COMPOUND: C22530
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Entry
C22530 Compound
Name
3'-Dehydrocarminate;
7-[(2S,3S,5R,6R)-3,5-Dihydroxy-6-(hydroxymethyl)-4-oxooxan-2-yl]-3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid;
3'-Keto-carminic acid
Formula
C22H18O13
Exact mass
490.0747
Mol weight
490.37
Structure
Mol file
KCF file
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Reaction
R13033
R13184
Enzyme
1.1.3.50
4.1.99.28
Other DBs
PubChem:
497619889
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KCF data
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ATOM 35
1 C1y C 20.2481 -24.7292
2 O2x O 20.2481 -23.3275
3 C1y C 19.0566 -22.6266
4 C1y C 17.7951 -23.3275
5 C5x C 17.7951 -24.7292
6 C1y C 18.9866 -25.4300
7 C1b C 19.0566 -21.2250
8 O1a O 16.6037 -22.6266
9 O1a O 20.2481 -20.5241
10 O1a O 18.9866 -26.8317
11 C8y C 21.4395 -25.5001
12 C8y C 21.4395 -26.9018
13 C8y C 22.6309 -27.6026
14 C8y C 22.6309 -24.7993
15 C8y C 23.8924 -25.5001
16 C8y C 23.8924 -26.9018
17 C5x C 25.0839 -27.6026
18 C5x C 25.0839 -24.7993
19 C8y C 26.2753 -25.5001
20 C8y C 26.2753 -26.9018
21 C8x C 27.4667 -27.6026
22 C8y C 28.7282 -26.9018
23 C8y C 28.7282 -25.5001
24 C8y C 27.5368 -24.7993
25 O5x O 25.0839 -23.3976
26 O5x O 25.0839 -29.0043
27 C1a C 27.5368 -23.3976
28 C6a C 29.9197 -24.7993
29 O6a O 31.1111 -25.5001
30 O6a O 29.9197 -23.3976
31 O1a O 29.9197 -27.6026
32 O1a O 22.6309 -23.3976
33 O1a O 22.6309 -29.0043
34 O1a O 20.2481 -27.6026
35 O5x O 16.6037 -25.4300
BOND 38
1 1 2 1
2 2 3 1
3 3 4 1
4 4 5 1
5 5 6 1
6 6 1 1
7 3 7 1 #Up
8 4 8 1 #Down
9 7 9 1
10 6 10 1 #Down
11 24 27 1
12 19 18 1
13 23 28 1
14 18 15 1
15 28 29 1
16 15 14 2
17 28 30 2
18 14 11 1
19 22 31 1
20 14 32 1
21 11 12 2
22 13 33 1
23 12 13 1
24 12 34 1
25 13 16 2
26 19 20 2
27 20 21 1
28 21 22 2
29 22 23 1
30 23 24 2
31 24 19 1
32 15 16 1
33 18 25 2
34 16 17 1
35 17 26 2
36 17 20 1
37 1 11 1 #Up
38 5 35 2
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