Mol:FL5FEAGL0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.0998 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7324 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9521 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5392 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0934 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3459 -2.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2866 -2.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4754 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8963 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3441 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1198 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 -1.8516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8384 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5839 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3339 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7216 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9761 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4990 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2781 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4071 -0.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5843 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -2.4929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9617 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6795 0.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6410 -5.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1713 -6.1232 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
23 30 1 0 0 0 0
30 31 1 0 0 0 0
15 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 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 3.1606 -1.5031
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 -3.4071 -0.3509
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 1.7894 1.503
S SKP 8
ID FL5FEAGL0007
KNApSAcK_ID C00005330
NAME Betuletol 3-glucoside
CAS_RN 144599-04-2
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
