Mol:FLICWXNS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
23 25 0 0 0 0 0 0 0 0999 V2000
3.1952 -3.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 -2.4022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7250 -2.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -2.3052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0868 -2.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6130 -3.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -1.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -2.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 -3.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5084 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 -1.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -1.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 -1.7363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 -2.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 -3.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0655 -0.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8331 -2.1309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4359 -0.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2551 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 -1.2872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5982 -0.8140 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 2 0 0 0 0
8 9 1 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
13 18 1 0 0 0 0
2 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
12 22 1 0 0 0 0
22 23 1 0 0 0 0
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 -0.1163 -0.4015
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 2.0247 -0.6772
S SKP 8
ID FLICWXNS0007
KNApSAcK_ID C00009754
NAME 6,7,3'-Trihydroxy-2',4'-dimethoxyisoflavene
CAS_RN 84994-55-8
FORMULA C17H16O6
EXACTMASS 316.094688244
AVERAGEMASS 316.30534
SMILES COc(c3)c(O)c(OC)c(c3)C(C2)=Cc(c1)c(O2)cc(O)c(O)1
M END
