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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:34:58 UTC
Update Date2019-07-23 07:13:07 UTC
HMDB IDHMDB0059886
Secondary Accession Numbers
  • HMDB59886
Metabolite Identification
Common NamePentadecane
DescriptionPentadecane, also known as CH3-[CH2]13-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, pentadecane is considered to be a hydrocarbon lipid molecule. A straight-chain alkane with 15 carbon atoms. Pentadecane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Pentadecane is an alkane and waxy tasting compound. Outside of the human body, Pentadecane has been detected, but not quantified in, several different foods, such as pepper (c. annuum), papaya, pepper (c. frutescens), green bell peppers, and lemons. This could make pentadecane a potential biomarker for the consumption of these foods. Pentadecane is a potentially toxic compound. Pentadecane, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1563865987
Synonyms
ValueSource
CH3-[CH2]13-CH3ChEBI
N-PentadecaneChEBI
PentadekanChEBI
Chemical FormulaC15H32
Average Molecular Weight212.4146
Monoisotopic Molecular Weight212.250401024
IUPAC Namepentadecane
Traditional Namepentadecane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChI KeyYCOZIPAWZNQLMR-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 Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP10(8.17) g/LALOGPS
logP10(7.13) g/LChemAxon
logS10(-6.8) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity70.82 m³·mol⁻¹ChemAxon
Polarizability31.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+156.38331661259
DarkChem[M-H]-156.18231661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PentadecaneCCCCCCCCCCCCCCC1510.9Standard polar33892256
PentadecaneCCCCCCCCCCCCCCC1501.8Standard non polar33892256
PentadecaneCCCCCCCCCCCCCCC1501.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentadecane GC-MS (Non-derivatized)splash10-00dr-9100000000-452a2a67d79fe39993f42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane EI-B (Non-derivatized)splash10-0a4l-9000000000-32f5cf10a7d32e3cb81f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane CI-B (Non-derivatized)splash10-00dr-9310000000-1f5cf48a39fb43b9e3832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane EI-B (Non-derivatized)splash10-052f-9000000000-d5a220c9089d2bec52c22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane EI-B (Non-derivatized)splash10-052f-9000000000-02e5634c0c5383d948e02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane EI-B (Non-derivatized)splash10-0ab9-9000000000-f9490927a6ba7e26d9de2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane CI-B (Non-derivatized)splash10-03di-7390000000-f509a4515ba26bf8afce2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentadecane GC-MS (Non-derivatized)splash10-00dr-9100000000-452a2a67d79fe39993f42017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9700000000-e3df9cb24977e297d7812017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentadecane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a10927ade9b16f4b45f72014-10-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 10V, Positive-QTOFsplash10-03di-0090000000-adff04b56f884fdb95992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 20V, Positive-QTOFsplash10-03di-6590000000-4be3c5d5250705d0dae52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 40V, Positive-QTOFsplash10-052f-9200000000-7f373aa3427210cef22c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 10V, Negative-QTOFsplash10-03di-0090000000-19c1bce08715cbc155102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 20V, Negative-QTOFsplash10-03di-0090000000-dad82816aaf0289d21a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 40V, Negative-QTOFsplash10-03dj-6920000000-846615eefa013fbb3a172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 10V, Positive-QTOFsplash10-03di-8490000000-dce3c98653bd39c5e5f12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 20V, Positive-QTOFsplash10-0ab9-9000000000-5a1018761eb140e8c4fb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 40V, Positive-QTOFsplash10-052f-9000000000-91e1f893d952c65927552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 10V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 20V, Negative-QTOFsplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentadecane 40V, Negative-QTOFsplash10-03di-3690000000-a413dc902fa03b396eb12021-10-12Wishart 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)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011800
KNApSAcK IDC00001265
Chemspider ID11885
KEGG Compound IDC08388
BioCyc IDCPD-7946
BiGG IDNot Available
Wikipedia LinkPentadecane
METLIN IDNot Available
PubChem Compound12391
PDB IDNot Available
ChEBI ID28897
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 ReferencesNot Available