Mol:FLIAFCNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-2.1831 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0705 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -0.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.2504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.8928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 1.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -1.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7878 -0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 0.2727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -0.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 -0.7129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7392 1.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1930 -1.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6538 -1.2575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5199 -1.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3488 1.7870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9124 2.6867 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
8 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
7 17 2 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
6 23 1 0 0 0 0
23 24 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -1.3488 1.787
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 SVB 1 23 2.0247 -0.9637
S SKP 8
ID FLIAFCNS0001
KNApSAcK_ID C00009475
NAME 5,7,3'-Trihydroxy-8,4'-dimethoxyisoflavone
CAS_RN 56419-18-2
FORMULA C17H14O7
EXACTMASS 330.073952802
AVERAGEMASS 330.28886
SMILES COc(c3)c(O)cc(c3)C(=C2)C(=O)c(c(O)1)c(O2)c(OC)c(O)c1
M END
