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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:57:10 UTC
Update Date2022-03-07 02:53:38 UTC
HMDB IDHMDB0033239
Secondary Accession Numbers
  • HMDB33239
Metabolite Identification
Common NamePogostol
DescriptionPogostol belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively. Based on a literature review a significant number of articles have been published on Pogostol.
Structure
Data?1563862374
SynonymsNot Available
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name1,4-dimethyl-7-(prop-1-en-2-yl)-decahydroazulen-4-ol
Traditional Name1,4-dimethyl-7-(prop-1-en-2-yl)-octahydro-1H-azulen-4-ol
CAS Registry Number21698-41-9
SMILES
CC1CCC2C1CC(CCC2(C)O)C(C)=C
InChI Identifier
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3
InChI KeyVYOZKWKETGHHDW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as guaianes. These are sesquiterpenoids with a structure based on the guaiane skeleton. Guaiane is a bicyclic compound consisting of a decahydroazulene moiety, substituted with two methyl groups and a 1-methylethyl group at the 1-, 4-, and 7-position, respectively.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentGuaianes
Alternative Parents
Substituents
  • Guaiane sesquiterpenoid
  • Tertiary alcohol
  • Cyclic alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point303.00 to 304.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility7.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.965 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP3.95ALOGPS
logP3.6ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-0.46ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.36 m³·mol⁻¹ChemAxon
Polarizability27.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+154.61631661259
DarkChem[M-H]-150.73831661259
DeepCCS[M+H]+152.85730932474
DeepCCS[M-H]-150.49930932474
DeepCCS[M-2H]-185.45530932474
DeepCCS[M+Na]+161.03830932474
AllCCS[M+H]+153.132859911
AllCCS[M+H-H2O]+149.332859911
AllCCS[M+NH4]+156.632859911
AllCCS[M+Na]+157.632859911
AllCCS[M-H]-160.232859911
AllCCS[M+Na-2H]-160.832859911
AllCCS[M+HCOO]-161.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PogostolCC1CCC2C1CC(CCC2(C)O)C(C)=C2153.4Standard polar33892256
PogostolCC1CCC2C1CC(CCC2(C)O)C(C)=C1645.0Standard non polar33892256
PogostolCC1CCC2C1CC(CCC2(C)O)C(C)=C1646.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Pogostol,1TMS,isomer #1C=C(C)C1CCC(C)(O[Si](C)(C)C)C2CCC(C)C2C11770.7Semi standard non polar33892256
Pogostol,1TBDMS,isomer #1C=C(C)C1CCC(C)(O[Si](C)(C)C(C)(C)C)C2CCC(C)C2C12022.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pogostol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0536-5920000000-7d22b244a6802c5694322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pogostol GC-MS (1 TMS) - 70eV, Positivesplash10-004i-4390000000-ef59214f8bfa50ca12be2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pogostol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pogostol 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 - Pogostol 10V, Positive-QTOFsplash10-0ab9-0190000000-75440973fe1be90896952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 20V, Positive-QTOFsplash10-0ab9-2790000000-0f89a49d25b1f0d496942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 40V, Positive-QTOFsplash10-1010-9500000000-c10f5385dcd4a9df70702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 10V, Negative-QTOFsplash10-00di-0090000000-dfdab1978bf02d27bea42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 20V, Negative-QTOFsplash10-00di-0090000000-6c89265f914155dd85f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 40V, Negative-QTOFsplash10-06w9-5920000000-79adf77dd05fddb285f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 40V, Negative-QTOFsplash10-01b9-0090000000-cdd1ee6d35a8f36ff9122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 10V, Positive-QTOFsplash10-01b9-2940000000-0222d0c70ca9fc18781a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 20V, Positive-QTOFsplash10-0059-4910000000-c6e52667775a8d2209002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pogostol 40V, Positive-QTOFsplash10-001i-9100000000-54401f0d2eadb0f8166d2021-09-24Wishart 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 IDFDB011255
KNApSAcK IDC00020410
Chemspider ID4478680
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320651
PDB IDNot Available
ChEBI ID167356
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1058641
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.