| | COMPOUND: C14856 | |
Entry |
|
Name |
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene
|
Formula |
C30H29N3O7S
|
Exact mass |
575.1726
|
Mol weight |
575.6322
|
Structure |
|
Reaction |
|
Pathway |
map00980 | Metabolism of xenobiotics by cytochrome P450 |
map05204 | Chemical carcinogenesis - DNA adducts |
|
Enzyme |
|
Other DBs |
|
KCF data |
ATOM 41
1 C1c C 25.4298 -30.7965
2 C5a C 26.6548 -31.4525
3 N1b N 24.2514 -31.5280
4 C1b C 25.4298 -29.4092
5 N1b N 27.8331 -30.7211
6 O5a O 26.7187 -33.0484
7 C5a C 23.0267 -30.8719
8 C1b C 29.0580 -31.3770
9 C1b C 21.8424 -31.6034
10 O5a O 23.0266 -29.4847
11 C6a C 30.2364 -30.6400
12 C1b C 20.6234 -30.9475
13 O6a O 31.4614 -31.2958
14 O6a O 30.2422 -29.2524
15 C1c C 19.4391 -31.6849
16 C6a C 18.2143 -31.0288
17 N1a N 19.4856 -33.0722
18 O6a O 17.0706 -31.8183
19 O6a O 18.2375 -29.6356
20 C8y C 30.6743 -25.4203
21 C8y C 31.8649 -24.7199
22 C8y C 29.4834 -24.7199
23 C8y C 30.6743 -26.8212
24 C8y C 31.8649 -23.3191
25 C8y C 33.1256 -25.4203
26 C8y C 28.2927 -25.4203
27 C8x C 29.4834 -23.3191
28 C8x C 29.4834 -27.5216
29 C8x C 31.8649 -27.5216
30 C8x C 30.6743 -22.6186
31 C8x C 33.1256 -22.6186
32 C8x C 33.1256 -26.8212
33 C8x C 34.3163 -24.7199
34 C8y C 28.2927 -26.8212
35 C2x C 27.0320 -24.7199
36 C8x C 34.3163 -23.3191
37 C1y C 27.1020 -27.5216
38 C2x C 25.8413 -25.4203
39 C1y C 25.8413 -26.8212
40 O1a O 27.1192 -28.9272
41 S2a S 24.6313 -27.5332
BOND 45
1 1 2 1
2 1 3 1
3 1 4 1 #Up
4 2 5 1
5 2 6 2
6 3 7 1
7 5 8 1
8 7 9 1
9 7 10 2
10 8 11 1
11 9 12 1
12 11 13 1
13 11 14 2
14 12 15 1
15 15 16 1
16 15 17 1 #Down
17 16 18 1
18 16 19 2
19 20 21 2
20 20 22 1
21 20 23 1
22 21 24 1
23 21 25 1
24 22 26 2
25 22 27 1
26 23 28 1
27 23 29 2
28 24 30 1
29 24 31 2
30 25 32 2
31 25 33 1
32 26 34 1
33 26 35 1
34 31 36 1
35 34 37 1
36 35 38 2
37 37 39 1
38 27 30 2
39 28 34 2
40 29 32 1
41 33 36 2
42 38 39 1
43 37 40 1
44 39 41 1
45 4 41 1
|
|
» Japanese version
|
|