Showing Compound Card for Nonatriacontane (CDB000113)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-18 23:25:15 UTC
Updated at2020-11-18 16:34:47 UTC
CannabisDB IDCDB000113
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameNonatriacontane
DescriptionNonatriacontane  (CH3-[CH2]37-CH3) belongs to the class of organic compounds known as alkanes, specifically long chain alkane, and has 39 carbon atoms in its unbranched, acyclic structure. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonatriacontane is possibly neutral. Nonatriacontane has been reported to be a part of the cuticle of some plant species (PMID: 7903139 ) in Melicope latifolia Ref:DOI ) and also found in Cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC39H80
Average Molecular Weight549.07
Monoisotopic Molecular Weight548.626
IUPAC Namenonatriacontane
Traditional Namenonatriacontane
CAS Registry Number7194-86-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C39H80/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3
InChI KeySNXOSZZZNFRFNZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • 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
logP11.29ALOGPS
logP17.8ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count36ChemAxon
Refractivity181.24 m³·mol⁻¹ChemAxon
Polarizability82.85 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 LinkAlkane
METLIN IDNot Available
PubChem Compound114842
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Estrada-Pena A, Guglielmone AA, Mangold AJ, Castella J: Patterns of cuticular hydrocarbon variation and genetic similarity between natural populations of Amblyomma cajennense (Acari: Ixodidae). Acta Trop. 1993 Oct;55(1-2):61-78. doi: 10.1016/0001-706x(93)90049-h. [PubMed:7903139 ]
  2. 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 ]