Mol:FL5FACGSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-2.4746 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4746 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -0.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3301 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3302 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 1.1941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 -1.1076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4605 1.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4604 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7457 2.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0311 2.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -0.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1531 -0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4185 -0.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 -1.2380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5737 -1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 -1.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5944 -1.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5275 -0.2908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4353 -1.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5197 -2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 2.4316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -1.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3595 1.3871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 1.3871 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 1.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6933 2.0117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 0.8146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 3.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3595 -2.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 -3.2567 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
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 2 0 0 0 0
1 32 1 0 0 0 0
16 35 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
22 36 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 36 37 38
M SBL 1 1 41
M SMT 1 COOH
M SBV 1 41 -0.8383 0.5488
S SKP 5
ID FL5FACGSS001
FORMULA C21H18O16S
EXACTMASS 558.031555218
AVERAGEMASS 558.42402
SMILES C(C(C(O)=O)1)(O)C(C(C(OC(C4=O)=C(Oc(c34)cc(cc3O)OS(O)(=O)=O)c(c2)cc(c(O)c2)O)O1)O)O
M END
