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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:31:50 UTC
Update Date2021-09-07 17:05:38 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. Heptadecane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 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 an alkane tasting compound. 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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.4e-05 g/LALOGPS
logP10(9.01) g/LALOGPS
logP10(8.02) g/LChemAxon
logS10(-7.2) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.41931661259
DarkChem[M-H]-164.72631661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Heptadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fc2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptadecane EI-B (Non-derivatized)splash10-052f-9000000000-4a1e4072537ab44135b12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptadecane EI-B (Non-derivatized)splash10-0a4i-9000000000-415b614e80029b0ad2292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptadecane CI-B (Non-derivatized)splash10-000i-1190000000-a6359ab2d935d5122c822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Heptadecane GC-MS (Non-derivatized)splash10-00dr-9200000000-e60236cd7af59c7681fc2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-06tf-7910000000-267d2ca562575b9c866a2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Heptadecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9100000000-2907bb734486b688a95f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 10V, Negative-QTOFsplash10-000i-0090000000-205429686eae7febb7f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 20V, Negative-QTOFsplash10-000i-0090000000-d567700875da9d2c78092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 40V, Negative-QTOFsplash10-000i-6950000000-d0eadf13d426de10b40a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 10V, Negative-QTOFsplash10-000i-0090000000-8a2f2b469fd423c6c0a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 20V, Negative-QTOFsplash10-000i-0090000000-8a2f2b469fd423c6c0a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 40V, Negative-QTOFsplash10-000i-1790000000-a385d699053071c09ec62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 10V, Positive-QTOFsplash10-0006-0090000000-9d54d5ad8d06d03023a12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 20V, Positive-QTOFsplash10-0006-6790000000-2d10e1557faf364866fd2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 40V, Positive-QTOFsplash10-052f-9200000000-c135251d8917220e86b32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 10V, Positive-QTOFsplash10-0006-3090000000-b1aa77faad68c3e4e6f42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 20V, Positive-QTOFsplash10-0a4l-9210000000-d68fe161066f3e8a45f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Heptadecane 40V, Positive-QTOFsplash10-0a4l-9000000000-eeba181c8fb27787dd852021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
MarkerDB IDNot Available
Good Scents 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 ]