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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:35:48 UTC
Update Date2019-07-23 06:06:02 UTC
HMDB IDHMDB0030267
Secondary Accession Numbers
  • HMDB30267
Metabolite Identification
Common Name(R)-Boschniakine
Description(R)-Boschniakine belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group (R)-Boschniakine is a very strong basic compound (based on its pKa). Outside of the human body, (R)-Boschniakine has been detected, but not quantified in, fruits. This could make (R)-boschniakine a potential biomarker for the consumption of these foods.
Structure
Data?1563861962
Synonyms
ValueSource
(R)-6,7-Dihydro-7-methyl-5H-2-pyrindine-4-carboxaldehydeHMDB
(R)-6,7-Dihydro-7-methyl-5H-2-pyrindinecarboxaldehydeHMDB
BoschniakineHMDB
Chemical FormulaC10H11NO
Average Molecular Weight161.2004
Monoisotopic Molecular Weight161.084063979
IUPAC Name7-methyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbaldehyde
Traditional Name7-methyl-5H,6H,7H-cyclopenta[c]pyridine-4-carbaldehyde
CAS Registry Number18070-40-1
SMILES
CC1CCC2=C(C=O)C=NC=C12
InChI Identifier
InChI=1S/C10H11NO/c1-7-2-3-9-8(6-12)4-11-5-10(7)9/h4-7H,2-3H2,1H3
InChI KeyOPRAONAUWNNOOV-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyridine carboxaldehydes
Direct ParentPyridine carboxaldehydes
Alternative Parents
Substituents
  • 3-pyridine carboxaldehyde
  • Aryl-aldehyde
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aldehyde
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

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 Solubility7.33 g/LALOGPS
logP1.45ALOGPS
logP1.76ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)5.06ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.91 m³·mol⁻¹ChemAxon
Polarizability17.44 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001j-1900000000-9d129b7b3429252b0341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-61d77a5274b0da393642Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-b1f62017b689631cda01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-8900000000-3e31dae7e1e30cc636b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4e212598552a6aa64092Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-739fd96909f112baef70Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gwf-3900000000-de8adbb32ae9aa81ac41Spectrum
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 IDFDB002097
KNApSAcK IDC00001964
Chemspider ID2769418
KEGG Compound IDC09915
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3530565
PDB IDNot Available
ChEBI ID3157
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.. .