Showing metabocard for 2'-Hydroxynicotine (BMDB0001329)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:44:14 UTC
Update Date2020-05-11 20:22:18 UTC
BMDB IDBMDB0001329
Secondary Accession Numbers
  • BMDB01329
Metabolite Identification
Common Name2'-Hydroxynicotine
Description2'-Hydroxynicotine belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring. Based on a literature review a small amount of articles have been published on 2'-Hydroxynicotine.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-HydroxynicotineHMDB
Chemical FormulaC10H14N2O
Average Molecular Weight178.235
Monoisotopic Molecular Weight178.110613079
IUPAC Name(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol
Traditional Name(2R)-1-methyl-2-(pyridin-3-yl)pyrrolidin-2-ol
CAS Registry Number1824020-12-3
SMILES
CN1CCC[C@@]1(O)C1=CC=CN=C1
InChI Identifier
InChI=1S/C10H14N2O/c1-12-7-3-5-10(12,13)9-4-2-6-11-8-9/h2,4,6,8,13H,3,5,7H2,1H3/t10-/m1/s1
InChI KeyBOQRPPFUUSHFGW-SNVBAGLBSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyrrolidinylpyridines. Pyrrolidinylpyridines are compounds containing a pyrrolidinylpyridine ring system, which consists of a pyrrolidine ring linked to a pyridine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPyrrolidinylpyridines
Direct ParentPyrrolidinylpyridines
Alternative Parents
Substituents
  • Pyrrolidinylpyridine
  • Alkaloid or derivatives
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Azacycle
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.01ALOGPS
logP0.74ChemAxon
logS-0.15ALOGPS
pKa (Strongest Acidic)12.32ChemAxon
pKa (Strongest Basic)7.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area36.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity51.23 m³·mol⁻¹ChemAxon
Polarizability19.35 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
KidneyExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001329
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022558
KNApSAcK IDNot Available
Chemspider ID19951246
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6164
PubChem Compound23615292
PDB IDNot Available
ChEBI ID173488
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available