Mol:FLIAEAGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-0.3493 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 -0.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6525 0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 0.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8494 0.7458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 -0.9869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1526 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -0.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 -1.2129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2162 0.6015 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7082 0.0935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0841 0.4492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3659 0.4492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8738 0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4980 0.6015 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.0841 -0.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5933 0.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -0.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -0.9872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4835 1.0035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 -0.3106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 -1.2503 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
1 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 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 18 1 0 0 0 0
18 13 2 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
23 11 1 0 0 0 0
22 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
3 29 1 0 0 0 0
25 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
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 30 31
M SBL 2 1 33
M SMT 2 CH2OH
M SVB 2 33 -2.5535 0.9999
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 -1.0638 0.0030
S SKP 8
ID FLIAEAGS0001
KNApSAcK_ID C00002576
NAME Tectoridin;Shekanin;Shekkanin;Tectorigenin 7-O-glucoside
CAS_RN 611-40-5
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES COc(c3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)c(c(C1=O)c(c3)OC=C1c(c2)ccc(c2)O)O
M END
