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Showing Compound 3-Oxooctanoic acid glycerides (FDB019500)

Record Information
Version1.0
Creation date2010-04-08 22:14:23 UTC
Update date2019-11-26 03:17:33 UTC
Primary IDFDB019500
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Oxooctanoic acid glycerides
Description3-Oxooctanoic acid glycerides belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. 3-Oxooctanoic acid glycerides is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Oxooctanoic acid glycerides is a mild and fatty tasting compound. 3-Oxooctanoic acid glycerides has been detected, but not quantified in, milk and milk products. This could make 3-oxooctanoic acid glycerides a potential biomarker for the consumption of these foods.
CAS Number128331-48-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Oxooctanoate glyceridesGenerator
3-Oxooctanoic acid glycerideHMDB
FEMA 3771HMDB
Glycerol 3-oxooctanoateHMDB
Propane-1,2,3-triol 3-oxooctanoic acidGenerator
Predicted Properties
PropertyValueSource
logP2.03ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area57.2 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity51.81 m³·mol⁻¹ChemAxon
Polarizability16.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H21O6
IUPAC namepropane-1,2,3-triol 3-oxooctanoate
InChI IdentifierInChI=1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2/p-1
InChI KeyMGCDWHRMOGSFGG-UHFFFAOYSA-M
Isomeric SMILESOCC(O)CO.CCCCCC(=O)CC([O-])=O
Average Molecular Weight249.2808
Monoisotopic Molecular Weight249.133813404
Classification
Description Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassMedium-chain keto acids and derivatives
Direct ParentMedium-chain keto acids and derivatives
Alternative Parents
Substituents
  • Medium-chain keto acid
  • Beta-keto acid
  • 1,3-dicarbonyl compound
  • Sugar alcohol
  • Ketone
  • Carboxylic acid derivative
  • Carboxylic acid
  • Polyol
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Oxooctanoic acid glycerides, TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0q4u-9280000000-1487e8921bcecbde6458Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-3ce5640c728f57f4151b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-3ce5640c728f57f4151b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-3ce5640c728f57f4151b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-481113a775cb467ddca22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-481113a775cb467ddca22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-0090000000-481113a775cb467ddca22016-08-03View Spectrum
NMRNot Available
ChemSpider ID30777370
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25080121
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39845
CRC / DFC (Dictionary of Food Compounds) IDMBJ56-U:MBK39-W
EAFUS ID2851
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038221
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
mild
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  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