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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:50 UTC
Update Date2019-07-23 07:13:00 UTC
HMDB IDHMDB0059830
Secondary Accession Numbers
  • HMDB59830
Metabolite Identification
Common NameHeptadecane
DescriptionHeptadecane, also known as CH3-[CH2]15-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, heptadecane is considered to be a hydrocarbon lipid molecule. Heptadecane is an organic compound, an alkane hydrocarbon with the chemical formula C17H36. The most compact and branched isomer would be tetra-tert-butylmethane, but its existence is believed to be impossible due to steric hindrance. The name may refer to any of 24894 theoretically possible structural isomers, or to a mixture thereof. Heptadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Heptadecane is an alkane tasting compound. Outside of the human body, heptadecane has been detected, but not quantified in, several different foods, such as lemon balms, coconuts, orange bell peppers, allspices, and pepper (c. annuum). This could make heptadecane a potential biomarker for the consumption of these foods. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes. The unbranched isomer is normal or n-heptadecane, CH3(CH2)15CH3. Indeed, it is believed to be the smallest "impossible" alkane.
Structure
Data?1563865980
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
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

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
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-9200000000-e60236cd7af59c7681fcSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-4a1e4072537ab44135b1Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-415b614e80029b0ad229Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-000i-1190000000-a6359ab2d935d5122c82Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7910000000-267d2ca562575b9c866aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0090000000-9d54d5ad8d06d03023a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-6790000000-2d10e1557faf364866fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-c135251d8917220e86b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-205429686eae7febb7f9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0090000000-d567700875da9d2c7809Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-6950000000-d0eadf13d426de10b40aSpectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-2907bb734486b688a95fSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
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 IDC00030472
Chemspider ID11892
KEGG Compound IDC01816
BioCyc IDHEPTADECANE-CPD
BiGG IDNot Available
Wikipedia LinkHeptadecane
METLIN IDNot Available
PubChem Compound12398
PDB IDNot Available
ChEBI ID16148
Food Biomarker OntologyNot Available
VMH IDNot Available
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 ]