COMPOUND: C14804
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Entry
C14804 Compound
Name
1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene
Formula
C20H24N4O9S
Exact mass
496.1264
Mol weight
496.491
Structure
Mol file
KCF file
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Reaction
R07024
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
Enzyme
2.5.1.18
Other DBs
PubChem:
17395802
ChEBI:
34102
NIKKAJI:
J2.789.436D
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KCF data
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ATOM 34
1 C8x C 33.5300 -22.2600
2 C8x C 33.5300 -23.6600
3 C8x C 32.3400 -24.3600
4 C8y C 31.0800 -23.6600
5 C8y C 31.0800 -22.2600
6 C8y C 32.3400 -21.5600
7 C2x C 29.9600 -24.3600
8 C2x C 28.7700 -23.6600
9 C1y C 28.7700 -22.2600
10 C1y C 29.9600 -21.5600
11 O1a O 29.9600 -20.4400
12 S2a S 27.5800 -21.5600
13 N2b N 32.3400 -20.2300 #+
14 O3a O 33.5300 -19.5300 #-
15 O3a O 31.1500 -19.5300
16 C1c C 25.2000 -17.9200
17 C5a C 26.4600 -17.2200
18 N1b N 24.0100 -17.1500
19 C1b C 25.2000 -19.7400
20 N1b N 27.5800 -17.9200
21 O5a O 26.4600 -15.8200
22 C5a C 22.8200 -17.8500
23 C1b C 28.7700 -17.2900
24 C1b C 21.6300 -17.0800
25 O5a O 22.8200 -19.1800
26 C6a C 29.9600 -17.9900
27 C1b C 20.4400 -17.7100
28 O6a O 31.1500 -17.3600
29 O6a O 29.9600 -19.3900
30 C1c C 19.3200 -16.9400
31 C6a C 18.0600 -17.6400
32 N1a N 19.3200 -15.5400
33 O6a O 16.9400 -16.8700
34 O6a O 18.0600 -19.0400
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 6 13 1
15 13 14 1
16 13 15 2
17 16 17 1
18 16 18 1
19 16 19 1 #Down
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 #Up
33 31 33 1
34 31 34 2
35 19 12 1
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