Mol:FL5FAAGLS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
36 39 0 0 0 0 0 0 0 0999 V2000
-3.7370 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3888 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8637 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2059 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5395 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6772 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9317 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5454 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2005 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3199 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 1.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1807 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9184 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -1.1154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3480 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -1.5696 0.0000 O 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
1 30 1 0 0 0 0
22 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 2 0 0 0 0
33 36 2 0 0 0 0
S SKP 8
ID FL5FAAGLS002
KNApSAcK_ID C00006064
NAME Kaempferol 3-beta-(6''-sulfatoglucoside)
CAS_RN 85290-34-2
FORMULA C21H20O14S
EXACTMASS 528.057376038
AVERAGEMASS 528.4411
SMILES C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O
M END
