Mol:FL2FAAGS0010
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
42 46 0 0 0 0 0 0 0 0999 V2000
-0.6761 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6761 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -0.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -1.1628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5491 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -0.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 -0.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 -0.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1052 0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9928 -2.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2324 -0.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 0.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -2.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 -0.8186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -0.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2583 -0.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7221 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5022 -0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -1.1223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 0.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7367 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 1.7203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 0.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3719 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9109 1.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 2.1261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 1.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1031 0.2613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 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
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 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 11 1 0 0 0 0
7 17 2 0 0 0 0
18 1 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
26 30 1 0 0 0 0
30 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
35 36 1 0 0 0 0
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
38 40 1 0 0 0 0
37 41 1 0 0 0 0
36 42 1 0 0 0 0
S SKP 8
ID FL2FAAGS0010
KNApSAcK_ID C00008210
NAME Prunin 6''-O-gallate
CAS_RN 54835-98-2
FORMULA C28H26O14
EXACTMASS 586.13225554
AVERAGEMASS 586.49764
SMILES O(C4COC(=O)c(c5)cc(O)c(c(O)5)O)C(C(O)C(C(O)4)O)Oc(c3)cc(O1)c(c(O)3)C(=O)CC1c(c2)ccc(O)c2
M END
