| | COMPOUND: C14848 | |
Entry |
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Name |
2,3-Dihydro-2-S-glutathionyl-3-hydroxy 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 17.2200 -27.6500
2 C5a C 18.4800 -28.2800
3 N1b N 16.0300 -28.3500
4 C1b C 17.2200 -26.2500
5 N1b N 19.6700 -27.5800
6 O5a O 18.5500 -29.8900
7 C5a C 14.8400 -27.7200
8 C1b C 20.8600 -28.2100
9 C1b C 13.6500 -28.4200
10 O5a O 14.8400 -26.3200
11 C6a C 22.0500 -27.5100
12 C1b C 12.4600 -27.7900
13 O6a O 23.2400 -28.1400
14 O6a O 22.0500 -26.1100
15 C1c C 11.2700 -28.5600
16 C6a C 10.0100 -27.8600
17 N1a N 11.2700 -29.8900
18 O6a O 8.8900 -28.7000
19 O6a O 10.0800 -26.4600
20 S2a S 18.4100 -24.6400
21 C2x C 17.7100 -21.0000
22 C2x C 16.3100 -21.0000
23 C2x C 15.6100 -22.1900
24 C1y C 16.3100 -23.4500
25 C1y C 17.7100 -23.4500
26 C2y C 18.4100 -22.1900
27 X Br 19.8100 -22.1900
28 O1a O 15.6100 -24.6400
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 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 4 20 1
20 21 22 1
21 22 23 2
22 23 24 1
23 24 25 1
24 25 26 1
25 21 26 2
26 26 27 1
27 25 20 1
28 24 28 1
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