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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:13 UTC
Update Date2021-09-07 17:05:38 UTC
HMDB IDHMDB0061867
Secondary Accession Numbers
  • HMDB61867
Metabolite Identification
Common NameHexacosane
DescriptionHexacosane, also known as CH3-[CH2]24-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, hexacosane is considered to be a hydrocarbon lipid molecule. Hexacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexacosane has been detected, but not quantified, in several different foods, such as peachs, sunflowers, parsnips, coconuts, and papaya. This could make hexacosane a potential biomarker for the consumption of these foods. A straight-chain alkane comprising of 26 carbon atoms.
Structure
Data?1563866241
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
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
Disposition

Biological location

Source

Route of exposure

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 Solubility4.1e-06 g/LALOGPS
logP10(10.66) g/LALOGPS
logP10(12.02) g/LChemAxon
logS10(-8) g/LALOGPS
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
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]+200.43831661259
DarkChem[M-H]-202.06131661259
DeepCCS[M+H]+195.08430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
HexacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC2610.1Standard polar33892256
HexacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC2617.3Standard non polar33892256
HexacosaneCCCCCCCCCCCCCCCCCCCCCCCCCC2602.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-b7628fa4588904f725112014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexacosane EI-B (Non-derivatized)splash10-0a4l-9000000000-8ff648370df9ab839d2d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexacosane EI-B (Non-derivatized)splash10-0a4l-9000000000-e37e2b4f024d8a92f5a72017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9862000000-61f9268d4cd56b18c0812017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0abc-9210000000-e273d503bbb10291b1732015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 10V, Positive-QTOFsplash10-014i-0009000000-a937c635877432f45e962016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 20V, Positive-QTOFsplash10-014i-4579000000-21a7ac09d76cf7aef21b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 40V, Positive-QTOFsplash10-052f-8493000000-da6f92306314940c708a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 10V, Negative-QTOFsplash10-014i-0009000000-222ed23885b8af4320332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 20V, Negative-QTOFsplash10-014i-0009000000-8d7a7b76e914e31581182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 40V, Negative-QTOFsplash10-014m-4497000000-760117392bc17020ca352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 10V, Negative-QTOFsplash10-014i-0009000000-9604c540c7351ea1cf7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 20V, Negative-QTOFsplash10-014i-0009000000-9604c540c7351ea1cf7b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 40V, Negative-QTOFsplash10-014i-1139000000-ba7c0ad511b76118c28b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 10V, Positive-QTOFsplash10-014i-2009000000-419809043bec81ed5b682021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 20V, Positive-QTOFsplash10-0aor-9004000000-91f13420acc8d6732bf12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-0da04782d4e5e690ed492021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDFDB001818
KNApSAcK IDC00030478
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
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. 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]