Record Information
Version1.0
Creation Date2016-05-26 03:58:04 UTC
Update Date2016-11-09 01:20:51 UTC
Accession NumberCHEM033154
Identification
Common Name3-Oxotetradecanoic acid glycerides
ClassSmall Molecule
DescriptionIt is used as a food additive . 3-Oxotetradecanoic acid glycerides is found in milk and milk products.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
3-Oxotetradecanoate glyceridesGenerator
3-Oxotetradecanoic acid glycerideHMDB
FEMA 3772HMDB
Glycerol 3-oxotetradecanoateHMDB
Propane-1,2,3-triol 3-oxotetradecanoic acidGenerator
Chemical FormulaC17H33O6
Average Molecular Mass333.440 g/mol
Monoisotopic Mass333.228 g/mol
CAS Registry Number128331-49-7
IUPAC Namepropane-1,2,3-triol 3-oxotetradecanoate
Traditional Nameglycerol 3-oxotetradecanoate
SMILESOCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O
InChI IdentifierInChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2/p-1
InChI KeyOBUIJXGSLHKGIH-UHFFFAOYSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Beta-keto acid
  • Keto fatty acid
  • Keto acid
  • 1,3-dicarbonyl compound
  • Sugar alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP4.7ChemAxon
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity79.41 m³·mol⁻¹ChemAxon
Polarizability29.45 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-0q4u-9280000000-1487e8921bcecbde6458Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-aa272a919295f1731f91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-aa272a919295f1731f91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-aa272a919295f1731f91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8Spectrum
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 IDHMDB0039848
FooDB IDFDB019503
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID25080122
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available