Mol:FLND29NS0002
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
20 21 0 0 0 0 0 0 0 0999 V2000
-0.9335 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 0.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3323 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9335 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3772 0.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2027 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 -1.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 -0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 0.2564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3888 -0.2031 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2908 1.7800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7908 2.6460 0.0000 C 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 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
6 7 2 0 0 0 0
8 3 2 0 0 0 0
1 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 2 0 0 0 0
5 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 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 11 1 0 0 0 0
9 17 2 0 0 0 0
5 18 1 6 0 0 0
1 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 SVB 1 20 -1.2908 1.78
S SKP 8
ID FLND29NS0002
KNApSAcK_ID C00010252
NAME (S)-4-Methoxydalbergione
CAS_RN 2543-95-5
FORMULA C16H14O3
EXACTMASS 254.094294314
AVERAGEMASS 254.28056
SMILES COc(c2)c(=O)cc(c(=O)2)[C@]([H])(C=C)c(c1)cccc1
M END
</pre>
