Mol:FLIAAAGS0008
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
37 40 0 0 0 0 0 0 0 0999 V2000
-1.2808 0.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 0.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 0.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 -0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5414 0.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1682 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9647 -1.6231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2205 -0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6691 -0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3847 0.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -0.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5398 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0202 -0.1102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 0.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9176 0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -0.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5782 -0.3247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 -0.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1786 -1.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -1.9123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 1.0462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 1.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9841 0.9955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 0.9827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 1.8512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6125 1.9123 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 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
19 20 1 1 0 0 0
20 21 1 1 0 0 0
22 21 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
24 28 1 0 0 0 0
22 1 1 0 0 0 0
11 29 1 0 0 0 0
16 30 1 0 0 0 0
28 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 2 0 0 0 0
S SKP 8
ID FLIAAAGS0008
KNApSAcK_ID C00010110
NAME Genistein 7-O-glucoside-6''-malonate
CAS_RN 51011-05-3
FORMULA C24H22O13
EXACTMASS 518.10604079
AVERAGEMASS 518.42368
SMILES O=C(CC(O)=O)OCC(C(O)4)OC(C(C4O)O)Oc(c1)cc(O2)c(C(C(c(c3)ccc(c3)O)=C2)=O)c1O
M END
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