Mol:FL63ACNS0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
-1.3204 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2433 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7819 0.1736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -1.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8337 -0.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8586 0.1734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -1.0542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3133 0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.3969 -0.7563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 1.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 0.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 0.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 -0.1457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4878 1.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5930 1.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.9469 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 0.7692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 1.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 0.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9381 -0.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4899 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5930 -1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8580 1.7114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
1 11 1 0 0 0 0
8 12 1 1 0 0 0
9 13 1 6 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
3 19 1 0 0 0 0
11 20 1 0 0 0 0
20 21 1 0 0 0 0
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21 23 2 0 0 0 0
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24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 21 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
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36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
39 34 1 0 0 0 0
36 40 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
17 43 1 0 0 0 0
S SKP 8
ID FL63ACNS0021
KNApSAcK_ID C00008881
NAME Catechin 7,4'-di-O-gallate
CAS_RN 110784-25-3
FORMULA C29H22O14
EXACTMASS 594.100955412
AVERAGEMASS 594.47658
SMILES Oc(c4OC(=O)c(c5)cc(O)c(O)c(O)5)cc(cc4)C(O1)C(O)Cc(c(O)2)c1cc(OC(c(c3)cc(c(O)c3O)O)=O)c2
M END
