Mol:FLIA1AGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
30 33 0 0 0 0 0 0 0 0999 V2000
2.0483 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3946 -0.8215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4128 -0.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5153 -0.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -0.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.2728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -0.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 1.4274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 1.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1816 0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 0.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 0.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0281 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 1.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 0.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 -0.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4518 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 -0.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6509 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0996 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -0.8473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 -1.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
2 3 1 1 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
6 7 1 0 0 0 0
5 8 1 0 0 0 0
4 9 1 0 0 0 0
10 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 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 13 1 0 0 0 0
11 19 1 0 0 0 0
19 20 2 0 0 0 0
20 14 1 0 0 0 0
15 21 2 0 0 0 0
16 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 22 1 0 0 0 0
25 28 1 0 0 0 0
1 28 1 0 0 0 0
3 29 1 0 0 0 0
29 30 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 CH2OH
M SBV 1 32 -5.8326 3.2587
S SKP 8
ID FLIA1AGS0004
KNApSAcK_ID C00010079
NAME Daidzein 4'-O-glucoside
CAS_RN 58970-69-7
FORMULA C21H20O9
EXACTMASS 416.11073223799997
AVERAGEMASS 416.37809999999996
SMILES c(c1)(O4)c(C(C(=C4)c(c2)ccc(OC(O3)C(O)C(O)C(O)C3CO)c2)=O)ccc(O)1
M END
