Mol:FL3FFLGS0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
38 41 0 0 0 0 0 0 0 0999 V2000
-0.6887 0.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2134 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2134 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 0.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 -0.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 0.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6645 0.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8362 -0.5315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 0.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 -0.6834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4859 1.4088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -1.1133 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8783 -1.7940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1358 -1.5052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4194 -1.4975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9400 -0.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -1.2491 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.9704 -1.4462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6821 -1.8331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7104 -2.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 2.0276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7093 2.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -0.6423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7201 0.0722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 2.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6444 3.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0460 1.2776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5461 2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 1.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3992 2.3458 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 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
7 11 2 0 0 0 0
9 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 12 1 0 0 0 0
3 18 1 0 0 0 0
15 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
23 18 1 0 0 0 0
17 29 1 0 0 0 0
29 30 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 1 0 0 0 0
1 35 1 0 0 0 0
35 36 1 0 0 0 0
6 37 1 0 0 0 0
37 38 1 0 0 0 0
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 31 32
M SBL 5 1 34
M SMT 5 CH2OH
M SVB 5 34 -1.994 -0.4417
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 37 38
M SBL 4 1 40
M SMT 4 OCH3
M SVB 4 40 0.0011 1.4284
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 35 36
M SBL 3 1 38
M SMT 3 OCH3
M SVB 3 38 -1.046 1.2776
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 36
M SMT 2 OCH3
M SVB 2 36 2.256 2.2194
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 29 30
M SBL 1 1 32
M SMT 1 OCH3
M SVB 1 32 1.2092 2.0276
S SKP 8
ID FL3FFLGS0001
KNApSAcK_ID C00004477
NAME 5,4'-Dihidroxy-7,8,2',3'-tetramethoxy flavone 5-glucoside
CAS_RN 113963-42-1
FORMULA C25H28O13
EXACTMASS 536.152990982
AVERAGEMASS 536.48202
SMILES [C@@H]([C@H]4O)(OC(CO)[C@H](O)[C@@H]4O)Oc(c12)cc(c(c1OC(c(c3)c(c(c(O)c3)OC)OC)=CC2=O)OC)OC
M END
</pre>
