Mol:FL5FACNSS008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 36 0 0 0 0 0 0 0 0999 V2000
-1.9078 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0074 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8735 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3515 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2584 -1.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -1.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -0.6912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 -1.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4639 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5678 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 0.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.1806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 0.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7847 1.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.0881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 0.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 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
8 19 1 0 0 0 0
21 22 2 0 0 0 0
21 23 2 0 0 0 0
20 21 1 0 0 0 0
19 21 1 0 0 0 0
1 24 1 0 0 0 0
15 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
24 27 1 0 0 0 0
31 32 2 0 0 0 0
31 33 2 0 0 0 0
30 31 1 0 0 0 0
25 31 1 0 0 0 0
16 34 1 0 0 0 0
S SKP 8
ID FL5FACNSS008
KNApSAcK_ID C00004963
NAME Quercetin 3,7,4'-tri-O-sulfate
CAS_RN 71368-05-3
FORMULA C15H10O16S3
EXACTMASS 541.913096342
AVERAGEMASS 542.4283
SMILES Oc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(c3)OS(O)(=O)=O)2)OS(O)(=O)=O
M END
