COMPOUND: C14847
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Entry
C14847 Compound
Name
3,4-Dihydro-3-hydroxy-4-S-glutathionyl bromobenzene
Formula
C16H22BrN3O7S
Exact mass
479.0362
Mol weight
480.3308
Structure
Mol file
KCF file
DB search
Reaction
R07069
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
Enzyme
2.5.1.18
Other DBs
PubChem:
17395845
ChEBI:
34324
NIKKAJI:
J2.789.570K
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KCF data
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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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