Showing Compound Card for Dotriacontane (CDB000170)

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Record Information
Version1.0
Created at2020-03-18 23:27:23 UTC
Updated at2020-11-18 16:34:52 UTC
CannabisDB IDCDB000170
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameDotriacontane
DescriptionDotriacontane, also known as bicetyl or CH3-[CH2]30-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 consist entirely of hydrogen atoms and saturated carbon atoms. Thus, dotriacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Dotriacontane has been detected in coconuts, garden tomato (var.), papaya, and tea. This could make dotriacontane a potential biomarker for the consumption of these foods. Dotriacontane is also one of many hydrocarbons found in cannabis plants (PMID: 6991645 ). Alkanes have two main commercial sources: petroleum (crude oil) and natural gas. Alkanes from nonane to hexadecane (an alkane with sixteen carbon atoms) are liquids of higher viscosity, which are less suitable for use in gasoline. From this group on, the n-alkanes are generally solid (waxws) at standard conditions. Alkanes from hexadecane upwards form the most important components of fuel oil and lubricating oil. Alkanes with a chain length of approximately 35 or more carbon atoms are found in bitumen (asphalt), and are used in road surfacing. Mixtures of the normal alkanes are used as boiling point standards for simulated distillation by gas chromatography, a separation process used to improve the economics of oil and gas production.  
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
BicetylChEBI
CH3-[CH2]30-CH3ChEBI
N-DotriacontaneChEBI
DicetylHMDB
LacceranHMDB
Chemical FormulaC32H66
Average Molecular Weight450.87
Monoisotopic Molecular Weight450.5165
IUPAC Namedotriacontane
Traditional Namedotriacontane
CAS Registry Number544-85-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C32H66/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
InChI KeyQHMGJGNTMQDRQA-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

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point74 - 75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP11.07ALOGPS
logP14.69ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity149.03 m³·mol⁻¹ChemAxon
Polarizability67.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDotriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9300000000-8577d09fa353415a0cecSpectrum
GC-MSDotriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9300000000-8577d09fa353415a0cecSpectrum
Predicted GC-MSDotriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0076-9887200000-a67e6b6ae47f17f813aaSpectrum
Predicted GC-MSDotriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSDotriacontane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-9c9f73d94bbf095db07e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-5777900000-0414f587a458a902e8b42016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-7799200000-7674fae233a13b6ab7da2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-42b2440a289ec16559a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-1deb8be43fb4cd9dd0212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001m-5779600000-bebaa449b7978d5cad332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0000900000-7515811ca151970292882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0000900000-7515811ca151970292882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-2205900000-7a4dca374b5cdc4c46b02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2000900000-51a03e17b182e1993f702021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi3-9001300000-9a5a559f4644ef4780992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-261df280fbe767ef33412021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034005
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012240
KNApSAcK IDC00034834
Chemspider ID10542
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound11008
PDB IDNot Available
ChEBI ID36020
References
General References
  1. 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 ]