Mol:FL1C39NS0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
20 21 0 0 0 0 0 0 0 0999 V2000
-1.8725 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7599 0.6382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3527 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9088 -0.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 -0.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0259 0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4649 0.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2036 -0.8267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3162 -0.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4286 0.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5869 0.0872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -0.3252 0.0000 C 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
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
3 17 1 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
19 20 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 20
M SMT 1 ^OCH3
M SBV 1 20 -5.3259 2.7096
S SKP 8
ID FL1C39NS0001
KNApSAcK_ID C00006931
NAME Larrein
CAS_RN 57361-84-9
FORMULA C16H14O4
EXACTMASS 270.089208936
AVERAGEMASS 270.27996
SMILES COc(c(O)2)c(O)c(cc2)C(=O)C=Cc(c1)cccc1
M END
</pre>
