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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:11 UTC
Update Date2017-10-23 19:16:01 UTC
HMDB IDHMDB0061866
Secondary Accession Numbers
  • HMDB61866
Metabolite Identification
Common NameTricosane
DescriptionTricosane belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]21-CH3ChEBI
N-TricosaneChEBI
Chemical FormulaC23H48
Average Molecular Weight324.6272
Monoisotopic Molecular Weight324.375601536
IUPAC Nametricosane
Traditional Nametricosane
CAS Registry Number638-67-5
SMILES
CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C23H48/c1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2/h3-23H2,1-2H3
InChI KeyFIGVVZUWCLSUEI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acyclic alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassAlkanes
Sub ClassAcyclic alkanes
Direct ParentAcyclic alkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological Location:

  Biofluid and excreta:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.0e-06 g/LALOGPS
logP10.3ALOGPS
logP10.69ChemAxon
logS-7.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity107.63 m³·mol⁻¹ChemAxon
Polarizability48.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9200000000-6ce67e956bf5dac601a3View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-57d59760fb19a88b8aaeView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-b55658471f93057544d6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-7d2c02ef4beea8e4c599View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0019000000-21194b8f6f55536b6e3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6779000000-bb139f49b93ab35c2a4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9370000000-867d3736d944d5f7a245View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-6748472bcf5ce294c17aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0009000000-cbe2cd4618d19fec9134View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abc-4894000000-b21c5571f5fc02205846View in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Saliva
Tissue LocationNot Available
PathwaysNot Available
NameSMPDB/PathwhizKEGG
No entries found
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB006457
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC17433
BioCyc IDCPD-7947
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12534
PDB IDNot Available
ChEBI ID32934
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Cassagne C, Lessire R: Studies on alkane biosynthesis in epidermis of Allium porrum L. leaves. Direct synthesis of tricosane from lignoceric acid. Arch Biochem Biophys. 1974 Nov;165(1):274-80. [PubMed:4441076 ]
  2. Sloutskin E, Sirota EB, Kraack H, Ocko BM, Deutsch M: Surface freezing in n-alkane solutions: the relation to bulk phases. Phys Rev E Stat Nonlin Soft Matter Phys. 2001 Sep;64(3 Pt 1):031708. Epub 2001 Aug 29. [PubMed:11580356 ]
  3. Bernhardt PV, Bramley R, Geue RJ, Ralph SF, Sargeson AM: An expanded cavity hexaamine cage for copper(II). Dalton Trans. 2007 Mar 28;(12):1244-9. Epub 2007 Feb 19. [PubMed:17353957 ]
  4. Ellis TK, Clayton SM Jr, Powell DR, Taylor RW: 21-(4-Methyl-phenyl-sulfon-yl)-4,7,13,16-tetra-oxa-1,10,21-triaza-bicyclo-[8.8.5] tricosane-19,23-dione: an N-tosyl-ated macrobicyclic dilactam. Acta Crystallogr Sect E Struct Rep Online. 2011 Jun 1;67(Pt 6):o1533. doi: 10.1107/S1600536811018873. Epub 2011 May 28. [PubMed:21754893 ]
  5. Jung N, Yun M, Jeon S: Phase transitions between the rotator phases of paraffin investigated using silicon microcantilevers. J Chem Phys. 2012 Mar 14;136(10):104903. doi: 10.1063/1.3692296. [PubMed:22423857 ]
  6. Miguel MG, Nunes S, Cruz C, Duarte J, Antunes MD, Cavaco AM, Mendes MD, Lima AS, Pedro LG, Barroso JG, Figueiredo AC: Propolis volatiles characterisation from acaricide-treated and -untreated beehives maintained at Algarve (Portugal). Nat Prod Res. 2013 Apr;27(8):743-9. doi: 10.1080/14786419.2012.696261. Epub 2012 Jun 25. [PubMed:22724515 ]
  7. Wikipedia [Link]
  8. Donald W. Hildebrandt, Richard E. Keyel, 'Method for controlling insects of the family vespidae utilizing interspecific insecticidal bait.' U.S. Patent US4851218, issued May, 1980. [Link]