Mol:FL5FFLNS0006
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
28 30 0 0 0 0 0 0 0 0999 V2000
-2.2410 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1284 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0158 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5403 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6847 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2410 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5402 -0.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4062 -0.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 0.7700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0984 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7162 -1.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 1.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9702 1.9452 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
7 11 2 0 0 0 0
9 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 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
14 21 1 0 0 0 0
21 22 1 0 0 0 0
1 23 1 0 0 0 0
23 24 1 0 0 0 0
8 25 1 0 0 0 0
25 26 1 0 0 0 0
6 27 1 0 0 0 0
27 28 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 27 28
M SBL 4 1 29
M SMT 4 OCH3
M SVB 4 29 -1.4067 1.0455
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 25 26
M SBL 3 1 27
M SMT 3 OCH3
M SVB 3 27 0.183 -0.6973
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 23 24
M SBL 2 1 25
M SMT 2 OCH3
M SVB 2 25 -2.5983 0.77
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 21 22
M SBL 1 1 23
M SMT 1 OCH3
M SVB 1 23 1.8838 0.2661
S SKP 8
ID FL5FFLNS0006
KNApSAcK_ID C00004840
NAME 5,2',4'-Trihydroxy-3,7,8,5'-tetramethoxyflavone
CAS_RN 103462-30-2
FORMULA C19H18O9
EXACTMASS 390.095082174
AVERAGEMASS 390.34082
SMILES c(c(C(O2)=C(C(c(c(O)3)c2c(c(OC)c3)OC)=O)OC)1)(O)cc(O)c(OC)c1
M END
</pre>
