Mol:FLIA1LGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-1.4594 1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 0.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2093 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3628 0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 1.2190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9029 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3468 -0.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -0.7784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9391 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 -1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.7493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -0.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 1.0034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2170 0.5463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7184 0.7402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1988 0.7345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5869 1.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 0.9122 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.9504 1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5438 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4328 0.2606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 2.4091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 0.7773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 0.3648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -1.2268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7662 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -1.2493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7738 -1.7494 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
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
22 1 1 0 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
18 30 1 0 0 0 0
30 31 1 0 0 0 0
15 32 1 0 0 0 0
32 33 1 0 0 0 0
16 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 28 29
M SBL 4 1 31
M SMT 4 CH2OH
M SVB 4 31 -3.3658 1.6393
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 OCH3
M SVB 3 37 3.2359 -0.9555
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 OCH3
M SVB 2 35 2.0517 -1.2268
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 2.7662 0.7773
S SKP 8
ID FLIA1LGS0001
KNApSAcK_ID C00010099
NAME 7-Hydroxy-2',4',5'-trimethoxyisoflavone 7-O-glucoside
CAS_RN -
FORMULA C24H26O11
EXACTMASS 490.147511674
AVERAGEMASS 490.45664
SMILES [C@@H]([C@H](O)1)(O)[C@@H](O)C(O[C@H]1Oc(c4)cc(O2)c(c4)C(=O)C(c(c3)c(OC)cc(OC)c3OC)=C2)CO
M END
