Mol:FL3FCACS0027
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
52 57 0 0 0 0 0 0 0 0999 V2000
-1.0688 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0688 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3602 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -0.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -2.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7891 -1.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -0.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0746 -2.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 2.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 1.8571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6520 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 1.5271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6941 3.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0252 2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0337 0.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 -3.1254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 -0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 -1.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 -0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3355 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 0.6794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7626 -2.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 -2.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5994 -2.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9371 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 -2.1858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -2.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 -2.5564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -3.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -3.0678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9529 -0.3638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6041 -0.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 0.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6859 0.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4114 0.8469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6509 -0.2993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -0.4711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9724 -0.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 2.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 1.6195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8408 -1.5896 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 1 1 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 12 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
6 15 1 0 0 0 0
3 21 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
22 9 1 0 0 0 0
25 28 1 0 0 0 0
29 30 1 1 0 0 0
30 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 2 1 0 0 0 0
38 39 1 1 0 0 0
39 40 1 1 0 0 0
41 40 1 1 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 38 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 46 1 0 0 0 0
20 41 1 0 0 0 0
47 48 1 0 0 0 0
1 47 1 0 0 0 0
49 50 1 0 0 0 0
17 49 1 0 0 0 0
51 52 1 0 0 0 0
34 51 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 47 48
M SBL 1 1 53
M SMT 1 ^ OCH3
M SBV 1 53 0.9036 -0.1593
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 49 50
M SBL 2 1 55
M SMT 2 CH2OH
M SBV 2 55 -0.4424 -0.6221
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 51 52
M SBL 3 1 57
M SMT 3 ^ CH2OH
M SBV 3 57 0.8261 -0.5509
S SKP 5
ID FL3FCACS0027
FORMULA C33H40O19
EXACTMASS 740.216379098
AVERAGEMASS 740.6593
SMILES OC(C1)C(C(O)C(OC(C2c(c(OC)5)c(c(c(O)c5C(O6)C(O)C(O)C(C6CO)O)3)OC(c(c4)ccc(c4)O)=CC(=O)3)C(C(O)C(O2)CO)O)O1)O
M END
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