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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-11 18:56:37 UTC
Update Date2023-02-21 17:23:55 UTC
HMDB IDHMDB0034148
Secondary Accession Numbers
  • HMDB34148
Metabolite Identification
Common Name2-Tridecanone
Description2-Tridecanone, also known as NSC 14763, 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. 2-Tridecanone is a coconut, dairy, and earthy tasting compound. 2-Tridecanone has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), red onion, green onion, evergreen blackberries (Rubus laciniatus), and welsh onions (Allium fistulosum). This could make 2-tridecanone a potential biomarker for the consumption of these foods. 2-Tridecanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. 2-Tridecanone, with regard to humans, has been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Tridecanone.
Structure
Data?1677000235
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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point29 °CNot Available
Boiling Point134.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility4.53 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.053 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+151.50131661259
DarkChem[M-H]-150.45631661259
DeepCCS[M+H]+156.8830932474
DeepCCS[M-H]-153.17130932474
DeepCCS[M-2H]-190.7630932474
DeepCCS[M+Na]+166.08930932474
AllCCS[M+H]+155.332859911
AllCCS[M+H-H2O]+151.632859911
AllCCS[M+NH4]+158.732859911
AllCCS[M+Na]+159.632859911
AllCCS[M-H]-156.132859911
AllCCS[M+Na-2H]-157.532859911
AllCCS[M+HCOO]-159.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-TridecanoneCCCCCCCCCCCC(C)=O1790.1Standard polar33892256
2-TridecanoneCCCCCCCCCCCC(C)=O1474.2Standard non polar33892256
2-TridecanoneCCCCCCCCCCCC(C)=O1498.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Tridecanone,1TMS,isomer #1CCCCCCCCCCC=C(C)O[Si](C)(C)C1675.1Semi standard non polar33892256
2-Tridecanone,1TMS,isomer #1CCCCCCCCCCC=C(C)O[Si](C)(C)C1639.6Standard non polar33892256
2-Tridecanone,1TMS,isomer #2C=C(CCCCCCCCCCC)O[Si](C)(C)C1630.8Semi standard non polar33892256
2-Tridecanone,1TMS,isomer #2C=C(CCCCCCCCCCC)O[Si](C)(C)C1644.0Standard non polar33892256
2-Tridecanone,1TBDMS,isomer #1CCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1899.0Semi standard non polar33892256
2-Tridecanone,1TBDMS,isomer #1CCCCCCCCCCC=C(C)O[Si](C)(C)C(C)(C)C1815.0Standard non polar33892256
2-Tridecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C1856.2Semi standard non polar33892256
2-Tridecanone,1TBDMS,isomer #2C=C(CCCCCCCCCCC)O[Si](C)(C)C(C)(C)C1816.4Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Tridecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32df2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Tridecanone EI-B (Non-derivatized)splash10-0a4l-9000000000-f27d8cbcbb2a9eea32df2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Tridecanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f808fb6276ffa0532bba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Tridecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Tridecanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Positive-QTOFsplash10-000t-0900000000-c9017be84af2da4e51c52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Positive-QTOFsplash10-001m-5900000000-a4523c8ba50f0bbb8fe72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Positive-QTOFsplash10-052f-9100000000-0510fef007462a834c872016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Negative-QTOFsplash10-0002-0900000000-0a75c90e81e8be6b586c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Negative-QTOFsplash10-0002-2900000000-863c7301548de32249a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Negative-QTOFsplash10-0a4i-9300000000-33b48d8cea1cba8a2e1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Negative-QTOFsplash10-0002-0900000000-304a4694823f53c2bb762021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Negative-QTOFsplash10-0002-0900000000-11010eaee98f487b0c402021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Negative-QTOFsplash10-052f-9200000000-87960424572cfb26102c2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 10V, Positive-QTOFsplash10-0awd-9200000000-c4145f265ccd2091ac5f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 20V, Positive-QTOFsplash10-0aor-9000000000-d951ef48c1f292d024a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Tridecanone 40V, Positive-QTOFsplash10-0a4l-9000000000-22169ab54c614d856b1a2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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
MarkerDB IDNot Available
Good Scents IDrw1029481
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.. .