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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:12:24 UTC
Update Date2022-03-07 02:54:05 UTC
HMDB IDHMDB0034380
Secondary Accession Numbers
  • HMDB34380
Metabolite Identification
Common Name1-Octacosanol
Description1-Octacosanol (also known as n-octacosanol, octacosyl alcohol, cluytyl alcohol, montanyl alcohol) is a straight-chain aliphatic 28-carbon primary fatty alcohol that is common in the epicuticular waxes of plants, including the leaves of many species of Eucalyptus, of most forage and cereal grasses, of Acacia, Trifolium, Pisum and many other legume genera among many others, sometimes as the major wax constituent. Octacosanol also occurs in wheat germ. Octacosanol is insoluble in water but freely soluble in low molecular-weight alkanes and in chloroform (CHCl3). 1-Octacosanol is found in apple.
Structure
Data?1563862554
Synonyms
ValueSource
Montanyl alcoholChEBI
N-OctacosanolChEBI
OctacosanolChEBI
Octacosyl alcoholChEBI
Cluytyl alcoholHMDB
Octacosan-1-olHMDB
OCTACOSANOL-1HMDB
OctacosylHMDB
PolycosanolHMDB, MeSH
1-Octacosanol, aluminum (1:3) saltMeSH, HMDB
1-OctacosanolChEBI
Chemical FormulaC28H58O
Average Molecular Weight410.7595
Monoisotopic Molecular Weight410.448766478
IUPAC Nameoctacosan-1-ol
Traditional Nameoctacosanol
CAS Registry Number557-61-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C28H58O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29/h29H,2-28H2,1H3
InChI KeyCNNRPFQICPFDPO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point83.2 - 83.4 °CNot Available
Boiling Point428.14 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility1.4e-07 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP13.066 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.2e-05 g/LALOGPS
logP10.25ALOGPS
logP11.47ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity132.56 m³·mol⁻¹ChemAxon
Polarizability60.17 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]+211.88531661259
DarkChem[M-H]-212.3931661259
DeepCCS[M+H]+205.01930932474
DeepCCS[M-H]-202.46830932474
DeepCCS[M-2H]-235.76130932474
DeepCCS[M+Na]+211.36230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-OctacosanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCO2798.2Standard polar33892256
1-OctacosanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3079.4Standard non polar33892256
1-OctacosanolCCCCCCCCCCCCCCCCCCCCCCCCCCCCO3115.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Octacosanol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C3133.5Semi standard non polar33892256
1-Octacosanol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C3388.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octacosanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0g2m-3950000000-cddacb3df9a19ab946252017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octacosanol GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-8950200000-79ac4ef096c41cf39df42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Octacosanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a5c-9200000000-d4468fe1021d0799c6d52015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Negative-QTOFsplash10-0a4i-0003900000-79a6dbdbe8e2769811a82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Negative-QTOFsplash10-0a4i-1009800000-b1f2b2bd96e29dc484ea2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Negative-QTOFsplash10-002f-8559000000-718f819a53882d7149b42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Negative-QTOFsplash10-0a4i-0000900000-85a7e6de9e3041ff01e62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Negative-QTOFsplash10-0a4i-0000900000-e2d35fe1fceeeda44fda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Negative-QTOFsplash10-0a4i-5109600000-7801411ff2228f199ced2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Positive-QTOFsplash10-01ox-0019600000-845b2a7dd4bb712ef7b52015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Positive-QTOFsplash10-0006-3459200000-7d4ea0ce8ec306880a4f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Positive-QTOFsplash10-052f-5964000000-dfc15a4fc90a524158ff2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 10V, Positive-QTOFsplash10-03di-3002900000-bcd53a84021935af000a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 20V, Positive-QTOFsplash10-08fu-9001300000-5be68570bf2167f56fdd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Octacosanol 40V, Positive-QTOFsplash10-0a4l-9000000000-0ed7298cdd8f6fb2ddff2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11220
Phenol Explorer Compound IDNot Available
FooDB IDFDB012759
KNApSAcK IDC00001263
Chemspider ID61689
KEGG Compound IDC08387
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Octacosanol
METLIN IDNot Available
PubChem Compound68406
PDB IDNot Available
ChEBI ID28243
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1059491
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.