Mol:FL1CQUNC0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
1.1215 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6778 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 -1.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2341 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 -1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5761 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6814 1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6596 1.5203 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
2 8 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 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 10 1 0 0 0 0
16 17 2 0 0 0 0
12 18 1 1 0 0 0
13 19 1 1 0 0 0
20 19 1 0 0 0 0
20 21 2 0 0 0 0
18 20 1 0 0 0 0
S SKP 8
ID FL1CQUNC0001
KNApSAcK_ID C00007176
NAME Cryptocaryone
CAS_RN 39012-05-0
FORMULA C17H14O4
EXACTMASS 282.089208936
AVERAGEMASS 282.29066
SMILES O=C(O3)CC(C13)C(=C(O)C=Cc(c2)cccc2)C(=O)C=C1
M END
</pre>
