Mol:FL5FEAGA0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.2134 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8461 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0658 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6529 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1994 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3926 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3657 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5857 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3618 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7826 -1.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4273 -1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6513 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0061 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8891 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3397 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.9521 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6976 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4475 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8353 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0897 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6126 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3918 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5848 0.4439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8481 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5659 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7547 -5.4812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 -6.1131 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
9 12 1 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
1 18 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
3 29 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
23 32 1 0 0 0 0
32 33 1 0 0 0 0
2 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 32 33
M SBL 3 1 35
M SMT 3 CH2OH
M SVB 3 35 3.2935 -1.5134
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 -3.2935 -0.3407
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.9031 1.5133
S SKP 8
ID FL5FEAGA0004
KNApSAcK_ID C00005329
NAME Betuletol 3-galactoside
CAS_RN 128450-83-9
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES O(C)c(c1)ccc(C(O4)=C(C(=O)c(c43)c(c(OC)c(c3)O)O)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1
M END
