Mol:FL3FEANSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5006 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3901 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2151 1.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.0401 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 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 1 0 0 0 0
5 7 1 0 0 0 0
1 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
11 2 1 0 0 0 0
7 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 7 1 0 0 0 0
3 17 2 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
14 21 1 0 0 0 0
19 22 1 0 0 0 0
26 23 2 0 0 0 0
26 24 2 0 0 0 0
26 25 1 0 0 0 0
21 26 1 0 0 0 0
30 27 2 0 0 0 0
30 28 2 0 0 0 0
30 29 1 0 0 0 0
18 30 1 0 0 0 0
S SKP 8
ID FL3FEANSS003
KNApSAcK_ID C00010274
NAME Hispidulin 7,4'-disulfate
CAS_RN 111509-38-7
FORMULA C16H12O12S2
EXACTMASS 459.977017228
AVERAGEMASS 460.39128
SMILES COc(c(O)1)c(cc(O2)c(C(=O)C=C2c(c3)ccc(c3)OS(O)(=O)=O)1)OS(O)(=O)=O
M END
