a146b71d63eJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
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