Showing Compound Card for Henicosane (CDB000354)

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Record Information
Version1.0
Created at2020-03-19 00:32:34 UTC
Updated at2020-11-18 16:35:05 UTC
CannabisDB IDCDB000354
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHenicosane
DescriptionHeneicosane, also known as cH3-[cH2]19-cH3, is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, heneicosane is considered to be a hydrocarbon lipid molecule. Heneicosane is an alkane and waxy tasting compound and can be found in a number of food items such as orange bell pepper, yellow bell pepper, lemon balm, and pepper (c. annuum), which makes heneicosane a potential biomarker for the consumption of these food products. The term higher alkanes is sometimes used literally as "alkanes with a higher number of carbon atoms". One definition distinguishes the higher alkanes as the n-alkanes that are solid under natural conditions . Henicosane is possibly neutral. Henicosane is one of many hydrocarbons that are known in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC41H86
Average Molecular Weight579.14
Monoisotopic Molecular Weight578.673
IUPAC Namehenicosane; icosane
Traditional Nameeicosane; heneicosane
CAS Registry Number629-94-7
SMILES
CCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C21H44.C20H42/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3;3-20H2,1-2H3
InChI KeySWXDIPSJIVFXHL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.98ALOGPS
logP9.8ChemAxon
logS-7.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count35ChemAxon
Refractivity98.42 m³·mol⁻¹ChemAxon
Polarizability44.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129818893
PDB IDNot Available
ChEBI IDNot Available
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 ]