Mol:FL5FADNSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
27 29 0 0 0 0 0 0 0 0999 V2000
-1.9185 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9185 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8059 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3622 0.1316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.8319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 -0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 0.1316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -1.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 1.1135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 0.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 0.1315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -1.3952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 -2.0932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1972 -1.7216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4780 -1.3206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8854 -2.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 1.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3616 -1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7228 1.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 2.5883 0.0000 C 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
1 18 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
8 19 1 0 0 0 0
15 24 1 0 0 0 0
25 3 1 0 0 0 0
16 26 1 0 0 0 0
26 27 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 26 27
M SBL 1 1 28
M SMT 1 OCH3
M SVB 1 28 1.7228 1.6952
S SKP 8
ID FL5FADNSS001
KNApSAcK_ID C00004968
NAME Persicarin
CAS_RN 549-31-5
FORMULA C16H12O10S
EXACTMASS 396.015117294
AVERAGEMASS 396.32648000000006
SMILES COc(c(O)3)cc(cc3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1
M END
