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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:50 UTC
Update Date2018-05-20 09:39:38 UTC
HMDB IDHMDB0059830
Secondary Accession Numbers
  • HMDB59830
Metabolite Identification
Common NameHeptadecane
Description, also known as CH3-[CH2]15-CH3 or heptadekan, 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 primarily detected in 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, 16-methylheptadecan-1-ol, 2,6,10,14-tetramethylheptadecane, and 2,6,10,15-tetramethylheptadecane. is an alkane tasting compound that can be found in a number of food items such as pepper (c. frutescens), black elderberry, pepper (spice), and sunflower. This makes a potential biomarker for the consumption of these food products.
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]15-CH3ChEBI
HeptadekanChEBI
N-HeptadecaneChEBI
Chemical FormulaC17H36
Average Molecular Weight240.4677
Monoisotopic Molecular Weight240.281701152
IUPAC Nameheptadecane
Traditional Nameheptadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChI KeyNDJKXXJCMXVBJW-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 Solubility1.4e-05 g/LALOGPS
logP9.01ALOGPS
logP8.02ChemAxon
logS-7.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity80.02 m³·mol⁻¹ChemAxon
Polarizability35.48 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-e60236cd7af59c7681fcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4a1e4072537ab44135b1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-415b614e80029b0ad229View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1190000000-a6359ab2d935d5122c82View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7910000000-267d2ca562575b9c866aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-9d54d5ad8d06d03023a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6790000000-2d10e1557faf364866fdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c135251d8917220e86b3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-205429686eae7febb7f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d567700875da9d2c7809View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6950000000-d0eadf13d426de10b40aView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-2907bb734486b688a95fView 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)Not Specified
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 IDFDB004729
KNApSAcK IDNot Available
Chemspider ID11892
KEGG Compound IDC01816
BioCyc IDHEPTADECANE-CPD
BiGG IDNot Available
Wikipedia LinkHeptadecane
METLIN IDNot Available
PubChem Compound12398
PDB IDNot Available
ChEBI ID16148
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barba C, Santa-Maria G, Herraiz M, Calvo MM: Rapid detection of radiation-induced hydrocarbons in cooked ham. Meat Sci. 2012 Mar;90(3):697-700. doi: 10.1016/j.meatsci.2011.10.016. Epub 2011 Nov 4. [PubMed:22100714 ]
  2. Fujii T, Yamakawa R, Terashima Y, Imura S, Ishigaki K, Kinjo M, Ando T: Propionates and acetates of chiral secondary alcohols: novel sex pheromone components produced by a lichen moth Barsine expressa (Arctiidae: Lithosiinae). J Chem Ecol. 2013 Jan;39(1):28-36. doi: 10.1007/s10886-012-0225-4. Epub 2012 Dec 19. [PubMed:23250706 ]
  3. Kim M, Chung H: Enhancement of the spectral selectivity of complex samples by measuring them in a frozen state at low temperatures in order to improve accuracy for quantitative analysis. Part II. Determination of viscosity for lube base oils using Raman spectroscopy. Analyst. 2013 Mar 7;138(5):1515-22. doi: 10.1039/c2an00023g. [PubMed:23342358 ]
  4. Lambe AT, Onasch TB, Croasdale DR, Wright JP, Martin AT, Franklin JP, Massoli P, Kroll JH, Canagaratna MR, Brune WH, Worsnop DR, Davidovits P: Transitions from functionalization to fragmentation reactions of laboratory secondary organic aerosol (SOA) generated from the OH oxidation of alkane precursors. Environ Sci Technol. 2012 May 15;46(10):5430-7. doi: 10.1021/es300274t. Epub 2012 May 4. [PubMed:22534114 ]
  5. Martinez RM, Barba C, Calvo MM, Santa-Maria G, Herraiz M: Rapid recognition of irradiated dry-cured ham by on-line coupling of reversed-phase liquid chromatography with gas chromatography and mass spectrometry. J Food Prot. 2011 Jun;74(6):960-6. doi: 10.4315/0362-028X.JFP-10-337. [PubMed:21669074 ]