Mol:FL5FEANSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-1.3526 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3526 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2400 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5626 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9957 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7963 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1294 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 0.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1294 0.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 0.6316 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 1.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 0.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9087 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7386 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 -1.4911 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
20 1 1 0 0 0 0
22 23 2 0 0 0 0
22 24 2 0 0 0 0
21 22 1 0 0 0 0
20 22 1 0 0 0 0
2 25 1 0 0 0 0
8 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 1.0714 -0.6973
S SKP 8
ID FL5FEANSS001
KNApSAcK_ID C00004952
NAME 6-Hydroxykaempferol 3-methyl ether 7-O-sulfate
CAS_RN 78876-28-5
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COC(C(=O)2)=C(Oc(c3)c(c(O)c(O)c3OS(O)(=O)=O)2)c(c1)ccc(O)c1
M END
