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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:14 UTC
Update Date2022-03-07 03:17:48 UTC
HMDB IDHMDB0061868
Secondary Accession Numbers
  • HMDB61868
Metabolite Identification
Common NameOctacosane
DescriptionOctacosane, also known as CH3-[CH2]26-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. Octacosane is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, octacosane is considered to be a hydrocarbon lipid molecule. Octacosane has been detected, but not quantified, in several different foods, such as peachs, coconuts, apples, sweet cherries, and lindens. This could make octacosane a potential biomarker for the consumption of these foods. A straight-chain alkane containing 28 carbon atoms.
Structure
Data?1563866241
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
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

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
logP10.83ALOGPS
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+208.21331661259
DarkChem[M-H]-209.34731661259
DeepCCS[M+H]+202.70930932474
DeepCCS[M-H]-200.2130932474
DeepCCS[M-2H]-233.79230932474
DeepCCS[M+Na]+209.14430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCC2817.7Standard polar33892256
OctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCC2824.1Standard non polar33892256
OctacosaneCCCCCCCCCCCCCCCCCCCCCCCCCCCC2800.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octacosane GC-MS (Non-derivatized)splash10-00dr-9300000000-6f834d3fb913909599bc2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octacosane EI-B (Non-derivatized)splash10-0abc-9200000000-7294b41f42fa63d083232017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octacosane EI-B (Non-derivatized)splash10-0abc-9100000000-d9a900e46caef0fb3acc2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-9764000000-438f44ef85b0cfff7fd12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octacosane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9200000000-4209a38827bd85c5744f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 10V, Positive-QTOFsplash10-0002-0009000000-d54cf1f89ae1c31e6a802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 20V, Positive-QTOFsplash10-0002-3459000000-1d38737926e6c162f75e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 40V, Positive-QTOFsplash10-052f-8696000000-e45d060ebbeab0d3c4a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 10V, Negative-QTOFsplash10-0006-0009000000-41372297cfac9ef7bf7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 20V, Negative-QTOFsplash10-0006-0009000000-a35742fc1110ca3a78072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 40V, Negative-QTOFsplash10-002f-4469000000-6cb1b47c0fde58d55c472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 10V, Positive-QTOFsplash10-0002-2009000000-4a8107700fbae0a290cf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 20V, Positive-QTOFsplash10-0aba-9005000000-cadf046241e616a37d4a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 40V, Positive-QTOFsplash10-0a4l-9000000000-2f403909e1872883b5dc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 10V, Negative-QTOFsplash10-0006-0009000000-90c133ef812b4a55344b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 20V, Negative-QTOFsplash10-0006-0009000000-90c133ef812b4a55344b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octacosane 40V, Negative-QTOFsplash10-0006-1119000000-46ab150a3917b6fb0fd22021-09-25Wishart 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 IDFDB001869
KNApSAcK IDC00034614
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
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. 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]