Showing Compound Card for 2-Methyloctacosane (CDB000167)

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Record Information
Version1.0
Created at2020-03-18 23:27:16 UTC
Updated at2020-11-18 16:34:52 UTC
CannabisDB IDCDB000167
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Methyloctacosane
Description2-Methyloctacosane, also known as isononacosane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methyloctacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. 2-Methyloctacosane has been detected in alcoholic beverages, cereals and cereal products, and citrus. This could make 2-methyloctacosane a potential biomarker for the consumption of these foods. 2-Methyloctacosane is one of several hydrocarbons found in cannabis plants (PMID: 6991645 ). In addition to plant, 2-Methyloctacosane is one of an epicuticular hydrocarbons found in Drosophila mojavensis cluster species (PMID: 11710615 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-octacosaneHMDB
IsononacosaneHMDB
Chemical FormulaC29H60
Average Molecular Weight408.79
Monoisotopic Molecular Weight408.4695
IUPAC Name2-methyloctacosane
Traditional Name2-methyloctacosane
CAS Registry Number1560-98-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C29H60/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(2)3/h29H,4-28H2,1-3H3
InChI KeyYGCGPCUUTAKOEU-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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP10.89ALOGPS
logP13.2ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity135.18 m³·mol⁻¹ChemAxon
Polarizability61 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-Methyloctacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01y5-7974000000-bfb68de9e19585ca7ae6Spectrum
Predicted GC-MS2-Methyloctacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1111900000-3b8a7a7764d7508a64832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-7896300000-b5791ddde1b1d17dc8732016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbc-9486000000-f9f1323b2fd4701493802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-71034ae0e6ec95aeb86e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-a75275dc8d68e087631f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pbc-5698000000-428a239b0a67e2daaa122016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2000900000-a5d30729b616efdbdc082021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9001300000-002245af51d179b4d2e62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-392898a516e390d0b9cb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-966c20cc8a99f1ef091d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3309700000-fed826a38568de229f542021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029701
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000891
KNApSAcK IDC00052546
Chemspider ID452835
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519147
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 ]
  2. Etges WJ, Jackson LL: Epicuticular hydrocarbon variation in Drosophila mojavensis cluster species. J Chem Ecol. 2001 Oct;27(10):2125-49. doi: 10.1023/a:1012203222876. [PubMed:11710615 ]