Mol:FL5FACNSS004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 32 0 0 0 0 0 0 0 0999 V2000
-1.3945 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8307 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2744 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5207 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3868 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8382 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8070 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.2012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 0.6907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 -0.3425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0875 0.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7717 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1324 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9537 1.7816 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
3 18 1 0 0 0 0
15 19 1 0 0 0 0
8 20 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
22 25 1 0 0 0 0
27 28 2 0 0 0 0
27 29 2 0 0 0 0
26 27 1 0 0 0 0
20 27 1 0 0 0 0
1 21 1 0 0 0 0
16 30 1 0 0 0 0
S SKP 8
ID FL5FACNSS004
KNApSAcK_ID C00004959
NAME Quercetin 3,7-di-O-sulfate
CAS_RN 106533-85-1
FORMULA C15H10O13S2
EXACTMASS 461.956281786
AVERAGEMASS 462.3641
SMILES Oc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1
M END
