COMPOUND: C18285
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Entry
C18285 Compound
Name
Benzo[a]pyrene-trans-11,12-dihydrodiol
Formula
C20H14O2
Exact mass
286.0994
Mol weight
286.324
Structure
Mol file
KCF file
DB search
Reaction
R09211
R09212
Pathway
map00624
Polycyclic aromatic hydrocarbon degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.3.-.- 3.3.2.-
Other DBs
CAS:
60657-27-4
PubChem:
103061467
ChEBI:
81636
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KCF data
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ATOM 22
1 C8y C 27.2239 -20.0165
2 C8y C 28.4137 -19.3165
3 C8y C 26.0340 -19.3165
4 C8y C 27.2239 -21.4163
5 C8y C 28.4137 -17.9168
6 C8y C 29.6735 -20.0165
7 C8y C 24.8441 -20.0165
8 C1y C 26.0340 -17.9168
9 C8x C 26.0340 -22.1162
10 C8x C 28.4137 -22.1162
11 C1y C 27.2239 -17.2168
12 C8x C 29.6735 -17.2168
13 C8x C 29.6735 -21.4163
14 C8x C 30.8633 -19.3165
15 C8y C 24.8441 -21.4163
16 C8x C 23.5844 -19.3165
17 C8x C 30.8633 -17.9168
18 C8x C 23.6543 -22.1162
19 C8x C 22.3945 -20.0165
20 C8x C 22.3945 -21.4163
21 O1a O 24.8014 -17.2118
22 O1a O 27.2241 -15.8065
BOND 26
1 1 2 2
2 1 3 1
3 1 4 1
4 2 5 1
5 2 6 1
6 3 7 2
7 3 8 1
8 4 9 1
9 4 10 2
10 5 11 1
11 5 12 2
12 6 13 2
13 6 14 1
14 7 15 1
15 7 16 1
16 12 17 1
17 15 18 1
18 16 19 2
19 18 20 2
20 8 11 1
21 9 15 2
22 10 13 1
23 14 17 2
24 19 20 1
25 8 21 1 #Up
26 11 22 1 #Down
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