Mol:FL3FADGS0016
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.4354 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4354 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1775 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4515 -1.9062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4515 -0.4538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 -2.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 -0.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 -0.4539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9912 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 0.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6697 0.6627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7754 -0.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2362 -1.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4596 -0.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2549 -0.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9342 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4365 -0.7345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9503 -1.1138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7246 -1.3514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 -2.6310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 -0.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8709 -0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 0.5587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4224 0.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6308 0.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 0.2086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 -1.1564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -1.5182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3765 -0.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4672 -0.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6174 -0.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5424 0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 1.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8918 2.6310 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
18 15 1 0 0 0 0
1 19 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 19 1 0 0 0 0
3 29 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
35 30 1 1 0 0 0
35 36 1 0 0 0 0
30 37 1 0 0 0 0
31 38 1 0 0 0 0
32 39 1 0 0 0 0
34 18 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
25 40 1 0 0 0 0
43 44 1 0 0 0 0
16 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 40 41 42
M SBL 1 1 46
M SMT 1 ^ COOH
M SBV 1 46 0.5329 -0.5749
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 48
M SMT 2 OCH3
M SBV 2 48 0.0000 -0.6896
S SKP 5
ID FL3FADGS0016
FORMULA C28H30O16
EXACTMASS 622.153384912
AVERAGEMASS 622.5282
SMILES OC(C(C(O)=O)1)C(C(C(Oc(c2)cc(O)c(C5=O)c2OC(=C5)c(c3)cc(c(OC(O4)C(O)C(C(O)C(C)4)O)c3)OC)O1)O)O
M END
