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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:36:12 UTC
Update Date2018-05-20 00:15:38 UTC
HMDB IDHMDB0059909
Secondary Accession Numbers
  • HMDB59909
Metabolite Identification
Common NameEicosane
Description, also known as eicosane or CH3-[CH2]18-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, is considered to be a hydrocarbon lipid molecule. exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. has been detected in multiple biofluids, such as feces and saliva. Within the cell, is primarily located in the membrane (predicted from logP). is also a parent compound for other transformation products, including but not limited to, icosanedioic acid, 1,2-icosanediol, and 2-amino-1,3,4,5-icosanetetrol. is an alkane and waxy tasting compound that can be found in a number of food items such as allspice, linden, dill, and hyssop. This makes a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]18-CH3ChEBI
N-EicosaneChEBI
OctyldodecaneChEBI
IcosaneHMDB
Chemical FormulaC20H42
Average Molecular Weight282.5475
Monoisotopic Molecular Weight282.328651344
IUPAC Nameicosane
Traditional Nameeicosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChI KeyCBFCDTFDPHXCNY-UHFFFAOYSA-N
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
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.9e-06 g/LALOGPS
logP9.78ALOGPS
logP9.36ChemAxon
logS-7.6ALOGPS
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
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
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
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
PDB IDLFA
ChEBI ID43619
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
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