Mol:FLIAE8NS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 26 0 0 0 0 0 0 0 0999 V2000
-1.6996 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5870 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5256 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0817 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0307 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 0.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6881 0.3877 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
1 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 2 1 0 0 0 0
3 20 1 0 0 0 0
7 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 22 23
M SBL 1 1 25
M SMT 1 OCH3
M SBV 1 25 -6.4721 4.8028
S SKP 8
ID FLIAE8NS0007
KNApSAcK_ID C00009857
NAME Irisone A;5-Hydroxy-2'-methoxy-6,7-methylenedioxyisoflavone
CAS_RN 2652-16-6
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c4)c(ccc4)C(=C3)C(=O)c(c(O3)1)c(O)c(O2)c(OC2)c1
M END
