Mol:FL3FFAGSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-2.5651 -1.5054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5651 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1630 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -2.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -1.1647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4619 -3.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 -1.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -0.3399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8640 -3.5258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.0915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8585 -0.3355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8125 2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 1.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 1.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 1.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2125 3.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 2.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 0.5089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 0.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4763 -0.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 2.6059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 3.5676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3199 2.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 0.0726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1938 -0.5685 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
3 18 1 0 0 0 0
19 1 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
24 20 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
6 20 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
29 23 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
26 34 1 0 0 0 0
37 38 1 0 0 0 0
15 37 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 34 35 36
M SBL 1 1 39
M SMT 1 COOH
M SBV 1 39 -0.6681 -0.6169
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 37 38
M SBL 2 1 41
M SMT 2 OCH3
M SBV 2 41 -0.7143 -0.4125
S SKP 5
ID FL3FFAGSS003
FORMULA C22H20O15S
EXACTMASS 556.0522906599999
AVERAGEMASS 556.4512
SMILES Oc(c24)cc(c(c2OC(=CC4=O)c(c3)ccc(c3)OC)OC(O1)C(OS(O)(=O)=O)C(C(C(C(O)=O)1)O)O)O
M END
