Entry |
|
Name |
Aflatoxin B1exo-8,9-epoxide-GSH;
8,9-Dihydro-8-(S-glutathionyl)-9-hydroxyaflatoxin B1
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Formula |
C27H29N3O13S
|
Exact mass |
635.1421
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Mol weight |
635.5965
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Structure |
|
Reaction |
|
Pathway |
map00980 | Metabolism of xenobiotics by cytochrome P450 |
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Enzyme |
|
Brite |
Lipids [BR:br08002]
PK Polyketides
PK10 Aflatoxins and related substances
C11278 Aflatoxin B1exo-8,9-epoxide-GSH
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Other DBs |
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LinkDB |
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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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