| | COMPOUND: C14847 | |
Entry |
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Name |
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
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Formula |
C16H22BrN3O7S
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Exact mass |
479.0362
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Mol weight |
480.3308
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Structure |
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Reaction |
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Pathway |
map00980 | Metabolism of xenobiotics by cytochrome P450 |
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Enzyme |
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Other DBs |
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KCF data |
ATOM 28
1 C1c C 19.0400 -20.1600
2 C5a C 20.3000 -20.7900
3 N1b N 17.8500 -20.8600
4 C1b C 19.0400 -18.7600
5 N1b N 21.4900 -20.0900
6 O5a O 20.3700 -22.4000
7 C5a C 16.6600 -20.2300
8 S2a S 20.2300 -18.0600
9 C1b C 22.6800 -20.7200
10 C1b C 15.4700 -20.9300
11 O5a O 16.6600 -18.8300
12 C6a C 23.8700 -20.0200
13 C1b C 14.2800 -20.3000
14 O6a O 25.0600 -20.6500
15 O6a O 23.8700 -18.6200
16 C1c C 13.0900 -21.0700
17 C6a C 11.8300 -20.3700
18 N1a N 13.0900 -22.4000
19 O6a O 10.7100 -21.2100
20 O6a O 11.8300 -18.9700
21 C2x C 18.9700 -14.6300
22 C2x C 18.9700 -16.0300
23 C1y C 20.2300 -16.7300
24 C1y C 21.4200 -16.0300
25 C2x C 21.4200 -14.6300
26 C2y C 20.2300 -13.9300
27 X Br 20.2300 -12.5300
28 O1a O 22.6800 -16.7300
BOND 28
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 2
21 22 23 1
22 23 24 1
23 24 25 1
24 25 26 2
25 21 26 1
26 26 27 1
27 23 8 1
28 24 28 1
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