Showing Compound Card for Tritriacontane (CDB000171)

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Record Information
Version1.0
Created at2020-03-18 23:27:25 UTC
Updated at2020-11-18 16:34:52 UTC
CannabisDB IDCDB000171
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameTritriacontane
DescriptionTritriacontane, also known as CH3-[CH2]31-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Thus, tritriacontane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Tritriacontane has been detected in cardamoms, garden tomato (var.), and papaya. This could make tritriacontane a potential biomarker for the consumption of these foods. Tritriacontane is one of several hydrocarbons found in cannabis plants (PMID: 6991645 ) and Medicago arabica (PMID: 17793563 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CH3-[CH2]31-CH3ChEBI
N-TritriacontaneChEBI
Chemical FormulaC33H68
Average Molecular Weight464.89
Monoisotopic Molecular Weight464.5321
IUPAC Nametritriacontane
Traditional Nametritriacontane
CAS Registry Number630-05-7
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C33H68/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChI KeySUJUOAZFECLBOA-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
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
logP11.1ALOGPS
logP15.13ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity153.64 m³·mol⁻¹ChemAxon
Polarizability69.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSTritriacontane, non-derivatized, GC-MS Spectrumsplash10-00dr-9400000000-239b9eaf8c367aa41eaaSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0000900000-554502bfdf68b14512872016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4666900000-a17edd442f16c22675d32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-7799300000-4d81df182b78b15d436d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-3129eb25471da8ae81542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-ce14008b0903db6524482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-5777900000-feb661bddf86692d8e3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2000900000-f66f3f92eb361a8c2b752021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0aor-9001400000-0755c0d24ec69fea975a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-8e55138dbc3342e2957b2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000900000-7646db3e3d17df80351f2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000900000-e71be90b93fc834ef5382021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03di-2203900000-3daaf7588aa4f6303caf2021-10-21View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0301832
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001484
KNApSAcK IDC00001270
Chemspider ID11905
KEGG Compound IDC08393
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12411
PDB IDNot Available
ChEBI ID9751
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. Oro J, Nooner DW, Wikstrom SA: Paraffinic Hydrocarbons in Pasture Plants. Science. 1965 Feb 19;147(3660):870-3. doi: 10.1126/science.147.3660.870. [PubMed:17793563 ]