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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 19:05:14 UTC
Update Date2018-05-19 23:38:39 UTC
HMDB IDHMDB0034282
Secondary Accession Numbers
  • HMDB34282
Metabolite Identification
Common NameLignocerane
DescriptionLignocerane is found in allspice. Lignocerane is isolated from plant sources e.g. rose and orange oils Tetracosane, also called tetrakosane, is an alkane hydrocarbon with the structural formula H(CH2)24H. As with other alkanes, its name is derived from Greek for the number of carbon atoms, 24, in the molecule. It has 14,490,245 constitutional isomers
Structure
Thumb
Synonyms
ValueSource
CH3-[CH2]22-CH3ChEBI
N-TetracosaneChEBI
Chemical FormulaC24H50
Average Molecular Weight338.6538
Monoisotopic Molecular Weight338.3912516
IUPAC Nametetracosane
Traditional Nametetracosane
CAS Registry Number646-31-1
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C24H50/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3
InChI KeyPOOSGDOYLQNASK-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point54 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.6e-06 g/LALOGPS
logP10.43ALOGPS
logP11.13ChemAxon
logS-7.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity112.23 m³·mol⁻¹ChemAxon
Polarizability50.52 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)splash10-000i-9500000000-6546889d1829615d6588View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9100000000-800fccba1318c9c04367View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-5f5f24490eda4e1b4d66View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-eb1df71fee79807844a1View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-000i-9500000000-6546889d1829615d6588View in MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-000i-9400000000-9ef8f6a840d98acab5c7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-8960000000-119f3afd52cf9733cac8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0009000000-7fb240896e91309e7132View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5879000000-4a911e13fd61f676eed7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9680000000-7d0351f2f4334352d067View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-0d86d257e0ef70549daaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0009000000-b5f7114eaabf3cf6d4bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-4894000000-a5dc61a23467e076dfb0View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9200000000-d8ee67cc860f342c394cView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012620
KNApSAcK IDC00032307
Chemspider ID12072
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetracosane
METLIN IDNot Available
PubChem Compound12592
PDB IDNot Available
ChEBI ID32936
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .