KEGG   COMPOUND: C11278
Entry
C11278                      Compound                               

Name
Aflatoxin B1exo-8,9-epoxide-GSH;
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
Formula
C27H29N3O13S
Exact mass
635.1421
Mol weight
635.5965
Structure
Reaction
Pathway
map00980  Metabolism of xenobiotics by cytochrome P450
Enzyme
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK10 Aflatoxins and related substances
   C11278  Aflatoxin B1exo-8,9-epoxide-GSH
Other DBs
CAS: 68385-50-2
PubChem: 13455
ChEBI: 2505
LIPIDMAPS: LMPK10000005
3DMET: B05518
NIKKAJI: J777.385D
KCF data

ATOM        44
            1   C5a C    23.1848  -18.1326
            2   O5a O    24.5840  -18.1597
            3   N1b N    22.5223  -19.3656
            4   C1b C    23.2590  -20.5559
            5   C6a C    22.5966  -21.7891
            6   O6a O    23.3333  -22.9794
            7   O6a O    21.1974  -21.7620
            8   C1c C    22.4481  -16.9423
            9   N1b N    21.0512  -16.9415
            10  C5a C    20.3562  -15.7298
            11  C1b C    18.9593  -15.7290
            12  C1b C    18.2643  -14.5172
            13  C1c C    16.8673  -14.5165
            14  C6a C    16.1725  -13.3047
            15  O5a O    21.0581  -14.5187
            16  N1a N    16.1654  -15.7276
            17  O6a O    16.8760  -12.0946
            18  O6a O    14.7727  -13.3006
            19  C1b C    23.1501  -15.7312
            20  S2a S    24.5499  -15.7336
            21  C8y C    29.1728  -17.7183
            22  C8y C    30.3840  -17.0219
            23  C1y C    27.8448  -17.2735
            24  C8y C    29.1671  -19.1225
            25  C8y C    31.5893  -17.7240
            26  O7x O    30.3899  -15.6236
            27  C1y C    27.0139  -18.4144
            28  C1y C    27.0197  -16.1269
            29  C8x C    30.3840  -19.8187
            30  O2x O    27.8331  -19.5496
            31  C8y C    32.8062  -17.0336
            32  C8y C    31.5893  -19.1225
            33  C8y C    31.6068  -14.9332
            34  O2x O    25.6740  -17.9699
            35  C1y C    25.6799  -16.5597
            36  C8y C    32.8120  -15.6353
            37  C1x C    34.1285  -17.4726
            38  O2a O    32.8062  -19.8187
            39  O6a O    31.6651  -13.5290
            40  C5x C    34.1402  -15.2140
            41  C1x C    34.9535  -16.3432
            42  C1a C    34.0114  -19.1048
            43  O5x O    34.5790  -13.8800
            44  O1a O    27.4564  -14.7970
BOND        48
            1     1   2 2
            2    12  13 1
            3     5   7 2
            4    13  14 1
            5     3   4 1
            6    10  15 2
            7     1   8 1
            8    13  16 1
            9    14  17 2
            10    8   9 1
            11   14  18 1
            12    4   5 1
            13    8  19 1
            14    9  10 1
            15   19  20 1
            16    1   3 1
            17   10  11 1
            18    5   6 1
            19   21  22 1
            20   21  23 1
            21   21  24 2
            22   22  25 2
            23   22  26 1
            24   23  27 1
            25   23  28 1
            26   24  29 1
            27   24  30 1
            28   25  31 1
            29   25  32 1
            30   26  33 1
            31   27  34 1
            32   28  35 1
            33   31  36 2
            34   31  37 1
            35   32  38 1
            36   33  39 2
            37   36  40 1
            38   37  41 1
            39   38  42 1
            40   40  43 2
            41   27  30 1
            42   29  32 2
            43   33  36 1
            44   34  35 1
            45   40  41 1
            46   11  12 1
            47   28  44 1 #Down
            48   35  20 1 #Up

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