Mol:FL5FECNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 0.1106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -1.7471 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 5 1 0 0 0 0
7 11 2 0 0 0 0
9 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 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
8 18 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
16 21 1 0 0 0 0
15 22 1 0 0 0 0
3 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 23 24
M SBL 1 1 25
M SMT 1 OCH3
M SBV 1 25 -7.0153 3.1558
S SKP 8
ID FL5FECNS0004
KNApSAcK_ID C00004679
NAME Allopatuletin
CAS_RN 74517-74-1
FORMULA C16H12O8
EXACTMASS 332.05321735999996
AVERAGEMASS 332.26168
SMILES COc(c(O)3)c(C(=O)1)c(cc(O)3)OC(c(c2)cc(O)c(O)c2)=C(O)1
M END
