KEGG   COMPOUND: C19605
Entry
C19605                      Compound                               

Name
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide;
NNAL-O-glucuronide
Formula
C16H23N3O8
Exact mass
385.1485
Mol weight
385.3691
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
map05204  Chemical carcinogenesis
Enzyme
Other DBs
CAS: 131119-04-5
PubChem: 124490274
ChEBI: 82591
KCF data

ATOM        27
            1   N5x N    18.0417  -19.7671
            2   C8x C    18.0417  -21.1641
            3   C8x C    19.2515  -21.8626
            4   C8x C    20.4614  -21.1641
            5   C8y C    20.4614  -19.7671
            6   C8x C    19.2515  -19.0686
            7   C1c C    21.6962  -19.0686
            8   C1b C    22.9061  -19.7671
            9   C1b C    24.1159  -19.0686
            10  C1b C    25.3256  -19.7671
            11  N1c N    26.5355  -19.0686
            12  C1a C    27.7453  -19.7671
            13  O2a O    21.7024  -17.6719
            14  N2b N    26.5355  -17.6719
            15  O3a O    27.7661  -16.9612
            16  C1y C    20.7125  -16.6820
            17  O2x O    21.4125  -15.4696
            18  C1y C    20.7125  -14.2571
            19  C1y C    19.3125  -14.2571
            20  C1y C    18.6125  -15.4696
            21  C1y C    19.3125  -16.6820
            22  O1a O    18.6238  -17.8746
            23  O1a O    17.2200  -15.4696
            24  O1a O    18.6242  -13.0651
            25  C6a C    21.4046  -13.0588
            26  O6a O    22.8046  -13.0588
            27  O6a O    20.7220  -11.8764
BOND        28
            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 1
            14   11  14 1
            15   14  15 2
            16   16  13 1 #Up
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 1
            21   20  21 1
            22   16  21 1
            23   21  22 1 #Down
            24   20  23 1 #Up
            25   19  24 1 #Down
            26   18  25 1 #Up
            27   25  26 1
            28   25  27 2

» Japanese version

DBGET integrated database retrieval system