Record Information
Version1.0
Creation date2010-04-08 22:05:08 UTC
Update date2020-09-17 15:31:07 UTC
Primary IDFDB001869
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctacosane
DescriptionOctacosane, also known as CH3-[CH2]26-CH3, is a straight-chain alkane containing 28 carbon atoms. It belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Thus, octacosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Octacosane has been detected in peachs, coconuts, apples, sweet cherries, and lindens. This could make octacosane a potential biomarker for the consumption of these foods. Octacosane, extracted from the crude leaf of Moschosma polystachyum Linn (lamiaceae), exhibited mosquitocidal activitiy (PMID: 14698514). Octacosane, in addition to other flavonoids, alkaloids and sugars, extracted from the root of Trichosanthes dioica, exhibited antimicrobial activity against Proteus mirabilis and Bacillus subtilis (http://www.phytojournal.com/archives/?year=2016&vol=5&issue=5&part=F&ArticleId=985).
CAS Number630-02-4
Structure
Thumb
Synonyms
SynonymSource
CH3-[CH2]26-CH3ChEBI
N-OctacosaneChEBI
N-octacosanebiospider
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC28H58
IUPAC nameoctacosane
InChI IdentifierInChI=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
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC
Average Molecular Weight394.7601
Monoisotopic Molecular Weight394.453851856
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point64.5 oC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9200000000-4209a38827bd85c5744fSpectrum
GC-MSOctacosane, non-derivatized, GC-MS Spectrumsplash10-00dr-9300000000-6f834d3fb913909599bcSpectrum
GC-MSOctacosane, non-derivatized, GC-MS Spectrumsplash10-0abc-9200000000-7294b41f42fa63d08323Spectrum
GC-MSOctacosane, non-derivatized, GC-MS Spectrumsplash10-0abc-9100000000-d9a900e46caef0fb3accSpectrum
Predicted GC-MSOctacosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000g-9764000000-438f44ef85b0cfff7fd1Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-d54cf1f89ae1c31e6a80Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-3459000000-1d38737926e6c162f75eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-8696000000-e45d060ebbeab0d3c4a4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0009000000-41372297cfac9ef7bf7fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0009000000-a35742fc1110ca3a7807Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-4469000000-6cb1b47c0fde58d55c47Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12408
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDOCTACOSANE|N-OCTACOSANE
BIGG IDNot Available
KNApSAcK IDC00034614
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDOctacosane
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.