COMPOUND: C22689
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Entry
C22689 Compound
Name
Kermesate;
Kermesic acid;
3,5,6,8-Tetrahydroxy-1-methyl-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate
Formula
C16H10O8
Exact mass
330.0376
Mol weight
330.24
Structure
Mol file
KCF file
DB search
Reaction
R13184
Enzyme
4.1.99.28
Other DBs
PubChem:
497620044
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KCF data
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ATOM 24
1 C8y C 9.9400 -13.8600
2 C8x C 9.9400 -12.4600
3 C8y C 11.1300 -11.7600
4 C8y C 12.3900 -12.4600
5 C8y C 12.3900 -13.8600
6 C8y C 11.1300 -14.5600
7 C5x C 13.5800 -11.7600
8 C8y C 14.7700 -12.4600
9 C8y C 14.7700 -13.8600
10 C5x C 13.5800 -14.5600
11 C8y C 16.0300 -11.7600
12 C8y C 17.2200 -12.4600
13 C8y C 17.2200 -13.8600
14 C8x C 16.0300 -14.5600
15 O1a O 11.1300 -10.3600
16 O1a O 8.7500 -14.5600
17 O1a O 11.1300 -15.9600
18 O5x O 13.5800 -15.9600
19 O5x O 13.5800 -10.3600
20 O1a O 18.4100 -14.5600
21 C6a C 18.4100 -11.7600
22 C1a C 16.0300 -10.3600
23 O6a O 19.6000 -12.4600
24 O6a O 18.4100 -10.3600
BOND 26
1 1 2 2
2 2 3 1
3 3 4 2
4 4 5 1
5 5 6 2
6 1 6 1
7 4 7 1
8 7 8 1
9 8 9 2
10 9 10 1
11 5 10 1
12 8 11 1
13 11 12 2
14 12 13 1
15 13 14 2
16 9 14 1
17 3 15 1
18 1 16 1
19 6 17 1
20 10 18 2
21 7 19 2
22 13 20 1
23 12 21 1
24 11 22 1
25 21 23 1
26 21 24 2
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