Showing Compound Card for 3-Methyl-heptacosane (CDB000256)

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Record Information
Version1.0
Created at2020-03-19 00:27:16 UTC
Updated at2020-11-18 16:34:58 UTC
CannabisDB IDCDB000256
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name3-Methyl-heptacosane
Description3-methyl-Heptacosane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 3-methyl-Heptacosane is considered to be a hydrocarbon lipid molecule. 3-Methyl- heptacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. 3-methyl-heptacosane is one of the hydrocarbons that known to occur in Cannabis sativa plants (PMID: 6991645 ). 3-methyl-heptacosane is a methylated derivative of heptacosane. Heptacosane can be found in a number of food items such as wild carrot, linden, sweet cherry, and papaya, which makes heptacosane a potential biomarker for the consumption of these food products.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H58
Average Molecular Weight394.77
Monoisotopic Molecular Weight394.4539
IUPAC Name(3R)-3-methylheptacosane
Traditional Name(3R)-3-methylheptacosane
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CC
InChI Identifier
InChI=1S/C28H58/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(3)5-2/h28H,4-27H2,1-3H3/t28-/m1/s1
InChI KeyNTRHFQVDDLHZMZ-MUUNZHRXSA-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 DescriptorsNot Available
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
logP10.94ALOGPS
logP12.75ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity130.58 m³·mol⁻¹ChemAxon
Polarizability58.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
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 Compound12052909
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 ]