Mol:FL1DHXNF0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-1.7040 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5960 0.6395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -0.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 -0.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 -0.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1501 0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 0.6201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0423 -0.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5102 0.6358 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 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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 2 1 0 0 0 0
8 21 1 0 0 0 0
S SKP 8
ID FL1DHXNF0001
KNApSAcK_ID C00007960
NAME Castillene E
CAS_RN 126585-64-6
FORMULA C17H14O4
EXACTMASS 282.089208936
AVERAGEMASS 282.29066
SMILES OC(Cc(c3)cccc3)C(=O)c(c1)c(O)c(c2)c(oc2)c1
M END
</pre>
