Showing Compound Card for Hexatriacontane (CDB000106)

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Record Information
Version1.0
Created at2020-03-18 23:24:59 UTC
Updated at2020-12-07 19:07:06 UTC
CannabisDB IDCDB000106
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexatriacontane
DescriptionHexatriacontane, also known as CH3-[CH2]34-CH3, belongs to the class of organic compounds known as alkanes and has 36 carbons 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. Hexatriacontane is possibly neutral. Hexatracontane occurs in three polymorphic crystal forms. Form I melts at 76 °C with an enthalpy of fusion of 88.74 kJ·mol−1. Two solid phase transitions precede the melting point. At 72 °C the conversion of Form III to Form II takes place, at 74 °C the conversion from Form II to Form I. At room temperature, crystal form III is the thermodynamically stable form. The compound can occur in monoclinic crystal lattices for Forms II and III and an orthorhombic crystal lattice for Form I. Recently, the presence of hexatriacontane in methanolic extracts from Achyranthes aspera has been related to an increased antidepressant activity in a Forced Swim and Tail suspension test in mice (PMID: 29256630 ), by raising cortical and hippocampal monoamine levels. Hexatriacontane is also found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]34-CH3ChEBI
N-HexatriacontaneChEBI
Chemical FormulaC36H74
Average Molecular Weight506.97
Monoisotopic Molecular Weight506.5791
IUPAC Namehexatriacontane
Traditional Namehexatriacontane
CAS Registry Number2040-92-8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C36H74/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-36H2,1-2H3
InChI KeyYDLYQMBWCWFRAI-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 Descriptors
Ontology
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP11.22ALOGPS
logP16.47ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count33ChemAxon
Refractivity167.44 m³·mol⁻¹ChemAxon
Polarizability76.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHexatriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9300000000-a6079f2d748d499ee531Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000090000-5d48453253e8148e5f832019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-5799680000-b4e2827ec43ca0e58b602019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-6799600000-e86f137f770be6fde34e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000090000-c7ad32b918c467ff252f2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000090000-f3100bc9e7d2b74049cd2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-5999830000-50dd4f2b8376fdc239982019-02-23View 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 LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12412
PDB IDNot Available
ChEBI ID72688
References
General References
  1. Goel RK, Gawande DY, Lagunin AA, Poroikov VV: Pharmacological repositioning of Achyranthes aspera as an antidepressant using pharmacoinformatic tools PASS and PharmaExpert: a case study with wet lab validation. SAR QSAR Environ Res. 2018 Jan;29(1):69-81. doi: 10.1080/1062936X.2017.1408683. Epub 2017 Dec 19. [PubMed:29256630 ]
  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 ]