Showing Compound Card for Pentadecane (CDB000152)

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Record Information
Version1.0
Created at2020-03-18 23:26:43 UTC
Updated at2020-11-18 16:34:51 UTC
CannabisDB IDCDB000152
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePentadecane
DescriptionPentadecane, also known as CH3-[CH2]13-CH3, is a straight-chain alkane with 15 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Pentadecane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Pentadecane has an alkane and waxy taste. It has been detected in 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 has also been found in many different plants and essential oils as a volatile (PMID: 23847066 , 23973758 ), and in cannabis plant as well (PMID: 6991645 ). Pentadecane is also found in cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]13-CH3ChEBI
N-PentadecaneChEBI
PentadekanChEBI
Chemical FormulaC15H32
Average Molecular Weight212.41
Monoisotopic Molecular Weight212.2504
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point16.8 to 10.0 °CWikipedia
Boiling Point270.00 °CWikipedia
Water Solubility2.87 μg/LWikipedia
logP7.13Wikipedia
Predicted Properties
PropertyValueSource
logP8.17ALOGPS
logP7.13ChemAxon
logS-6.8ALOGPS
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-a10927ade9b16f4b45f72014-10-20View Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-32f5cf10a7d32e3cb81fSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9310000000-1f5cf48a39fb43b9e383Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-d5a220c9089d2bec52c2Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-02e5634c0c5383d948e0Spectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-0ab9-9000000000-f9490927a6ba7e26d9deSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-03di-7390000000-f509a4515ba26bf8afceSpectrum
GC-MSPentadecane, non-derivatized, GC-MS Spectrumsplash10-00dr-9100000000-452a2a67d79fe39993f4Spectrum
Predicted GC-MSPentadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-056u-9700000000-e3df9cb24977e297d781Spectrum
Predicted GC-MSPentadecane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0090000000-adff04b56f884fdb95992016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-6590000000-4be3c5d5250705d0dae52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9200000000-7f373aa3427210cef22c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-19c1bce08715cbc155102016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-dad82816aaf0289d21a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-6920000000-846615eefa013fbb3a172016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-8490000000-dce3c98653bd39c5e5f12021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-9000000000-5a1018761eb140e8c4fb2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-91e1f893d952c65927552021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0090000000-3e54a297cd20416e2d032021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-3690000000-a413dc902fa03b396eb12021-10-12View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059886
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General References
  1. Radulovic NS, Mladenovic MZ, Blagojevic PD: A 'low-level' chemotaxonomic analysis of the plant family Apiaceae: the case of Scandix balansae Reut. ex Boiss. (tribe Scandiceae). Chem Biodivers. 2013 Jul;10(7):1202-19. doi: 10.1002/cbdv.201300106. [PubMed:23847066 ]
  2. Li C, Xu F, Cao C, Shang MY, Zhang CY, Yu J, Liu GX, Wang X, Cai SQ: Comparative analysis of two species of Asari Radix et Rhizoma by electronic nose, headspace GC-MS and chemometrics. J Pharm Biomed Anal. 2013 Nov;85:231-8. doi: 10.1016/j.jpba.2013.07.034. Epub 2013 Aug 7. [PubMed:23973758 ]
  3. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]