Mol:FLIA1LNS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-2.3617 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2491 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8054 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1365 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4196 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6092 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 1.1573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 -0.7727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0144 0.9023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 0.2159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9178 -0.1966 0.0000 C 0 0 0 0 0 0 0 0 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
8 11 1 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 16 1 0 0 0 0
16 11 2 0 0 0 0
1 2 1 0 0 0 0
14 17 1 0 0 0 0
1 18 1 0 0 0 0
7 19 2 0 0 0 0
16 20 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SBV 1 23 -4.9190 5.1599
S SKP 8
ID FLIA1LNS0012
KNApSAcK_ID C00009813
NAME 7,2',4'-Trihydroxy-3'-methoxyisoflavone
CAS_RN 90851-02-8
FORMULA C16H12O6
EXACTMASS 300.063388116
AVERAGEMASS 300.26288
SMILES COc(c(O)3)c(O)c(cc3)C(=C1)C(=O)c(c2)c(cc(O)c2)O1
M END
