Record Information
Version1.0
Creation date2011-09-21 00:16:40 UTC
Update date2018-05-02 12:32:42 UTC
Primary IDFDB022597
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameHydroxycotinine
DescriptionHydroxycotinine 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. Hydroxycotinine is a strong basic compound (based on its pKa).
CAS Number34834-67-8
Structure
Thumb
Synonyms
SynonymSource
(3R-trans)-3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinoneHMDB
3-Hydroxy-1-methyl-5-(3-pyridinyl)-2-pyrrolidinoneHMDB
3-HydroxycotinineHMDB
trans-3'-HydroxycotinineHMDB
trans-3-HydroxycotinineHMDB
1-Methyl-3-hydroxy-5-(3-pyridyl)-2-pyrrolidinoneHMDB
3'-HydroxycotinineHMDB
(3R-trans)-3-hydroxy-1-methyl-5-(3-pyridinyl)-2-Pyrrolidinonehmdb
trans-3'-hydroxycotininehmdb
Predicted Properties
PropertyValueSource
Water Solubility47.7 g/LALOGPS
logP-0.32ALOGPS
logP-0.73ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)13.11ChemAxon
pKa (Strongest Basic)4.79ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area53.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.73 m³·mol⁻¹ChemAxon
Polarizability19.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12N2O2
IUPAC name(5S)-3-hydroxy-1-methyl-5-(pyridin-3-yl)pyrrolidin-2-one
InChI IdentifierInChI=1S/C10H12N2O2/c1-12-8(5-9(13)10(12)14)7-3-2-4-11-6-7/h2-4,6,8-9,13H,5H2,1H3/t8-,9?/m0/s1
InChI KeyXOKCJXZZNAUIQN-IENPIDJESA-N
Isomeric SMILESCN1[C@@H](CC(O)C1=O)C1=CN=CC=C1
Average Molecular Weight192.2145
Monoisotopic Molecular Weight192.089877638
Classification
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
  • Pyrrolidone
  • 2-pyrrolidone
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary carboxylic acid amide
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Secondary alcohol
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSHydroxycotinine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kgy-3900000000-f4341e07a5c7a80b7536Spectrum
Predicted GC-MSHydroxycotinine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kmv-7920000000-c5ea44b12e63e343fb9aSpectrum
Predicted GC-MSHydroxycotinine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-0900000000-eb516ddd256ff613e87dSpectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-053r-9300000000-f280be49213ae3a13079Spectrum
MS/MSLC-MS/MS Spectrum - 0V, Positivesplash10-0006-0900000000-7bda1053fba136e84796Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-1c333f7a47d4c50ba147Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-001i-9200000000-764ed8e56080570ebb2bSpectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-000l-2900000000-bb4782c424b825499da9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-e71a8aefcc63f8da573fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0900000000-9c8836e76f228880b9efSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9700000000-ac3865df5f81a068cc89Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-422cb094c7d4df4e9032Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-455cd9052e09eb5156d2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9800000000-dbdfb504e7cdb984dc83Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-0827985d284ee4847587Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-0900000000-b7907c9e2b16530e9636Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5c-5900000000-aeeff361755465a46a0aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-0bb6b33191167fa82f57Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fi3-3900000000-94e7e72f592f380dfd37Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufr-8900000000-343920275b5ee98bf6acSpectrum
NMRNot Available
ChemSpider ID8395266
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10219774
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB01390
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
UDP-glucuronosyltransferase 2B4UGT2B4P06133
UDP-glucuronosyltransferase 1-4UGT1A4P22310
UDP-glucuronosyltransferase 2B7UGT2B7P16662
UDP-glucuronosyltransferase 1-9UGT1A9O60656
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference