Showing Compound Card for 2-Methylhexacosane (CDB000164)

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Record Information
Version1.0
Created at2020-03-18 23:27:10 UTC
Updated at2020-12-07 19:07:12 UTC
CannabisDB IDCDB000164
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methylhexacosane
Description2-Methylhexacosane, also known as isoheptacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylhexacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. 2-methylhexacosane has been detected in alcoholic beverages and citrus. This could make 2-methylhexacosane a potential biomarker for the consumption of these foods. 2-Methylhexacosane is an abundant alkane found in cannabis plants (PMID: 6991645 ). 2-Methylhexacosane, in addition to other flavonoids, alkaloids and reducing sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-hexacosaneHMDB
IsoheptacosaneHMDB
Chemical FormulaC27H56
Average Molecular Weight380.73
Monoisotopic Molecular Weight380.4382
IUPAC Name2-methylhexacosane
Traditional Name2-methylhexacosane
CAS Registry Number1561-02-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C27H56/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(2)3/h27H,4-26H2,1-3H3
InChI KeyBEBPORIYFVRVCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point49 - 50.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.73ALOGPS
logP12.31ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity125.98 m³·mol⁻¹ChemAxon
Polarizability56.68 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Methylhexacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01re-6962000000-f9a3f5dad58ad148452dSpectrum
Predicted GC-MS2-Methylhexacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Methylhexacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1119000000-5c6a55279c1a30afed132016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05ar-7898000000-7bd71a49bf85d63e74112016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9373000000-2d2ed21677f8f62f48332016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-7171bef1795fb978dd692016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-d77b04f2898d5de5caaf2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-4596000000-6dbc68625d770a9dff122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-c28cff0006c681ff1da02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-c28cff0006c681ff1da02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-2229000000-22c1b86b65682049091d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-2009000000-79997ff67124a176f18f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ac0-9103000000-c299964713b277d440d42021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-6dc295f30f2f3d53b77d2021-09-25View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0032661
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010612
KNApSAcK IDNot Available
Chemspider ID133028
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound150931
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 ]