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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:05:31 UTC
Update Date2022-03-07 02:56:16 UTC
HMDB IDHMDB0039588
Secondary Accession Numbers
  • HMDB39588
Metabolite Identification
Common NamePanaxynol
DescriptionPanaxynol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on Panaxynol.
Structure
Data?1563863402
Synonyms
ValueSource
(3S,9Z)-1,9-Heptadecadiene-4,6-diyn-3-olHMDB
(Z)-(-)-1,9-Heptadecadiene-4,6-diyne-3-olHMDB
FalcarinolHMDB
Falcarinol, (Z)-isomerMeSH, HMDB
PanaxynolMeSH
Chemical FormulaC17H24O
Average Molecular Weight244.3719
Monoisotopic Molecular Weight244.18271539
IUPAC Name(9E)-heptadeca-1,9-dien-4,6-diyn-3-ol
Traditional Namefalcarinol
CAS Registry Number81203-57-8
SMILES
CCCCCCC\C=C\CC#CC#CC(O)C=C
InChI Identifier
InChI=1S/C17H24O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,17-18H,2-3,5-9,12H2,1H3/b11-10+
InChI KeyUGJAEDFOKNAMQD-ZHACJKMWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

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 Solubility0.0032 g/LALOGPS
logP5.78ALOGPS
logP5.45ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.29ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity81.26 m³·mol⁻¹ChemAxon
Polarizability31.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+168.31531661259
DarkChem[M-H]-167.50831661259
DeepCCS[M+H]+158.23530932474
DeepCCS[M-H]-155.43230932474
DeepCCS[M-2H]-191.00530932474
DeepCCS[M+Na]+166.80830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PanaxynolCCCCCCC\C=C\CC#CC#CC(O)C=C3028.0Standard polar33892256
PanaxynolCCCCCCC\C=C\CC#CC#CC(O)C=C2001.6Standard non polar33892256
PanaxynolCCCCCCC\C=C\CC#CC#CC(O)C=C2034.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Panaxynol,1TMS,isomer #1C=CC(C#CC#CC/C=C/CCCCCCC)O[Si](C)(C)C2116.1Semi standard non polar33892256
Panaxynol,1TBDMS,isomer #1C=CC(C#CC#CC/C=C/CCCCCCC)O[Si](C)(C)C(C)(C)C2328.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Panaxynol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ar3-9650000000-ea6b62b12e6079422f8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Panaxynol GC-MS (1 TMS) - 70eV, Positivesplash10-009i-9051000000-e547f9b86bd5f5d7df552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Panaxynol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 10V, Positive-QTOFsplash10-0002-0190000000-c61a5b104b45a3cded6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 20V, Positive-QTOFsplash10-054t-4930000000-85e348ffb3542ae779392016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 40V, Positive-QTOFsplash10-052f-9600000000-c78591f03692fad905e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 10V, Negative-QTOFsplash10-0006-0190000000-b15c99312f2cac24edf82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 20V, Negative-QTOFsplash10-0006-2390000000-183e53007c445086666b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 40V, Negative-QTOFsplash10-000i-7920000000-c494c396c15df91f1c152016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 10V, Negative-QTOFsplash10-0006-0090000000-62731d7c38803784835a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 20V, Negative-QTOFsplash10-0006-2290000000-eabafe1af748cb6e70d92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 40V, Negative-QTOFsplash10-014i-9800000000-a86595ae1399237a59222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 10V, Positive-QTOFsplash10-0002-4960000000-75fd76b2a12422e721c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 20V, Positive-QTOFsplash10-0gdu-9500000000-e81e85533e07c78cad5b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Panaxynol 40V, Positive-QTOFsplash10-0fbc-9500000000-1f7429ad2f134035d7582021-09-24Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000702
KNApSAcK IDC00001284
Chemspider ID4510155
KEGG Compound IDC17447
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5353620
PDB IDNot Available
ChEBI IDNot Available
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. Teng CM, Kuo SC, Ko FN, Lee JC, Lee LG, Chen SC, Huang TF: Antiplatelet actions of panaxynol and ginsenosides isolated from ginseng. Biochim Biophys Acta. 1989 Mar 24;990(3):315-20. [PubMed:2923911 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.