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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:38 UTC
Update Date2019-07-23 06:15:40 UTC
HMDB IDHMDB0034288
Secondary Accession Numbers
  • HMDB34288
Metabolite Identification
Common NameNonacosane
DescriptionNonacosane, also known as CH3-[CH2]27-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. Thus, nonacosane is considered to be a hydrocarbon lipid molecule. Nonacosane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, nonacosane has been detected, but not quantified in, several different foods, such as peachs, ginkgo nuts, cauliflowers, arabica coffee, and lambsquarters. This could make nonacosane a potential biomarker for the consumption of these foods. Nonacosane occurs naturally and has been reported to be a component of a pheromone of Orgyia leucostigma, and evidence suggests it plays a role in the chemical communication of several insects, including the female Anopheles stephensi (a mosquito). It can also be prepared synthetically. It has 1,590,507,121 constitutional isomers. Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60, and the structural formula CH3(CH2)27CH3. Nonacosane has been identified within several essential oils.
Structure
Data?1563862540
Synonyms
ValueSource
CH3-[CH2]27-CH3ChEBI
N-NonacosaneChEBI
Chemical FormulaC29H60
Average Molecular Weight408.7867
Monoisotopic Molecular Weight408.46950192
IUPAC Namenonacosane
Traditional Namenonacosane
CAS Registry Number630-03-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C29H60/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3
InChI KeyIGGUPRCHHJZPBS-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:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point64 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.4e-06 g/LALOGPS
logP10.9ALOGPS
logP13.36ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity135.23 m³·mol⁻¹ChemAxon
Polarizability61.27 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-9300000000-802f5c3606ff42f87e67Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abl-9100000000-1d9663244f481f209c4fSpectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-802f5c3606ff42f87e67Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9765000000-eabfec39a3cefdeb44b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000900000-194ed55ed1b4567e0c4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-6887900000-f6c1772edf4b6e78ec55Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8697000000-4782523d2cad195511bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-e655edc0256e910faaebSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-d057fa4da4b4fa723f60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-5579200000-80a13dee560b6a9bb323Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-c7a4e1835b5facb50f09Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012626
KNApSAcK IDC00001260
Chemspider ID11903
KEGG Compound IDC08384
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonacosane
METLIN IDNot Available
PubChem Compound12409
PDB IDNot Available
ChEBI ID7613
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.. .