Mol:FL3FECNSS009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 34 0 0 0 0 0 0 0 0999 V2000
-1.8736 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9715 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 0.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -0.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0693 -0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5204 -1.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 -0.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 0.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3010 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3816 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 0.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 0.9680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3884 1.5529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 0.9680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 0.6399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 0.6451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -0.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 0.6454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 1.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6309 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3454 -0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1027 1.3681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8172 0.9556 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
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
1 19 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
24 15 1 0 0 0 0
2 29 1 0 0 0 0
29 30 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 31
M SMT 1 ^OCH3
M SBV 1 31 -7.0570 3.4136
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 33
M SMT 2 OCH3
M SBV 2 33 -6.0382 4.5910
S SKP 8
ID FL3FECNSS009
KNApSAcK_ID C00004412
NAME 6-Hydroxyluteolin 6,3'-dimethyl ether 7,4'-disulfate
CAS_RN 111509-39-8
FORMULA C17H14O13S2
EXACTMASS 489.987581914
AVERAGEMASS 490.41726
SMILES COc(c1)c(ccc1C(=C3)Oc(c2)c(C(=O)3)c(O)c(OC)c2OS(O)(=O)=O)OS(O)(=O)=O
M END
