Mol:FL2FCAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
32 35 0 0 0 0 0 0 0 0999 V2000
-1.4038 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2912 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 0.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 -0.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8214 0.5976 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2651 0.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3775 1.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 -0.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1004 1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -1.0081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7157 -1.1753 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3716 -1.6295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8761 -1.4368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3979 -1.4316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7454 -1.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -1.2659 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.1581 -1.1366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 -2.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5922 -1.9134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7611 1.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2612 2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4305 -0.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 -0.3642 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
9 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 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 11 1 0 0 0 0
7 17 2 0 0 0 0
14 18 1 0 0 0 0
3 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 19 1 0 0 0 0
1 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 -2.4305 -0.6163
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 -1.7611 1.2163
S SKP 8
ID FL2FCAGS0001
KNApSAcK_ID C00008219
NAME Sakuranin
CAS_RN 529-39-5
FORMULA C22H24O10
EXACTMASS 448.136946988
AVERAGEMASS 448.41996000000006
SMILES O(c(c32)cc(OC)cc2OC(c(c4)ccc(c4)O)CC3=O)[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
