Showing Compound Card for Isopentacosane (CDB000254)

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Record Information
Version1.0
Created at2020-03-19 00:27:11 UTC
Updated at2020-11-18 16:34:58 UTC
CannabisDB IDCDB000254
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameIsopentacosane
Description2-methylTetracosane or Isopentacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, Isopentacosane is considered to be a hydrocarbon lipid molecule. Isopentacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Isopentacosane is the methylated derivative in position two of tetracosane. Tetracosane is an unbranched alkane hydrocarbon with the structural formula H3C(CH2)22CH3. Tetracosane has 14,490,245 thoeretical constitutional isomers and 252,260,276 possible stereoisomers. Isopentacosane has been detected, but not quantified in hop (Humulus lupus) and orange (Citrus sinensis) oil. Isopentacosane is also one of the hydrocarbons known to occur in Cannabis sativa plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tetracosane, 2-methylHMDB
Chemical FormulaC25H52
Average Molecular Weight352.68
Monoisotopic Molecular Weight352.4069
IUPAC Name2-methyltetracosane
Traditional Name2-methyltetracosane
CAS Registry Number1560-78-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C25H52/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(2)3/h25H,4-24H2,1-3H3
InChI KeyYNQOGIZOCQEUJR-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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point56 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.57ALOGPS
logP11.42ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity116.77 m³·mol⁻¹ChemAxon
Polarizability52.39 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-MSIsopentacosane , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01re-6961000000-bcf89f5ec42f6d09f5d2Spectrum
Predicted GC-MSIsopentacosane , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1119000000-07ddc8a3b680dd4b960a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zg1-6694000000-2594035581a8a5b1964a2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9270000000-251d8cb497aca5789d142016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-3469c8bc61965be0f2062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-e7b26904e1f7718a06032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4s-3592000000-1849db84cb08dcc1cf762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-7113ad71e9adb947170c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0009000000-7113ad71e9adb947170c2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-2279000000-ab093c63a188d66352492021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2009000000-af9b119efc32d3cd30072021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0pi0-9113000000-41d4ae01fedefdb0ed092021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c01bafca2305e0e161972021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031069
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003071
KNApSAcK IDNot Available
Chemspider ID459700
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527459
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 ]