Mol:FLIAEANS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 26 0 0 0 0 0 0 0 0999 V2000
-1.7883 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2320 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4369 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9930 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5878 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -0.7694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 1.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3992 -0.0046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 -1.1571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 -0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9539 -0.7004 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
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 2 1 0 0 0 0
14 21 1 0 0 0 0
3 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 -6.1393 3.0888
S SKP 8
ID FLIAEANS0005
KNApSAcK_ID C00009461
NAME Irisolone;4'-Hydroxy-5-methoxy-6,7-methylenedioxyisoflavone
CAS_RN 3301-68-6
FORMULA C17H12O6
EXACTMASS 312.063388116
AVERAGEMASS 312.27358
SMILES COc(c21)c(C(=O)3)c(OC=C(c(c4)ccc(O)c4)3)cc(OCO2)1
M END
