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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 IDHMDB0030346
Secondary Accession Numbers
  • HMDB30346
Metabolite Identification
Common Name(S)-Actinidine
Description(S)-Actinidine belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group (S)-Actinidine is a very strong basic compound (based on its pKa). Outside of the human body, (S)-Actinidine has been detected, but not quantified in, several different foods, such as fats and oils, fruits, herbs and spices, kiwis, and tea. This could make (S)-actinidine a potential biomarker for the consumption of these foods.
Structure
Data?1563861972
Synonyms
ValueSource
(7S)-4,7-Dimethyl-6,7-dihydro-5H-cyclopenta[c]pyridineHMDB
6,7-Dihydro-4,7-dimethyl-(S)-5H-2-pyrindineHMDB
ActinidineHMDB
Actinidine hydrochloride, (+)-(R)-isomerHMDB
Chemical FormulaC10H13N
Average Molecular Weight147.2169
Monoisotopic Molecular Weight147.104799421
IUPAC Name4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
Traditional Name4,7-dimethyl-5H,6H,7H-cyclopenta[c]pyridine
CAS Registry Number524-03-8
SMILES
CC1CCC2=C(C)C=NC=C12
InChI Identifier
InChI=1S/C10H13N/c1-7-3-4-9-8(2)5-11-6-10(7)9/h5-7H,3-4H2,1-2H3
InChI KeyZHQQRIUYLMXDPP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassMethylpyridines
Direct ParentMethylpyridines
Alternative Parents
Substituents
  • Methylpyridine
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.53 g/LALOGPS
logP2.85ALOGPS
logP2.56ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)6.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.37 m³·mol⁻¹ChemAxon
Polarizability17.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00ls-0900000000-9dd6cee51fead7563c9bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-96c0eac3aa6e0b53eda4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-abaea544aa4e0d3863f3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9500000000-e707ec14de56ef0beb78Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-83cd258222581160ab1bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-585b50f9ce09006b3f7fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ls-2900000000-d8c39ab190dc281d7a35Spectrum
Biological Properties
Cellular Locations
  • 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
FoodDB IDFDB002190
KNApSAcK IDC00001961
Chemspider ID2769415
KEGG Compound IDC09910
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3530562
PDB IDNot Available
ChEBI ID2443
Food Biomarker OntologyNot Available
VMH 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.. .