COMPOUND: C18276
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Entry
C18276 Compound
Name
Benzo[a]pyrene-cis-9,10-dihydrodiol
Formula
C20H14O2
Exact mass
286.0994
Mol weight
286.324
Structure
Mol file
KCF file
DB search
Reaction
R09159
R09183
Pathway
map00624
Polycyclic aromatic hydrocarbon degradation
map01120
Microbial metabolism in diverse environments
Enzyme
1.3.1.29
1.14.12.12
Other DBs
CAS:
56484-47-0
PubChem:
103061458
ChEBI:
81627
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All DBs
KCF data
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ATOM 22
1 C8y C 27.7900 -19.3200
2 C8y C 28.9800 -18.6200
3 C8y C 26.6000 -18.6200
4 C8y C 27.7900 -20.7200
5 C8y C 28.9800 -17.2200
6 C8y C 30.2400 -19.3200
7 C8y C 25.4100 -19.3200
8 C8x C 26.6000 -17.2200
9 C8x C 26.6000 -21.4200
10 C8x C 28.9800 -21.4200
11 C8x C 27.7900 -16.5200
12 C8x C 30.2400 -16.5200
13 C8x C 30.2400 -20.7200
14 C8x C 31.4300 -18.6200
15 C8y C 25.4100 -20.7200
16 C1y C 24.1500 -18.6200
17 C8x C 31.4300 -17.2200
18 C2x C 24.2200 -21.4200
19 C1y C 22.9600 -19.3200
20 C2x C 22.9600 -20.7200
21 O1a O 21.7700 -18.6200
22 O1a O 24.1500 -17.2200
BOND 26
1 1 2 1
2 1 3 2
3 1 4 1
4 2 5 1
5 2 6 2
6 3 7 1
7 3 8 1
8 4 9 2
9 4 10 1
10 5 11 1
11 5 12 2
12 6 13 1
13 6 14 1
14 7 15 2
15 7 16 1
16 12 17 1
17 15 18 1
18 16 19 1
19 18 20 2
20 8 11 2
21 9 15 1
22 10 13 2
23 14 17 2
24 19 20 1
25 19 21 1 #Up
26 16 22 1 #Up
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