Mol:FL1C3AGS0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
45 48 0 0 0 0 0 0 0 0999 V2000
0.7201 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7201 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7214 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2925 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8636 -1.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4100 2.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6032 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1254 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3502 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0167 0.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5964 0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4346 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0334 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -0.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0695 2.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 2.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4503 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1122 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5861 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1736 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3486 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4100 -1.7281 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
18 25 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
3 28 1 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
29 21 1 0 0 0 0
31 24 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
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 39 1 0 0 0 0
42 45 1 0 0 0 0
27 35 1 0 0 0 0
S SKP 8
ID FL1C3AGS0004
KNApSAcK_ID C00014502
NAME 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl-6''-O-acetyl)glucoside
CAS_RN 597550-51-1
FORMULA C32H30O13
EXACTMASS 622.168641046
AVERAGEMASS 622.5728
SMILES c(c2)c(c(O)c(c(OC(O4)C(C(C(O)C4COC(C)=O)O)OC(C=Cc(c3)ccc(c3)O)=O)2)O)C(=O)C=Cc(c1)ccc(O)c1
M END
</pre>
