Mol:FL3FCACS0023
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
54 59 0 0 0 0 0 0 0 0999 V2000
0.0452 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 1.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 2.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 2.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 0.5990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7597 0.4175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 3.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2824 3.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 4.3288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7764 3.8942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 1.3143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6517 0.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9893 0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 0.8640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7244 1.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4397 1.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8255 0.9747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3103 0.5477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 0.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 -1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4149 -2.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 -2.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 -2.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1034 -2.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 -3.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -3.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -3.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2924 -4.3874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0414 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 -2.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 -3.3352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -3.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1365 -2.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9789 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 2.6872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4137 3.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 4.3870 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
3 12 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 0 0 0 0
9 13 1 0 0 0 0
16 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 2 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 29 1 0 0 0 0
29 35 1 0 0 0 0
34 36 1 0 0 0 0
33 37 1 0 0 0 0
32 38 1 0 0 0 0
30 28 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
40 44 2 0 0 0 0
43 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
49 43 1 0 0 0 0
47 50 1 0 0 0 0
51 52 1 0 0 0 0
25 51 1 0 0 0 0
53 54 1 0 0 0 0
1 53 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 51 52
M SBL 1 1 57
M SMT 1 ^ CH2OH
M SBV 1 57 0.5392 -0.5414
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 53 54
M SBL 2 1 59
M SMT 2 ^ OCH3
M SBV 2 59 0.4589 -0.7948
S SKP 5
ID FL3FCACS0023
FORMULA C37H38O17
EXACTMASS 754.21089979
AVERAGEMASS 754.68742
SMILES OC(C6O)C(C(OC6CO)c(c(O)3)c(OC)cc(O4)c3C(C=C4c(c5)ccc(c5)O)=O)OC(C(O)1)OC(COC(=O)C=Cc(c2)ccc(c2)O)C(O)C(O)1
M END
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