Record Information
Version1.0
Creation date2018-05-02 12:32:42 UTC
Update date2018-05-04 14:22:47 UTC
FoodComEx IDPC001198
FoodDB RecordFDB022597
Chemical Information
NameHydroxycotinine
DescriptionQuantitatively, the most important metabolite of nicotine in most mammalian species is cotinine. In humans, about 70 to 80% of nicotine is converted to cotinine. 3-Hydroxycotinine (3HC) is the main nicotine metabolite detected in smokers urine. It is also excreted as a glucuronide conjugate (3HC-Gluc). 3HC and 3HC-Gluc account for 40-60% of the nicotine dose in urine. [HMDB]
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
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
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
  • 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
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity Available1 to 2 mg
Delivery Time2 weeks
Storage Formpowder
Storage Conditions-18°C
StabilityNot Available
Purityunknown
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Augustin ScalbertInternational Agency for Research on Cancer (IARC), Biomarkers Group, 150 cours Albert Thomas, Lyon, FR, 69372scalberta@iarc.fr
Commercial Vendors
AKSci X3867
Cayman Chemical 16100
Toronto Research Chemicals H924500
Toronto Research Chemicals KIT0550