Mol:FL3FEAGS0033
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-3.9720 -0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9720 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 0.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -1.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -1.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -2.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -0.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9615 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 1.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4674 0.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2710 -2.2209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6758 1.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6011 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4120 1.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2279 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 1.7076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 2.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3246 1.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5033 -1.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 -1.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5946 0.0941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2965 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0316 0.6626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8478 0.4001 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
15 19 1 0 0 0 0
20 21 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 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
29 30 1 0 0 0 0
2 29 1 0 0 0 0
31 32 1 0 0 0 0
1 31 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
23 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 33
M SMT 1 ^ OCH3
M SBV 1 33 0.5313 0.3067
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 35
M SMT 2 ^ OCH3
M SBV 2 35 0.6226 -0.3595
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 3 33 34 35
M SBL 3 1 38
M SMT 3 COOH
M SBV 3 38 -1.0686 -0.0921
S SKP 5
ID FL3FEAGS0033
FORMULA C23H22O12
EXACTMASS 490.111126168
AVERAGEMASS 490.41358
SMILES C(=O)(c43)C=C(Oc(cc(c(OC)c(O)4)OC)3)c(c1)ccc(OC(O2)C(O)C(C(O)C2C(O)=O)O)c1
M END
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