Mol:FLIAF8NS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 27 0 0 0 0 0 0 0 0999 V2000
-2.1039 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 0.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -0.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 -0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1213 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 0.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8670 -0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2722 -0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -0.4137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5476 -1.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 1.1685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 2.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2696 1.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 2.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5693 0.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0227 1.4050 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
15 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
20 21 1 0 0 0 0
6 22 1 0 0 0 0
22 23 1 0 0 0 0
16 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 24 25
M SBL 3 1 26
M SMT 3 OCH3
M SVB 3 26 1.5693 0.5137
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 22 23
M SBL 2 1 24
M SMT 2 OCH3
M SVB 2 24 -1.2696 1.4439
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 -2.4612 1.1685
S SKP 8
ID FLIAF8NS0002
KNApSAcK_ID C00009866
NAME 5,3'-Dihydroxy-7,8,2'-trimethoxyisoflavone
CAS_RN 129724-34-1
FORMULA C18H16O7
EXACTMASS 344.089602866
AVERAGEMASS 344.31543999999997
SMILES c(c1OC)(OC)cc(c(C2=O)c1OC=C(c(c(OC)3)cccc3O)2)O
M END
