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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-11 18:56:37 UTC
Update Date2019-07-23 06:15:18 UTC
HMDB IDHMDB0034148
Secondary Accession Numbers
  • HMDB34148
Metabolite Identification
Common Name2-Tridecanone
Description2-Tridecanone, also known as NSC 14763 or fema 3388, 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, 2-tridecanone is considered to be an oxygenated hydrocarbon lipid molecule. A methyl ketone that is tridecane in which the methylene hydrogens at position 2 are replaced by an oxo group. 2-Tridecanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 2-Tridecanone is a coconut, dairy, and earthy. Outside of the human body, 2-tridecanone has been detected, but not quantified in, several different foods, such as fruits, citrus, milk and milk products, onion-family vegetables, and garden onions. This could make 2-tridecanone a potential biomarker for the consumption of these foods. 2-Tridecanone has been linked to the inborn metabolic disorders including celiac disease.
Structure
Data?1563862518
Synonyms
ValueSource
Hendecyl methyl ketoneChEBI
Methyl N-undecyl ketoneChEBI
Methyl undecyl ketoneChEBI
NSC 14763ChEBI
TridecanoneChEBI
Tridecanone-2ChEBI
2-TridecankjeHMDB
Ammonium palmitateHMDB
FEMA 3388HMDB
Mathyl undecyl kepojeHMDB
Tridecan-2-oneHMDB
2-TridecanoneChEBI
Chemical FormulaC13H26O
Average Molecular Weight198.3449
Monoisotopic Molecular Weight198.198365454
IUPAC Nametridecan-2-one
Traditional Name2-tridecanone
CAS Registry Number593-08-8
SMILES
CCCCCCCCCCCC(C)=O
InChI Identifier
InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
InChI KeyCYIFVRUOHKNECG-UHFFFAOYSA-N
Chemical Taxonomy
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:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point29 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00082 g/LALOGPS
logP5.22ALOGPS
logP4.81ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)19.64ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity62.23 m³·mol⁻¹ChemAxon
Polarizability26.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32dfSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32dfSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f808fb6276ffa0532bbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-c9017be84af2da4e51c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001m-5900000000-a4523c8ba50f0bbb8fe7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-0510fef007462a834c87Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-0a75c90e81e8be6b586cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-2900000000-863c7301548de32249a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9300000000-33b48d8cea1cba8a2e1aSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-17898.116 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-27981.561 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012424
KNApSAcK IDC00036263
Chemspider ID11132
KEGG Compound IDNot Available
BioCyc IDCPD-7901
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11622
PDB IDNot Available
ChEBI ID77928
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .