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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:16 UTC
Update Date2019-07-23 06:06:12 UTC
HMDB IDHMDB0030347
Secondary Accession Numbers
  • HMDB30347
Metabolite Identification
Common NameN-(p-Hydroxyphenethyl)actinidine
DescriptionN-(p-Hydroxyphenethyl)actinidine is found in fats and oils. Quaternary alkaloid from the roots of Valeriana officinalis (valerian
Structure
Data?1563861972
Synonyms
ValueSource
N-(P-Hydroxyphenethyl) actinidineHMDB
N-(P-Nydroxyphenethyl)actinidineHMDB
Chemical FormulaC18H22NO
Average Molecular Weight268.3734
Monoisotopic Molecular Weight268.170139331
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium
Traditional Name2-[2-(4-hydroxyphenyl)ethyl]-4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridin-2-ium
CAS Registry Number15794-92-0
SMILES
CC1CCC2=C(C)C=[N+](CCC3=CC=C(O)C=C3)C=C12
InChI Identifier
InChI=1S/C18H21NO/c1-13-3-8-17-14(2)11-19(12-18(13)17)10-9-15-4-6-16(20)7-5-15/h4-7,11-13H,3,8-10H2,1-2H3/p+1
InChI KeyCKHCFVWFFIHGMT-UHFFFAOYSA-O
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that a unsubstituted at the 2-position.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub Class1-hydroxy-2-unsubstituted benzenoids
Direct Parent1-hydroxy-2-unsubstituted benzenoids
Alternative Parents
Substituents
  • 1-hydroxy-2-unsubstituted benzenoid
  • Methylpyridine
  • Monocyclic benzene moiety
  • Pyridine
  • Pyridinium
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point201 - 203 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0001 g/LALOGPS
logP-1.1ALOGPS
logP0.33ChemAxon
logS-6.5ALOGPS
pKa (Strongest Acidic)10.03ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.11 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.88 m³·mol⁻¹ChemAxon
Polarizability32.18 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bt9-0940000000-8c3f0a0d00d4bdf03eecJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-02mi-3946000000-98214f294faf25fb5ea6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-00f40a50f1541991d160JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0090000000-3ba2fb7712ba6ca50f57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-6590000000-84c3b1173a4b55c8765fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-0510503c1e425133ae1bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0090000000-de7d97729263c8c84b9cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02ta-3590000000-f341b74be28344cd63f3JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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
FoodDB IDFDB002191
KNApSAcK IDC00001979
Chemspider ID2775305
KEGG Compound IDC09984
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3536737
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .