Mol:FL5FDCGS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.9217 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3035 -1.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 -2.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 -0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8596 -0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 -1.0472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -2.9739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4778 0.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 0.5894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 2.7158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1148 2.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5150 1.5401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6935 0.9454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8968 1.6051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 2.0791 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2246 3.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7009 2.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2361 1.0414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 2.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 2.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1695 -2.5106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0355 -3.0106 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
16 21 1 0 0 0 0
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
21 25 1 0 0 0 0
27 31 1 0 0 0 0
31 32 1 0 0 0 0
8 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 0.7339 2.6198
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 0.5023 -2.2168
S SKP 8
ID FL5FDCGS0007
KNApSAcK_ID C00005495
NAME Quercetin 3-methyl ether 3'-glucoside
CAS_RN 115473-28-4
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O[C@@H]([C@H]4O)[C@@H](OC(CO)[C@@H]4O)Oc(c1)c(O)ccc1C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O
M END
