Mol:FL5FEAGS0015
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.0412 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0714 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -0.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 0.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6277 -1.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 0.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8740 1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3071 1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5973 0.4344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -0.9624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4849 -1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7195 0.3834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3140 -0.1518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7302 0.0752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1217 0.0685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5762 0.4908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1726 0.2766 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.2408 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6967 -0.6557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3957 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4583 1.4923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7274 -0.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3932 0.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3689 1.2017 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
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
8 19 1 0 0 0 0
3 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 18 1 0 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
26 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 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 -3.3932 0.9827
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 -1.7557 -0.4375
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 3.4583 1.4923
S SKP 8
ID FL5FEAGS0015
KNApSAcK_ID C00005331
NAME Betuletol 7-glucoside
CAS_RN 158080-75-2
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES O(C)c(c4)ccc(c4)C(=C3O)Oc(c(C3=O)2)cc(c(c2O)OC)O[C@@H]([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O
M END
