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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:14 UTC
Update Date2018-05-19 23:38:18 UTC
HMDB IDHMDB0061868
Secondary Accession Numbers
  • HMDB61868
Metabolite Identification
Common NameOctacosane
DescriptionOctacosane 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]26-CH3ChEBI
N-OctacosaneChEBI
Chemical FormulaC28H58
Average Molecular Weight394.7601
Monoisotopic Molecular Weight394.453851856
IUPAC Nameoctacosane
Traditional Nameoctacosane
CAS Registry Number630-02-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C28H58/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChI KeyZYURHZPYMFLWSH-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
logP10.83ALOGPS
logP12.91ChemAxon
logS-8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity130.63 m³·mol⁻¹ChemAxon
Polarizability59.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-00dr-9300000000-6f834d3fb913909599bcView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9200000000-7294b41f42fa63d08323View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0abc-9100000000-d9a900e46caef0fb3accView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9764000000-438f44ef85b0cfff7fd1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-d54cf1f89ae1c31e6a80View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3459000000-1d38737926e6c162f75eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8696000000-e45d060ebbeab0d3c4a4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-41372297cfac9ef7bf7fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-a35742fc1110ca3a7807View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-4469000000-6cb1b47c0fde58d55c47View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9200000000-4209a38827bd85c5744fView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 IDFDB001869
KNApSAcK IDNot Available
Chemspider ID11902
KEGG Compound IDNot Available
BioCyc IDCPD-9765
BiGG IDNot Available
Wikipedia LinkHigher alkanes
METLIN IDNot Available
PubChem Compound12408
PDB IDNot Available
ChEBI ID32943
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Ratchik EM, Viswanathan V: GLC determination of saccharin in pharmaceutical products. J Pharm Sci. 1975 Jan;64(1):133-5. [PubMed:1133688 ]
  2. Xu Y, Wei L: [Chemical constituents of Astragalus chinensis L]. Zhongguo Zhong Yao Za Zhi. 1995 May;20(5):296-7, 320. [PubMed:7492362 ]
  3. Radwan SS, Sorkhoh NA, Felzmann H, El-Desouky AF: Uptake and utilization of n-octacosane and n-nonacosane by Arthrobacter nicotianae KCC B35. J Appl Bacteriol. 1996 Apr;80(4):370-4. [PubMed:8849639 ]
  4. Wei J, Zuo Q, Zhu Y: [Chemical constituents of seeds of Camellia sinensis var. assamica]. Zhongguo Zhong Yao Za Zhi. 1997 Apr;22(4):228-30, 254. [PubMed:10743215 ]
  5. Rajkumar S, Jebanesan A: Mosquitocidal activities of octacosane from Moschosma polystachyum Linn (lamiaceae). J Ethnopharmacol. 2004 Jan;90(1):87-9. [PubMed:14698514 ]
  6. Heitsch AT, Fanfair DD, Tuan HY, Korgel BA: Solution-liquid-solid (SLS) growth of silicon nanowires. J Am Chem Soc. 2008 Apr 23;130(16):5436-7. doi: 10.1021/ja8011353. Epub 2008 Mar 29. [PubMed:18373344 ]
  7. Rivera A, Rios-Motta J, Dusek M, Jarosova M: Unexpected conformational consequences of weak hydrogen bonds on 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3.1.1(3,7).1(9,13).1(15,19)]octacosane monohydrate. Acta Crystallogr C. 2010 Apr;66(Pt 4):o222-4. doi: 10.1107/S0108270110010413. Epub 2010 Mar 27. [PubMed:20354316 ]
  8. San-Miguel MA, Rodger PM: Templates for wax deposition? Phys Chem Chem Phys. 2010 Apr 21;12(15):3887-94. doi: 10.1039/b920945j. Epub 2010 Feb 24. [PubMed:20358083 ]
  9. Wikipedia [Link]