Record Information
Version1.0
Creation date2010-04-08 22:14:24 UTC
Update date2018-05-29 01:42:15 UTC
Primary IDFDB019503
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Oxotetradecanoic acid glycerides
DescriptionIt is used as a food additive . 3-Oxotetradecanoic acid glycerides is found in milk and milk products.
CAS Number128331-49-7
Structure
Thumb
Synonyms
SynonymSource
3-Oxotetradecanoate glyceridesGenerator
3-Oxotetradecanoic acid glycerideHMDB
FEMA 3772HMDB
Glycerol 3-oxotetradecanoateHMDB
Propane-1,2,3-triol 3-oxotetradecanoic acidGenerator
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC17H33O6
IUPAC namepropane-1,2,3-triol 3-oxotetradecanoate
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
Isomeric SMILESOCC(O)CO.CCCCCCCCCCCC(=O)CC([O-])=O
Average Molecular Weight333.4403
Monoisotopic Molecular Weight333.227713788
Classification
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
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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS ( TMS) - 70eV, Positivesplash10-0q4u-9280000000-1487e8921bcecbde6458View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-aa272a919295f1731f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0009000000-aa272a919295f1731f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0009000000-aa272a919295f1731f91View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0009000000-78965b76d80479e1afa8View in MoNA
ChemSpider ID30777374
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25080122
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39848
CRC / DFC (Dictionary of Food Compounds) IDMBJ56-U:MBK44-U
EAFUS ID2854
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038231
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference