Mol:FL5FACGSS005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
1.1757 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4612 2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1757 2.6274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 2.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8902 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2532 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1111 0.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -0.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9677 -0.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8256 1.3899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3457 -0.2931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 2.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1653 0.7855 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8256 0.7822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 0.1499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1686 1.4726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2899 -1.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0117 -1.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 -1.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0982 -1.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9177 -1.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -1.3381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4674 -2.6274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0937 -2.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1826 -2.4411 0.0000 O 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 7 2 0 0 0 0
9 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 10 1 0 0 0 0
14 18 1 0 0 0 0
11 17 2 0 0 0 0
12 19 1 0 0 0 0
16 20 1 0 0 0 0
5 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 2 0 0 0 0
27 28 1 1 0 0 0
28 29 1 1 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 27 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
27 35 1 0 0 0 0
28 36 1 0 0 0 0
29 37 1 0 0 0 0
30 19 1 0 0 0 0
6 22 1 0 0 0 0
S SKP 8
ID FL5FACGSS005
KNApSAcK_ID C00013898
NAME Quercetin 3-glucoside-3'-sulfate;3-(beta-D-Glucopyranosyloxy)-5,7-dihydroxy-2-[4-hydroxy-3-(sulfooxy)phenyl]-4H-1-benzopyran-4-one
CAS_RN 754176-91-5
FORMULA C21H20O15S
EXACTMASS 544.0522906599999
AVERAGEMASS 544.4404999999999
SMILES O(C(=C3c(c4)cc(c(c4)O)OS(O)(=O)=O)C(=O)c(c(O3)2)c(cc(O)c2)O)C(C(O)1)OC(CO)C(O)C1O
M END
