Mol:FL5FECNS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.9630 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9630 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8504 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4067 0.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 0.1107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2941 -1.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 -0.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8183 0.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5191 -1.1739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 1.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3202 0.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 1.2742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -1.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9942 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8431 -1.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -1.7471 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
2 18 1 0 0 0 0
16 19 1 0 0 0 0
15 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
8 23 1 0 0 0 0
23 24 1 0 0 0 0
3 25 1 0 0 0 0
25 26 1 0 0 0 0
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 -1.8431 -1.3346
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 0.4611 -1.0591
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 -2.3202 0.4082
S SKP 8
ID FL5FECNS0016
KNApSAcK_ID C00004691
NAME Quercetagetin 3,5,7-trimethyl ether
CAS_RN 82784-42-7
FORMULA C18H16O8
EXACTMASS 360.08451748799996
AVERAGEMASS 360.31484
SMILES c(c3OC)c(O1)c(c(c3O)OC)C(C(=C1c(c2)cc(O)c(O)c2)OC)=O
M END
