KEGG   COMPOUND: C19602
Entry
C19602                      Compound                               

Name
4-(Methylnitrosamino)-1-(1-oxido-3-pyridinyl)-1-butanone;
4-(Methylnitrosamino)-1-(3-pyridyl-N-oxide)-1-butanone;
NNK-N-oxide
Formula
C10H13N3O3
Exact mass
223.0957
Mol weight
223.2285
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Other DBs
CAS: 76014-82-9
PubChem: 124490271
ChEBI: 82588
KCF data

ATOM        16
            1   N5y N    18.0419  -19.7673 #+
            2   C8x C    18.0419  -21.1643
            3   C8x C    19.2517  -21.8628
            4   C8x C    20.4616  -21.1643
            5   C8y C    20.4616  -19.7673
            6   C8x C    19.2517  -19.0688
            7   C5a C    21.6964  -19.0688
            8   C1b C    22.9063  -19.7673
            9   C1b C    24.1161  -19.0688
            10  C1b C    25.3258  -19.7673
            11  N1c N    26.5357  -19.0688
            12  C1a C    27.7455  -19.7673
            13  O5a O    21.7026  -17.6721
            14  N2b N    26.5357  -17.6721
            15  O3a O    27.7663  -16.9613
            16  O3a O    16.8316  -19.0685 #-
BOND        16
            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
            16    1  16 1

» Japanese version

DBGET integrated database retrieval system