Mol:FLIAAAGS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
41 45 0 0 0 0 0 0 0 0999 V2000
-3.7529 1.5305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0842 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 1.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 1.5425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1964 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 0.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5074 -0.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 -0.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7483 0.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -0.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6403 -0.3858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7951 -0.4676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1413 -0.9247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6399 -0.7308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1596 -0.7365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7714 -0.3759 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2621 -0.5588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1511 0.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 0.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5852 -0.8914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 1.1293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1547 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6425 0.8294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1332 0.6900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3869 1.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8991 0.9900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
3.0999 1.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3288 1.4651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1332 0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 1.4770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0036 -1.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -1.5425 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 16 1 0 0 0 0
11 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
26 27 1 0 0 0 0
25 28 1 0 0 0 0
24 29 1 0 0 0 0
21 19 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
35 36 1 0 0 0 0
34 37 1 0 0 0 0
33 38 1 0 0 0 0
32 39 1 0 0 0 0
31 27 1 0 0 0 0
23 40 1 0 0 0 0
40 41 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 3.0036 -1.5425
S SKP 8
ID FLIAAAGS0006
KNApSAcK_ID C00010108
NAME Genistein 4'-O-neohesperidoside;Sophorabioside
CAS_RN 2945-88-2
FORMULA C27H30O14
EXACTMASS 578.163555668
AVERAGEMASS 578.5187000000001
SMILES O([C@@H]2CO)[C@@H](Oc(c3)ccc(C(C(=O)4)=COc(c5)c(c(O)cc(O)5)4)c3)C(C(O)[C@H]2O)O[C@@H](O1)[C@H]([C@H](O)[C@H](O)C(C)1)O
M END
