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Nicotine (PC000567)

Record Information
Version1.0
Creation date2015-10-09 22:31:19 UTC
Update date2017-01-19 02:36:28 UTC
FoodComEx IDPC000567
FoodDB RecordFDB003968
Chemical Information
NameNicotine
DescriptionAlkaloid from Nicotiana tabacum and other Nicotiana subspecies, Asclepias syriaca, Lycopodium subspecies, and other subspecies (Solanaceae, Asclepiadaceae, Crassulaceae). Rare spread of occurrence between angiosperms and cryptogametes (CCD) Nicotine is an alkaloid found in the nightshade family of plants (Solanaceae).
CAS Number54-11-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(-)-3-(1-Methyl-2-pyrrolidyl)pyridinebiospider
(-)-3-(N-Methylpyrrolidino)pyridinebiospider
(-)-Nicotinebiospider
(+)-NicotineHMDB
(R,S)-NicotineHMDB
(R)-3-(1-Methyl-2-pyrrolidinyl)pyridineHMDB
(S)-(-)-Nicotinebiospider
(S)-3-(1-Methyl-2-pyrrolidinyl)pyridinebiospider
(S)-3-(1-Methylpyrrolidin-2-yl)pyridinebiospider
(S)-3-(N-Methylpyrrolidin-2-yl)pyridineChEBI
(S)-Nicotinebiospider
1-Methyl-2-(3-pyridal)-pyrrolideneHMDB
1-Methyl-2-(3-pyridal)-pyrrolidineHMDB
1-Methyl-2-(3-pyridiyl)pyrrolidineHMDB
1-Methyl-2-(3-pyridyl)pyrrolidineHMDB
2'-beta-H-NicotineHMDB
3-(1-Methyl-2-pyrollidinyl)pyridineHMDB
3-(1-Methyl-2-pyrrolidinyl)-pyridineHMDB
3-(1-Methyl-2-pyrrolidinyl)pyridineHMDB
3-(1-Methylpyrrolidin-2-yl)pyridineHMDB
3-(2-(N-Methylpyrrolidinyl))pyridineChEBI
3-(N-Methylpyrollidino)pyridineChEBI
3-(N-Methylpyrrolidino)pyridineHMDB
3-N-MethylpyrrolidineHMDB
a -N-MethylpyrrolidineHMDB
a-N-MethylpyrrolidineHMDB
alpha-N-MethylpyrrolidineHMDB
beta-Pyridyl-alpha-N-methylpyrrolidineHMDB
D-NicotineHMDB
delta-NicotineHMDB
DestruxolHMDB
DL-TetrahydronicotyrineHMDB
Fumeto bacHMDB
HabitrolHMDB
L -1-Methyl-2-[3-pyridyl]pyrrolidinebiospider
L-3-(1-Methyl-2-pyrrolidyl)pyridinebiospider
L-nicotinebiospider
L(-)-NicotineChEBI
Methyl-2-pyrrolidinyl)pyridineHMDB
NicodermHMDB
Nicotinemanual
Nicotine polacrilexHMDB
Pyridine, 3-((2S)-1-methyl-2-pyrrolidinyl)-biospider
Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)- (9CI)biospider
R)-(+)-NicotineHMDB
Chemical FormulaC10H14N2
IUPAC name3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
InChI IdentifierInChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
InChI KeySNICXCGAKADSCV-JTQLQIEISA-N
Isomeric SMILESCN1CCC[C@H]1C1=CN=CC=C1
Average Molecular Weight162.2316
Monoisotopic Molecular Weight162.115698458
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
  • Aralkylamine
  • N-alkylpyrrolidine
  • Heteroaromatic compound
  • Pyrrolidine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logP1.17HANSCH,C ET AL. (1995)
Experimental Water Solubility1000 mg/mLSEIDELL,A (1941)
Melting Point-79 oC
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodcommercial
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, up to 100 mg
Delivery TimeNot Available
Storage Formliquid
Storage Conditions-80°C
StabilityNot Available
PurityNot Available
Spectra
Spectral Data Upon RequestNot Available
Provider Information
Contact NameContact InstitutionContact Email
Rosa Vazquez Fresnovazquezf@ualberta.ca
Commercial Vendors
AKSci Y0130
AKSci HMDB0001934
Glentham GK9991
MetaSci HMDB0001934
Toronto Research Chemicals N412450
Toronto Research Chemicals KIT0555