COMPOUND: C14803
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Entry
C14803 Compound
Name
1-Nitro-7-hydroxy-8-glutathionyl-7,8-dihydronaphthalene
Formula
C20H24N4O9S
Exact mass
496.1264
Mol weight
496.491
Structure
Mol file
KCF file
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Reaction
R07023
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
Enzyme
2.5.1.18
Other DBs
PubChem:
17395801
ChEBI:
34103
NIKKAJI:
J2.789.435F
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KCF data
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ATOM 34
1 C8x C 31.1931 -22.6851
2 C8x C 31.1931 -24.0588
3 C8x C 30.0254 -24.7457
4 C8y C 28.7890 -24.0588
5 C8y C 28.7890 -22.6851
6 C8y C 30.0254 -21.9982
7 C2x C 27.6214 -24.7457
8 C2x C 26.4537 -24.0588
9 C1y C 26.4537 -22.6851
10 C1y C 27.6214 -21.9982
11 S2a S 27.6214 -20.8305
12 O1a O 25.2860 -21.9982
13 C1c C 26.3850 -17.4649
14 C5a C 27.6214 -16.7780
15 N1b N 25.2173 -16.7093
16 C1b C 26.3850 -18.8386
17 N1b N 28.7890 -17.5336
18 O5a O 27.6227 -15.4043
19 C5a C 23.9810 -17.3962
20 C1b C 29.9567 -16.8467
21 C1b C 22.8133 -16.6406
22 O5a O 23.9810 -18.7699
23 C6a C 31.1244 -17.6023
24 C1b C 21.6456 -17.2588
25 O6a O 32.3608 -16.9154
26 O6a O 31.1244 -18.9760
27 C1c C 20.4779 -16.5033
28 C6a C 19.2416 -17.1901
29 N1a N 20.4779 -15.1295
30 O6a O 18.1426 -16.4346
31 O6a O 19.2416 -18.6326
32 N2b N 30.0423 -20.6246 #+
33 O3a O 31.2274 -19.9595 #-
34 O3a O 28.8486 -19.9157
BOND 35
1 1 2 1
2 2 3 2
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 1
11 5 10 1
12 10 11 1
13 9 12 1
14 13 14 1
15 13 15 1
16 13 16 1 #Down
17 14 17 1
18 14 18 2
19 15 19 1
20 17 20 1
21 19 21 1
22 19 22 2
23 20 23 1
24 21 24 1
25 23 25 1
26 23 26 2
27 24 27 1
28 27 28 1
29 27 29 1 #Up
30 28 30 1
31 28 31 2
32 16 11 1
33 6 32 1
34 32 33 1
35 32 34 2
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