 | | COMPOUND: C14855 | |
| Entry |
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| Name |
4,5-Dihydro-4-hydroxy-5-S-glutathionyl-benzo[a]pyrene
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| Formula |
C30H29N3O7S
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| Exact mass |
575.1726
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| Mol weight |
575.6322
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| Structure |
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| Reaction |
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| Pathway |
| map00980 | Metabolism of xenobiotics by cytochrome P450 |
| map05204 | Chemical carcinogenesis - DNA adducts |
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| Enzyme |
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| Other DBs |
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| KCF data |
ATOM 41
1 C1c C 27.3022 -22.7524
2 C5a C 28.5623 -23.3825
3 N1b N 26.1121 -23.4525
4 C1b C 27.3022 -21.3523
5 N1b N 29.7524 -22.6824
6 O5a O 28.5623 -24.9926
7 C5a C 24.9220 -22.8224
8 S2a S 28.4923 -20.6523
9 C1b C 30.9425 -23.3125
10 C1b C 23.7319 -23.5225
11 O5a O 24.9220 -21.4223
12 C6a C 32.1326 -22.6124
13 C1b C 22.5418 -22.8925
14 O6a O 33.3227 -23.2425
15 O6a O 32.1326 -21.2123
16 C1c C 21.3517 -23.6625
17 C6a C 20.0916 -22.9625
18 N1a N 21.3517 -24.9926
19 O6a O 18.9715 -23.8025
20 O6a O 20.0916 -21.5623
21 C8y C 27.3022 -17.0120
22 C8y C 28.4923 -16.3119
23 C8y C 26.1121 -16.3119
24 C8y C 27.3022 -18.4121
25 C8y C 28.4923 -14.9118
26 C8y C 29.7524 -17.0120
27 C8y C 24.9220 -17.0120
28 C8x C 26.1121 -14.9118
29 C8x C 26.1121 -19.1121
30 C1y C 28.4923 -19.1121
31 C8x C 27.3022 -14.2117
32 C8x C 29.7524 -14.2117
33 C1y C 29.7524 -18.4121
34 C8x C 30.9425 -16.3119
35 C8y C 24.9220 -18.4121
36 C8x C 23.6619 -16.3119
37 C8x C 30.9425 -14.9118
38 C8x C 23.7319 -19.1121
39 C8x C 22.4718 -17.0120
40 C8x C 22.4718 -18.4121
41 O1a O 30.9425 -19.1121
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 4 8 1
8 5 9 1
9 7 10 1
10 7 11 2
11 9 12 1
12 10 13 1
13 12 14 1
14 12 15 2
15 13 16 1
16 16 17 1
17 16 18 1 #Down
18 17 19 1
19 17 20 2
20 21 22 1
21 21 23 1
22 21 24 2
23 22 25 2
24 22 26 1
25 23 27 2
26 23 28 1
27 24 29 1
28 24 30 1
29 25 31 1
30 25 32 1
31 26 33 1
32 26 34 2
33 27 35 1
34 27 36 1
35 32 37 2
36 35 38 1
37 36 39 2
38 38 40 2
39 28 31 2
40 29 35 2
41 30 33 1
42 34 37 1
43 39 40 1
44 33 41 1
45 30 8 1
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