Mol:FL3FAACS0086
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
1.3698 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3698 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -0.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 -0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4880 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6554 -2.5043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 -0.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 -0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 1.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1712 0.5929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2836 0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 -2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1785 -0.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 2.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2632 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 0.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 0.9893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1757 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9237 2.7023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7756 2.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7024 2.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -0.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8448 0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1255 1.1509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 1.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 0.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 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 1 0 0 0 0
6 1 2 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 4 1 0 0 0 0
5 11 2 0 0 0 0
1 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
10 19 1 0 0 0 0
8 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
26 27 1 0 0 0 0
27 30 1 0 0 0 0
21 28 1 0 0 0 0
22 29 1 0 0 0 0
7 24 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
36 37 1 0 0 0 0
33 23 1 0 0 0 0
S SKP 8
ID FL3FAACS0086
KNApSAcK_ID C00014087
NAME Vitexin 2''-O-(2'''-methylbutyryl)
CAS_RN 681152-43-2
FORMULA C26H28O11
EXACTMASS 516.163161738
AVERAGEMASS 516.49392
SMILES c(c4)(ccc(O)c4)C(=C3)Oc(c1C3=O)c(C(O2)C(C(C(C2CO)O)O)OC(C(C)CC)=O)c(O)cc1O
M END
</pre>
