| | COMPOUND: C14806 | |
Entry |
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Name |
1-Nitro-5-glutathionyl-6-hydroxy-5,6-dihydronaphthalene
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Formula |
C20H24N4O9S
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Exact mass |
496.1264
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Mol weight |
496.491
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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 34
1 C2x C 26.0400 -17.6400
2 C1y C 26.0400 -19.0400
3 C1y C 27.2300 -19.7400
4 C8y C 28.4200 -19.0400
5 C8y C 28.4200 -17.6400
6 C2x C 27.2300 -16.9400
7 C8x C 29.6100 -19.7400
8 C8x C 30.8000 -19.0400
9 C8x C 30.8000 -17.6400
10 C8y C 29.6100 -16.9400
11 N2b N 29.6100 -15.5400 #+
12 O3a O 30.8000 -14.9100 #-
13 O3a O 28.4200 -14.9100
14 S2a S 27.2300 -21.0700
15 O1a O 24.7800 -19.7400
16 C1c C 26.0400 -23.1700
17 C5a C 27.3000 -23.8000
18 N1b N 24.8500 -23.8700
19 C1b C 26.0400 -21.7700
20 N1b N 28.4200 -23.1000
21 O5a O 27.3000 -25.2000
22 C5a C 23.5900 -23.2400
23 C1b C 29.6100 -23.7300
24 C1b C 22.4700 -23.9400
25 O5a O 23.5900 -21.8400
26 C6a C 30.8000 -23.0300
27 C1b C 21.2800 -23.3100
28 O6a O 32.0600 -23.6600
29 O6a O 30.8000 -21.6300
30 C1c C 20.0900 -24.0800
31 C6a C 18.8300 -23.3800
32 N1a N 20.0900 -25.4100
33 O6a O 17.7100 -24.1500
34 O6a O 18.8300 -21.9800
BOND 35
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 2
5 5 6 1
6 1 6 2
7 4 7 1
8 7 8 2
9 8 9 1
10 9 10 2
11 5 10 1
12 10 11 1
13 11 12 1
14 11 13 2
15 3 14 1
16 2 15 1
17 16 17 1
18 16 18 1
19 16 19 1 #Up
20 17 20 1
21 17 21 2
22 18 22 1
23 20 23 1
24 22 24 1
25 22 25 2
26 23 26 1
27 24 27 1
28 26 28 1
29 26 29 2
30 27 30 1
31 30 31 1
32 30 32 1 #Down
33 31 33 1
34 31 34 2
35 19 14 1
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