COMPOUND: C19490
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Entry
C19490 Compound
Name
trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene;
trans-DMBA-3,4-dihydrodiol
Formula
C20H18O2
Exact mass
290.1307
Mol weight
290.35
Structure
Mol file
KCF file
DB search
Reaction
R09417
R09418
Pathway
map00980
Metabolism of xenobiotics by cytochrome P450
map05204
Chemical carcinogenesis - DNA adducts
Enzyme
1.14.14.1
3.3.2.9
Other DBs
CAS:
68162-13-0
PubChem:
124490162
ChEBI:
82518
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KCF data
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ATOM 22
1 C8x C 18.0600 -19.0400
2 C8x C 18.0600 -20.4400
3 C8x C 19.2500 -21.1400
4 C8y C 20.5100 -20.4400
5 C8y C 20.5100 -19.0400
6 C8x C 19.2500 -18.3400
7 C8y C 21.7000 -21.1400
8 C8y C 22.8900 -20.4400
9 C8y C 22.8900 -19.0400
10 C8y C 21.7000 -18.3400
11 C8x C 24.1500 -21.1400
12 C8x C 25.3400 -20.4400
13 C8y C 25.3400 -19.0400
14 C8y C 24.1500 -18.3400
15 C1y C 26.5300 -18.3400
16 C1y C 26.5300 -16.9400
17 C2x C 25.3400 -16.2400
18 C2x C 24.1500 -16.9400
19 C1a C 21.7000 -16.9400
20 C1a C 21.7000 -22.5400
21 O1a O 27.7200 -16.2400
22 O1a O 27.7200 -19.0400
BOND 25
1 1 2 1
2 2 3 2
3 3 4 1
4 4 5 1
5 5 6 1
6 1 6 2
7 4 7 2
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 2
12 8 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 9 14 1
17 13 15 1
18 15 16 1
19 16 17 1
20 17 18 2
21 14 18 1
22 10 19 1
23 7 20 1
24 16 21 1 #Down
25 15 22 1 #Up
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