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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:42 UTC
Update Date2019-07-23 06:15:40 UTC
HMDB IDHMDB0034289
Secondary Accession Numbers
  • HMDB34289
Metabolite Identification
Common NameNonadecane
DescriptionNonadecane, also known as CH3-[CH2]17-CH3 or nonadekan, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, nonadecane is considered to be a hydrocarbon lipid molecule. Nonadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Nonadecane is an alkane and bland tasting compound. Outside of the human body, nonadecane has been detected, but not quantified in, several different foods, such as pomes, watermelons, yellow bell peppers, allspices, and papaya. This could make nonadecane a potential biomarker for the consumption of these foods. Nonadecane has been linked to the inborn metabolic disorders including celiac disease. Nonadecane is an alkane hydrocarbon with the chemical formula CH3(CH2)17CH3, simplified to C19H40.
Structure
Data?1563862540
Synonyms
ValueSource
CH3-[CH2]17-CH3ChEBI
N-NonadecaneChEBI
NonadekanChEBI
N-NONADECANE, 99%HMDB
Unknown branched fragment OF phospholipidHMDB
Unknown phospholipid fragmentHMDB
Perdeuterated nonadecanceHMDB
Chemical FormulaC19H40
Average Molecular Weight268.5209
Monoisotopic Molecular Weight268.31300128
IUPAC Namenonadecane
Traditional Namenonadecane
CAS Registry Number629-92-5
SMILES
CCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
InChI KeyLQERIDTXQFOHKA-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point32 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility8.4e-06 g/LALOGPS
logP9.55ALOGPS
logP8.91ChemAxon
logS-7.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity89.22 m³·mol⁻¹ChemAxon
Polarizability39.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7abd4eb0d6279ef16343Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0190000000-321448047164212e6f1fSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-542bac8faa6631491c0aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4590000000-213e04b2e4f54bb880ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9320000000-e47cc0261756e6509e80Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-046b873aaf54e3a90eb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-5df6b379f15a1796fb61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6970000000-2838505a63b2cd30cd5bSpectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a59Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not Quantified Children (1-13 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Children (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012627
KNApSAcK IDC00030827
Chemspider ID11895
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonadecane
METLIN IDNot Available
PubChem Compound12401
PDB IDNot Available
ChEBI ID32927
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .