Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2020-02-24 19:10:40 UTC
Primary IDFDB003030
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePalmitone
DescriptionPalmitone, also known as hebtriacontanone or pentadecyl ketone, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, palmitone is considered to be an oxygenated hydrocarbon lipid molecule. Palmitone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Palmitone has been detected, but not quantified in, a few different foods, such as herbs and spices, pepper (spice), and potato. This could make palmitone a potential biomarker for the consumption of these foods.
CAS Number502-73-8
Structure
Thumb
Synonyms
SynonymSource
16-HentriacontanoneChEBI
Dipentadecyl ketoneChEBI
16-HEBTRIACONTANONEHMDB
HebtriacontanoneHMDB
Hentricontan-16-oneHMDB
Pentadecyl ketoneHMDB
PalmitoneChEBI
16-HentriacontaneMeSH
Hentriacontan-16-onebiospider
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.68ALOGPS
logP13.07ChemAxon
logS-7.6ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity145.07 m³·mol⁻¹ChemAxon
Polarizability65.06 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC31H62O
IUPAC namehentriacontan-16-one
InChI IdentifierInChI=1S/C31H62O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(32)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-30H2,1-2H3
InChI KeyUNRFDARCMOHDBJ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCC
Average Molecular Weight450.8234
Monoisotopic Molecular Weight450.480066606
Classification
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.59%; H 13.86%; O 3.55%DFC
Melting PointMp 82-83°DFC
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 GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03ds-9554000000-11ff8692d59f1674bcdbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-e9951956523d50cf4e47JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0w2j-3985600000-c8da9a620ea0130c93a6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-6986100000-a71ccaba205656bd260cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-698acfbde2bf92f655abJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0040900000-1f7dfb57547056f0bd2dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0zfu-5391200000-9a6eb8bc11f493b1c112JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-052r-9240000000-721035e9568448ca266eJSpectraViewer | MoNA
ChemSpider ID85480
ChEMBL IDNot Available
KEGG Compound IDC08379
Pubchem Compound ID94741
Pubchem Substance IDNot Available
ChEBI ID5658
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31036
CRC / DFC (Dictionary of Food Compounds) IDCQB00-G:CQB00-G
EAFUS IDNot Available
Dr. Duke IDHENTRIACONTANONE|HENTRIACONTAN-16-ONE
BIGG IDNot Available
KNApSAcK IDC00001253
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.