Mol:FL3FCCDS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-1.1593 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1593 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2696 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -1.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -2.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -2.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6985 -1.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -1.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9841 -3.3529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -3.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 -1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -0.9275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0774 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 0.3766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9914 0.5674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4387 -2.6112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 -3.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1142 -2.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2136 -3.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8493 -2.4788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 -2.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9914 -2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 -3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -3.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1623 1.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4999 2.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8685 1.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6266 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4368 1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 1.7127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2668 2.0364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 1.4892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0246 0.8190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2671 -1.2797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 -0.6776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 0.4348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8190 2.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0031 3.5344 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
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
2 23 1 0 0 0 0
22 28 1 0 0 0 0
17 29 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 35 1 0 0 0 0
35 30 1 0 0 0 0
30 36 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 29 1 0 0 0 0
39 40 1 0 0 0 0
25 39 1 0 0 0 0
41 42 1 0 0 0 0
1 41 1 0 0 0 0
43 44 1 0 0 0 0
35 43 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 39 40
M SBL 1 1 44
M SMT 1 ^ CH2OH
M SBV 1 44 0.5186 -0.4999
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 41 42
M SBL 2 1 46
M SMT 2 ^ OCH3
M SBV 2 46 0.4588 -0.7947
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 48
M SMT 3 ^ CH2OH
M SBV 3 48 0.4298 -0.7782
S SKP 5
ID FL3FCCDS0001
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES O(C(C(O)5)OC(C(C5O)O)CO)c(c1)c(ccc1C(O2)=CC(c(c(O)3)c2cc(OC)c3C(O4)C(C(C(C4CO)O)O)O)=O)O
M END
