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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:05:38 UTC
Update Date2022-03-07 02:54:03 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. Nonacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, nonacosane is considered to be a hydrocarbon lipid molecule. Nonacosane is a straight-chain hydrocarbon with a molecular formula of C29H60. Nonacosane has been identified within several essential oils. 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.
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

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point64 °CNot Available
Boiling Point440.00 to 441.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.8e-10 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP15.482 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.27231661259
DarkChem[M-H]-213.05631661259
DeepCCS[M+H]+206.89130932474
DeepCCS[M-H]-204.34130932474
DeepCCS[M-2H]-237.76230932474
DeepCCS[M+Na]+213.23430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
NonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2922.8Standard polar33892256
NonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2927.9Standard non polar33892256
NonacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCCC2900.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nonacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-802f5c3606ff42f87e672014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonacosane EI-B (Non-derivatized)splash10-0abl-9100000000-1d9663244f481f209c4f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-802f5c3606ff42f87e672017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0076-9765000000-eabfec39a3cefdeb44b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-c7a4e1835b5facb50f092015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 10V, Positive-QTOFsplash10-0a4i-0000900000-194ed55ed1b4567e0c4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 20V, Positive-QTOFsplash10-0a4i-6887900000-f6c1772edf4b6e78ec552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 40V, Positive-QTOFsplash10-052f-8697000000-4782523d2cad195511bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 10V, Negative-QTOFsplash10-0a4i-0000900000-e655edc0256e910faaeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 20V, Negative-QTOFsplash10-0a4i-0000900000-d057fa4da4b4fa723f602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 40V, Negative-QTOFsplash10-052f-5579200000-80a13dee560b6a9bb3232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 10V, Positive-QTOFsplash10-0a4i-2000900000-41ee98c5f2e66eb90fee2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 20V, Positive-QTOFsplash10-0a4i-9001300000-d8951b797f88adaf2ecb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-fecc60745d655f51bce62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 10V, Negative-QTOFsplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 20V, Negative-QTOFsplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonacosane 40V, Negative-QTOFsplash10-0a4i-2319800000-bd258a41c352bb2441272021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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
FooDB IDFDB006240
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
MarkerDB IDNot Available
Good Scents IDrw1269621
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.. .