Mol:FLIAGANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
-2.0044 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0044 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2208 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7769 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3717 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3355 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4481 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -0.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1700 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 2.3435 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
7 17 2 0 0 0 0
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 2 1 0 0 0 0
14 21 1 0 0 0 0
6 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 24
M SMT 1 OCH3
M SVB 1 24 -1.17 1.4439
S SKP 8
ID FLIAGANS0001
KNApSAcK_ID C00009830
NAME 5,6,7,4'-Tetrahydroxy-8-methoxyisoflavone
CAS_RN 94411-01-5
FORMULA C16H12O7
EXACTMASS 316.058302738
AVERAGEMASS 316.26228000000003
SMILES COc(c(O)3)c(O2)c(c(O)c(O)3)C(=O)C(=C2)c(c1)ccc(O)c1
M END
