KEGG   COMPOUND: C00745
Entry
C00745                      Compound                               
Name
Nicotine;
(S)-3-(1-Methylpyrrolidin-2-yl)pyridine;
(S)-Nicotine
Formula
C10H14N2
Exact mass
162.1157
Mol weight
162.2316
Structure
Remark
Same as: D03365
Reaction
Pathway
map00960  Tropane, piperidine and pyridine alkaloid biosynthesis
map00980  Metabolism of xenobiotics by cytochrome P450
map01064  Biosynthesis of alkaloids derived from ornithine, lysine and nicotinic acid
map01110  Biosynthesis of secondary metabolites
map04714  Thermogenesis
map05033  Nicotine addiction
map05207  Chemical carcinogenesis - receptor activation
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from nicotinic acid
   Pyridine alkaloids
    C00745  Nicotine
Pesticides [BR:br08007]
 Pesticides
  Insecticides
   Others
    C00745  Nicotine
Natural toxins [BR:br08009]
 Phytotoxins
  Alkaloids
   Others
    C00745  Nicotine
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N07 OTHER NERVOUS SYSTEM DRUGS
   N07B DRUGS USED IN ADDICTIVE DISORDERS
    N07BA Drugs used in nicotine dependence
     N07BA01 Nicotine
      D03365  Nicotine (USP) <JP/US>
USP drug classification [BR:br08302]
 Anti-Addiction/Substance Abuse Treatment Agents
  Smoking Cessation Agents
   Nicotine
    D03365  Nicotine (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 7  Agents not mainly for therapeutic purpose
  79  Other agents not mainly for therapeutic purpose
   799  Miscellaneous
    7990  Miscellaneous
     D03365  Nicotine (USP)
Classification of Japanese OTC drugs [BR:br08313]
 Stop smoking aid
  77 Stop smoking aid
   D03365  Nicotine (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 First-class OTC drugs
  Inorganic and organic chemicals
   Nicotine
    D03365  Nicotine (USP)
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Nicotine
    D03365  Nicotine (USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Nicotine
    D03365  Nicotine (USP)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG01638  CYP2A6 substrate
   DG00994  Nicotine
    D03365  Nicotine
 Metabolizing enzyme inducer
  DG01637  CYP1A2 inducer
   DG00994  Nicotine
    D03365  Nicotine
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   Acetylcholine (nicotinic)
    CHRN
     D03365  Nicotine (USP) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03365
Rx-to-OTC switch list in the USA [br08315.html]
 D03365
Rx-to-OTC switch list in Japan [br08314.html]
 D03365
Other DBs
CAS: 54-11-5
PubChem: 4007
ChEBI: 17688
KNApSAcK: C00002057
PDB-CCD: NCT[PDBj]
3DMET: B01322
NIKKAJI: J9.266E
LinkDB
KCF data

ATOM        12
            1   C8x C    29.1900  -17.5700
            2   C8x C    29.1900  -18.9700
            3   N5x N    30.3800  -19.6700
            4   C8x C    31.6400  -18.9700
            5   C8y C    31.6400  -17.5700
            6   C8x C    30.3800  -16.8700
            7   C1y C    32.8300  -16.8700
            8   C1x C    34.1600  -17.2200
            9   C1x C    35.0000  -16.1000
            10  C1x C    34.0900  -14.9800
            11  N1y N    32.8300  -15.4700
            12  C1a C    31.6400  -14.7000
BOND        13
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   5 1 #Up
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12    7  11 1
            13   11  12 1

» Japanese version

KEGG   COMPOUND: C16453
Entry
C16453                      Compound                               
Name
4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone;
NNK
Formula
C10H13N3O2
Exact mass
207.1008
Mol weight
207.2291
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis - DNA adducts
map05207  Chemical carcinogenesis - receptor activation
map05208  Chemical carcinogenesis - reactive oxygen species
Enzyme
1.1.1.146       1.1.1.184       1.3.1.20        1.14.14.1       
1.14.14.-
Other DBs
CAS: 64091-91-4
PubChem: 47205749
ChEBI: 32692
PDB-CCD: 0QA[PDBj]
NIKKAJI: J1.123A
LinkDB
KCF data

ATOM        15
            1   N5x N     8.4000  -19.8100
            2   C8x C     8.4000  -21.2100
            3   C8x C     9.6124  -21.9100
            4   C8x C    10.8249  -21.2100
            5   C8y C    10.8249  -19.8100
            6   C8x C     9.6124  -19.1100
            7   C5a C    12.0624  -19.1100
            8   C1b C    13.2749  -19.8100
            9   C1b C    14.4873  -19.1100
            10  C1b C    15.6997  -19.8100
            11  N1c N    16.9122  -19.1100
            12  C1a C    18.1246  -19.8100
            13  O5a O    12.0686  -17.7103
            14  N2b N    16.9122  -17.7103
            15  O3a O    18.1454  -16.9980
BOND        15
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13    7  13 2
            14   11  14 1
            15   14  15 2

» Japanese version

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