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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:11 UTC
Update Date2022-03-07 03:17:48 UTC
HMDB IDHMDB0061866
Secondary Accession Numbers
  • HMDB61866
Metabolite Identification
Common NameTricosane
DescriptionTricosane, also known as CH3-[CH2]21-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 therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, tricosane is considered to be a hydrocarbon lipid molecule. Tricosane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Tricosane is an alkane tasting compound. Outside of the human body, Tricosane has been detected, but not quantified in, common hazelnuts. This could make tricosane a potential biomarker for the consumption of these foods. A straight chain alkane containing 23 carbon atoms.
Structure
Data?1563866241
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
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 AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+188.99231661259
DarkChem[M-H]-189.62831661259
DeepCCS[M+H]+185.15930932474
DeepCCS[M-H]-182.21630932474
DeepCCS[M-2H]-218.04530932474
DeepCCS[M+Na]+194.00430932474
AllCCS[M+H]+205.632859911
AllCCS[M+H-H2O]+203.032859911
AllCCS[M+NH4]+207.932859911
AllCCS[M+Na]+208.632859911
AllCCS[M-H]-192.332859911
AllCCS[M+Na-2H]-194.232859911
AllCCS[M+HCOO]-196.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TricosaneCCCCCCCCCCCCCCCCCCCCCCC2308.7Standard polar33892256
TricosaneCCCCCCCCCCCCCCCCCCCCCCC2306.8Standard non polar33892256
TricosaneCCCCCCCCCCCCCCCCCCCCCCC2303.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tricosane GC-MS (Non-derivatized)splash10-00dr-9200000000-6ce67e956bf5dac601a32014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tricosane EI-B (Non-derivatized)splash10-052f-9000000000-57d59760fb19a88b8aae2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tricosane EI-B (Non-derivatized)splash10-0a4l-9000000000-b55658471f93057544d62017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-7d2c02ef4beea8e4c5992017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tricosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 10V, Positive-QTOFsplash10-004i-0019000000-21194b8f6f55536b6e3b2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 20V, Positive-QTOFsplash10-004i-6779000000-bb139f49b93ab35c2a4a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 40V, Positive-QTOFsplash10-0006-9370000000-867d3736d944d5f7a2452016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 10V, Negative-QTOFsplash10-00di-0009000000-6748472bcf5ce294c17a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 20V, Negative-QTOFsplash10-00di-0009000000-cbe2cd4618d19fec91342016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 40V, Negative-QTOFsplash10-0abc-4894000000-b21c5571f5fc022058462016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 10V, Negative-QTOFsplash10-00di-0009000000-816e61fc29902f085fce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 20V, Negative-QTOFsplash10-00di-0009000000-816e61fc29902f085fce2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 40V, Negative-QTOFsplash10-00di-2289000000-a94501583f3dbf18f1b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 10V, Positive-QTOFsplash10-004i-2009000000-62dd05381d6365b8575c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 20V, Positive-QTOFsplash10-0adi-9003000000-3b3fa620557b20cc73c32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tricosane 40V, Positive-QTOFsplash10-0a4l-9000000000-83b2b675a83cbfe18f0d2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB005217
KNApSAcK IDC00032409
Chemspider ID12017
KEGG Compound IDC17433
BioCyc IDCPD-7947
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12534
PDB IDNot Available
ChEBI ID32934
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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]