Mol:FLIA1AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-1.0860 0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5297 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7362 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5295 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0266 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1594 -1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3125 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4152 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9665 -1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 0.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8318 -0.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2973 -0.0592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7815 -0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1563 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 0.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.7939 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9910 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6076 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8571 1.8760 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 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 4 1 0 0 0 0
2 10 1 0 0 0 0
10 11 2 0 0 0 0
11 5 1 0 0 0 0
6 12 2 0 0 0 0
7 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 13 1 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
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
25 29 1 0 0 0 0
1 23 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
S SKP 8
ID FLIA1AGS0003
KNApSAcK_ID C00010078
NAME Daidzein 6''-O-acetate;6''-O-Acetyldaidzin
CAS_RN 71385-83-6
FORMULA C23H22O10
EXACTMASS 458.121296924
AVERAGEMASS 458.41478000000006
SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4)ccc(c43)C(=O)C(=CO3)c(c2)ccc(c2)O)OC(COC(C)=O)[C@@H]1O
M END
