Survey with prize
Record Information
Version1.0
Creation date2010-04-08 22:07:27 UTC
Update date2019-11-26 03:01:29 UTC
Primary IDFDB007105
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDocosan-1-ol
DescriptionDocosanol is a saturated 22-carbon aliphatic alcohol which exhibits antiviral activity against many lipid enveloped viruses including herpes simplex virus (HSV). Docosanol speeds the healing of cold sores and fever blisters on the face or lips. It also relieves the accompanying symptoms, including tingling, pain, burning, and itching. Docosanol cannot, however, prevent cold sores or fever blisters from appearing. Docosan-1-ol is found in ginkgo nuts and potato.
CAS Number30303-65-2
Structure
Thumb
Synonyms
SynonymSource
1-DocosanolChEBI
AbrevaChEBI
Behenic alcoholChEBI
Behenyl alcoholChEBI
Docosyl alcoholChEBI
N-DocosanolChEBI
TadenanChEBI
IK.2HMDB
DocosanolChEBI
1-DocosonolPhytoBank
Abreva (TN)biospider
BEHENYL ALCOHOL, 98%biospider
Cachalot BE-22biospider
Debatbiospider
Dehydag wax 22 (lanette)biospider
Doconsanolbiospider
Docosanol (usan)biospider
Docosanol (van)biospider
Docosanol [usan]biospider
Docosanol-(1)biospider
Erazabanbiospider
Healipbiospider
Herepairbiospider
Lanette 22biospider
Lidakolbiospider
Lidavolbiospider
Loxiol VPG 1451biospider
n-Docosanolbiospider
Stenol 1822biospider
Stenol 1822Abiospider
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP9.31ALOGPS
logP8.81ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity104.95 m³·mol⁻¹ChemAxon
Polarizability47.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC22H46O
IUPAC namedocosan-1-ol
InChI IdentifierInChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
InChI KeyNOPFSRXAKWQILS-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCO
Average Molecular Weight326.6
Monoisotopic Molecular Weight326.354866094
Classification
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

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point72.5 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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-001i-9404000000-07035644854a3aadee15JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-809da2804db4c444826eJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-001i-9404000000-07035644854a3aadee15JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-3980000000-1de3f264f616e9cd2e99JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9751000000-7ebe6c4d36a698fdfc80JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-0910000000-57263f402e03ec3b6118JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , negativesplash10-001i-0910000000-8019512337243ed50237JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-001i-0292000000-dcde24f71302487910abJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Linear Ion Trap , positivesplash10-03e9-0392000000-bc888101b8e5bdc1433cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0019000000-4459327ac9264207c42bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4679000000-3b63e7998956cb76610dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-9780000000-e5c96bc23fb838664be8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-e487b70d17ce877c4987JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-1039000000-15751d0411e9ac8675f3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9683000000-535688ef71e2090b3c13JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a5c-9100000000-e4725e578cce9e0d56c9JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID12100
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12620
Pubchem Substance IDNot Available
ChEBI ID31000
Phenol-Explorer IDNot Available
DrugBank IDDB00632
HMDB IDHMDB14770
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDDOCOSAN-1-OL
BIGG IDNot Available
KNApSAcK IDC00030805
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti viral22587 A substance that destroys or inhibits replication of viruses.CHEBI
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).