Mol:FL1C9AGS0002
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-3.0533 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6243 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 -1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1954 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2336 1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 1.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 1.8413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2508 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0888 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 0.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7339 0.7963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 -0.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -0.0068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6884 -0.3845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5713 -1.3241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6759 -0.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6505 -0.0622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3388 -1.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 -0.9636 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 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 10 1 0 0 0 0
7 16 2 0 0 0 0
13 17 1 0 0 0 0
18 19 1 1 0 0 0
19 20 1 1 0 0 0
21 20 1 1 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 17 1 0 0 0 0
3 29 1 0 0 0 0
2 30 1 0 0 0 0
S SKP 8
ID FL1C9AGS0002
KNApSAcK_ID C00014494
NAME 4,2',3'-Trihydroxychalcone 4-O-glucoside
CAS_RN 158500-60-8
FORMULA C21H22O9
EXACTMASS 418.126382302
AVERAGEMASS 418.39398
SMILES C(Oc(c2)ccc(C=CC(=O)c(c3O)cccc(O)3)c2)(O1)C(O)C(O)C(O)C1CO
M END
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