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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:42 UTC
Update Date2022-03-07 02:54:03 UTC
HMDB IDHMDB0034289
Secondary Accession Numbers
  • HMDB34289
Metabolite Identification
Common NameNonadecane
DescriptionNonadecane, also known as CH3-[CH2]17-CH3, 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. Nonadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, nonadecane is considered to be a hydrocarbon lipid molecule. Nonadecane is an alkane and bland tasting compound. 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.
Structure
Data?1563862540
Synonyms
ValueSource
CH3-[CH2]17-CH3ChEBI
N-NonadecaneChEBI
NonadekanChEBI
Perdeuterated nonadecanceMeSH
N-NONADECANE, 99%HMDB
Unknown branched fragment OF phospholipidHMDB
Unknown phospholipid fragmentHMDB
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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point32 °CNot Available
Boiling Point329.00 to 331.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.0e-05 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP10.388 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+172.48731661259
DarkChem[M-H]-173.72331661259
DeepCCS[M+H]+172.95230932474
DeepCCS[M-H]-168.93230932474
DeepCCS[M-2H]-206.55230932474
DeepCCS[M+Na]+182.21530932474
AllCCS[M+H]+185.332859911
AllCCS[M+H-H2O]+182.332859911
AllCCS[M+NH4]+188.132859911
AllCCS[M+Na]+188.932859911
AllCCS[M-H]-179.032859911
AllCCS[M+Na-2H]-180.532859911
AllCCS[M+HCOO]-182.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NonadecaneCCCCCCCCCCCCCCCCCCC1914.4Standard polar33892256
NonadecaneCCCCCCCCCCCCCCCCCCC1901.9Standard non polar33892256
NonadecaneCCCCCCCCCCCCCCCCCCC1903.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nonadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957d2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonadecane EI-B (Non-derivatized)splash10-052f-9000000000-7abd4eb0d6279ef163432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonadecane CI-B (Non-derivatized)splash10-014i-0190000000-321448047164212e6f1f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-5a80da60b7967272957d2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonadecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a592015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 10V, Positive-QTOFsplash10-014i-0090000000-542bac8faa6631491c0a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 20V, Positive-QTOFsplash10-014i-4590000000-213e04b2e4f54bb880dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 40V, Positive-QTOFsplash10-052f-9320000000-e47cc0261756e6509e802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 10V, Negative-QTOFsplash10-014i-0090000000-046b873aaf54e3a90eb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 20V, Negative-QTOFsplash10-014i-0090000000-5df6b379f15a1796fb612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 40V, Negative-QTOFsplash10-0gbc-6970000000-2838505a63b2cd30cd5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 10V, Positive-QTOFsplash10-014i-2090000000-0698d9c81477a516ecff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 20V, Positive-QTOFsplash10-0avi-9030000000-014049f502a5089990f22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 40V, Positive-QTOFsplash10-0a4l-9000000000-1411bdeda5b62c38fb072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 10V, Negative-QTOFsplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 20V, Negative-QTOFsplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonadecane 40V, Negative-QTOFsplash10-014i-1390000000-b075a52d73ac5fa82b622021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedChildren (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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1069421
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.. .