Mol:FL3FCACS0011
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-1.1904 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -1.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6675 -0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -0.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9530 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 -0.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 1.0526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8619 1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 0.3394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2580 0.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 2.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2230 0.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4759 -2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2220 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 -1.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3546 -1.4739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9551 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 -1.8159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 -2.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -2.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1992 2.7522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 -0.1030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 1.0092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6002 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7194 -0.6645 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
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
12 9 1 0 0 0 0
15 18 1 0 0 0 0
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
21 26 1 0 0 0 0
6 22 1 0 0 0 0
3 27 1 0 0 0 0
28 29 1 1 0 0 0
29 30 1 1 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 28 1 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 2 1 0 0 0 0
20 37 1 0 0 0 0
38 39 1 0 0 0 0
1 38 1 0 0 0 0
40 41 1 0 0 0 0
33 40 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 38 39
M SBL 1 1 43
M SMT 1 ^ OCH3
M SBV 1 43 0.3544 -0.5871
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 45
M SMT 2 ^ CH2OH
M SBV 2 45 0.6451 -0.4963
S SKP 5
ID FL3FCACS0011
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES COc(c4C(O5)C(C(O)C(C5CO)O)O)c(c(O2)c(c4O)C(=O)C=C(c(c3)ccc(O)c3)2)C(O1)C(O)C(C(O)C1)O
M END
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