Mol:FL633CNS0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-1.8645 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8645 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7875 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -1.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -0.1471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -0.1472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8006 -1.3748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 -0.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8586 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 0.7624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 0.7621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 1.3907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 0.4744 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
16 19 1 0 0 0 0
17 20 1 0 0 0 0
6 21 1 0 0 0 0
S SKP 8
ID FL633CNS0001
KNApSAcK_ID C00008827
NAME Mesquitol
CAS_RN 109671-55-8
FORMULA C15H14O6
EXACTMASS 290.07903818
AVERAGEMASS 290.26806
SMILES Oc(c3)c(O)cc(c3)C(O1)C(O)Cc(c2)c1c(O)c(O)c2
M END
</pre>
