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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:13 UTC
Update Date2019-02-11 23:59:42 UTC
HMDB IDHMDB0061867
Secondary Accession Numbers
  • HMDB61867
Metabolite Identification
Common NameHexacosane
DescriptionHexacosane 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
Data?1549929582
Synonyms
ValueSource
CH3-[CH2]24-CH3ChEBI
N-HexacosaneChEBI
Chemical FormulaC26H54
Average Molecular Weight366.707
Monoisotopic Molecular Weight366.422551728
IUPAC Namehexacosane
Traditional Namehexacosane
CAS Registry Number630-01-3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C26H54/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChI KeyHMSWAIKSFDFLKN-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:

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 Solubility4.1e-06 g/LALOGPS
logP10.66ALOGPS
logP12.02ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity121.43 m³·mol⁻¹ChemAxon
Polarizability54.84 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-b7628fa4588904f72511JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-8ff648370df9ab839d2dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-e37e2b4f024d8a92f5a7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9862000000-61f9268d4cd56b18c081JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-a937c635877432f45e96JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4579000000-21a7ac09d76cf7aef21bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8493000000-da6f92306314940c708aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-222ed23885b8af432033JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-8d7a7b76e914e3158118JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014m-4497000000-760117392bc17020ca35JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-e273d503bbb10291b173JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular LocationsNot Available
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 IDFDB001818
KNApSAcK IDNot Available
Chemspider ID11901
KEGG Compound IDNot Available
BioCyc IDCPD-9763
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12407
PDB IDNot Available
ChEBI ID32940
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Baumann M, Schaffer E, Greim H: Short-term studies with the cryptating agent hexaoxa-diaza-bicyclo-hexacosane in rats. Arch Toxicol Suppl. 1984;7:427-9. [PubMed:6596011 ]
  2. Ugrinov A, Sevov SC: [Ge(9)=Ge(9)=Ge(9)](6-): a linear trimer of 27 germanium atoms. J Am Chem Soc. 2002 Sep 18;124(37):10990-1. [PubMed:12224941 ]
  3. Kravtsov VCh, Fonari MS, Zaworotko MJ, Lipkowski J: A new polymorph of cis-transoid-cis-dicyclohexano-18-crown-6. Acta Crystallogr C. 2002 Nov;58(Pt 11):o683-4. Epub 2002 Oct 31. [PubMed:12415182 ]
  4. Jones IW, Monguchi Y, Dawson A, Carducci MD, Mash EA: Synthesis of 1,10-dimethylbicyclo[8.8.8]hexacosane and 1,10-dihydroxybicyclo[8.8.8]hexacosane. Org Lett. 2005 Jul 7;7(14):2841-3. [PubMed:15987150 ]
  5. Singaravelu P, Shrishailappa B, Subban R: In vitro antioxidant activity of Oldenlandia herbacea and isolation of 9,9-dimethyl hexacosane and 23-ethyl-cholest-23-en-3beta-ol. Nat Prod Res. 2008;22(17):1510-5. doi: 10.1080/14786410701852834. [PubMed:19023815 ]
  6. Chen YT, Jin YH, Du WM: [Study of rotator phase and phase transition of short-chain alkane by means of Raman spectroscopy]. Guang Pu Xue Yu Guang Pu Fen Xi. 2010 May;30(5):1252-6. [PubMed:20672612 ]
  7. Wikipedia [Link]
  8. Mikhail Redko, U.S. Patent US20040267009, issued December 30, 2004. [Link]
  9. Mikhail Redko, James E. Jackson, U.S. Patent US07498432, issued March 03, 2009. [Link]