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Record Information
StatusDetected but not Quantified
Creation Date2013-03-07 21:36:12 UTC
Update Date2019-01-11 20:54:50 UTC
Secondary Accession Numbers
  • HMDB59909
Metabolite Identification
Common NameEicosane
DescriptionEicosane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2
Chemical FormulaC20H42
Average Molecular Weight282.5475
Monoisotopic Molecular Weight282.328651344
IUPAC Nameicosane
Traditional Nameeicosane
CAS Registry NumberNot Available
InChI Identifier
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors

Biological location:

Physical Properties
StateNot Available
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility6.9e-06 g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity93.82 m³·mol⁻¹ChemAxon
Polarizability41.94 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-8803c91354a1f4960a85View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-e134070d5bd2cd5dee70View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-1fd25ca00429cf4bd43dView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-001i-0190000000-81b5d2ec93cf739de33dView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-8803c91354a1f4960a85View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01oy-7930000000-a5a9b082673eeafa59fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0090000000-ef9266b4b096cf893a46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-4590000000-6f101d621da0fe5e7357View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9330000000-f24eba03ec54f2f1d504View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-f01176d740a265b10e81View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0090000000-b6e5280c48745c65e549View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-5980000000-7fff407e6bd02c2d99deView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-b92ea993ede560d3e264View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Normal Concentrations
FecesDetected but not Quantified Adult (>18 years old)Both
SalivaDetected but not Quantified Adult (>18 years old)BothNormal details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004727
KNApSAcK IDNot Available
Chemspider ID7929
KEGG Compound IDNot Available
BioCyc IDCPD-14231
BiGG IDNot Available
Wikipedia LinkIcosane
METLIN IDNot Available
PubChem Compound8222
ChEBI ID43619
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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  11. Samori C, Guerrini A, Varchi G, Beretta GL, Fontana G, Bombardelli E, Carenini N, Zunino F, Bertucci C, Fiori J, Battaglia A: The role of polyamine architecture on the pharmacological activity of open lactone camptothecin-polyamine conjugates. Bioconjug Chem. 2008 Nov 19;19(11):2270-9. doi: 10.1021/bc800033r. [PubMed:18839979 ]
  12. Avendano C, Lafitte T, Adjiman CS, Galindo A, Muller EA, Jackson G: SAFT-gamma force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes. J Phys Chem B. 2013 Mar 7;117(9):2717-33. doi: 10.1021/jp306442b. Epub 2013 Feb 27. [PubMed:23311931 ]
  13. Brown KN, Geue RJ, Hambley TW, Hockless DC, Rae AD, Sargeson AM: Specificity in template syntheses of hexaaza-macrobicyclic cages: [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+. Org Biomol Chem. 2003 May 7;1(9):1598-608. [PubMed:12926293 ]
  14. Cai H, Li Z, Huang CW, Shahinian AH, Wang H, Park R, Conti PS: Evaluation of copper-64 labeled AmBaSar conjugated cyclic RGD peptide for improved microPET imaging of integrin alphavbeta3 expression. Bioconjug Chem. 2010 Aug 18;21(8):1417-24. doi: 10.1021/bc900537f. [PubMed:20666401 ]
  15. Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane hexa-fluorido-silicate. Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1958-9. doi: 10.1107/S1600536811026006. Epub 2011 Jul 9. [PubMed:22090998 ]
  16. Baatour O, Tarchoune I, Mahmoudi H, Nassri N, Abidi W, Kaddour R, Hamdaoui G, Nasri-Ayachi MB, Lachaal M, Marzouk B: Culture conditions and salt effects on essential oil composition of sweet marjoram (Origanum majorana) from Tunisia. Acta Pharm. 2012 Jun;62(2):251-61. doi: 10.2478/v10007-012-0019-9. [PubMed:22750822 ]
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  19. Kadali KK, Simons KL, Skuza PP, Moore RB, Ball AS: A complementary approach to identifying and assessing the remediation potential of hydrocarbonoclastic bacteria. J Microbiol Methods. 2012 Mar;88(3):348-55. doi: 10.1016/j.mimet.2011.12.006. Epub 2012 Jan 5. [PubMed:22245375 ]
  20. Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane bis-(hexa-fluorido-phosphate). Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1929-30. doi: 10.1107/S1600536811025992. Epub 2011 Jul 6. [PubMed:22090974 ]