Showing Compound Card for Nonadecane (CDB000156)

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Record Information
Version1.0
Created at2020-03-18 23:26:52 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000156
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameNonadecane
DescriptionNonadecane, also known as CH3-[CH2]17-CH3 or nonadekan, is a straight-chain alkane with 19 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons that consist entirely of hydrogen atoms and saturated carbon atoms. Nonadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. It has an alkane and bland taste, and has been detected in pomes, watermelons, yellow bell peppers, allspices, and papaya. This could make nonadecane a potential biomarker for the consumption of these foods. Nonadecane is as a component of essential oils isolated from Artemisia armeniaca and rose essential oil from Rosa damascene (PMID: 24459472 ). Nonadecane is also found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Weight268.52
Monoisotopic Molecular Weight268.313
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 Point330 °CWikipedia
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9100000000-5fe3d84ce22ed8bd9a592015-03-01View Spectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-5a80da60b7967272957dSpectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-7abd4eb0d6279ef16343Spectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-014i-0190000000-321448047164212e6f1fSpectrum
GC-MSNonadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9200000000-5a80da60b7967272957dSpectrum
Predicted GC-MSNonadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01oy-7930000000-bcab77cd22cb7a6ce0b4Spectrum
Predicted GC-MSNonadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-542bac8faa6631491c0a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4590000000-213e04b2e4f54bb880dd2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9320000000-e47cc0261756e6509e802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-046b873aaf54e3a90eb22016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-5df6b379f15a1796fb612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6970000000-2838505a63b2cd30cd5b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2090000000-0698d9c81477a516ecff2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avi-9030000000-014049f502a5089990f22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-1411bdeda5b62c38fb072021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-a4259c09321ba8e383f62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1390000000-b075a52d73ac5fa82b622021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034289
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
References
General References
  1. Sadraei H, Asghari G, Emami S: Inhibitory effect of Rosa damascena Mill flower essential oil, geraniol and citronellol on rat ileum contraction. Res Pharm Sci. 2013 Jan;8(1):17-23. [PubMed:24459472 ]
  2. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]