Mol:FL5FDCGS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
-0.6925 -3.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2004 -3.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -3.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5148 -3.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -2.6653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 -2.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -2.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 -2.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7378 -1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 -2.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -3.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 -1.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 -0.9567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0767 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 -0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 -0.7598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -4.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 0.3055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1135 0.7369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8362 1.5443 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.5408 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1089 1.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6803 1.0327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9758 1.5443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4077 1.3821 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.4347 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4020 1.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -1.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 -1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3961 -3.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -3.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8750 0.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 -0.0760 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 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
16 19 1 0 0 0 0
21 22 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 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 15 1 0 0 0 0
8 30 1 0 0 0 0
30 31 1 0 0 0 0
1 32 1 0 0 0 0
32 33 1 0 0 0 0
24 34 1 0 0 0 0
34 35 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 34 35
M SBL 3 1 37
M SMT 3 CH2OH
M SVB 3 37 3.0234 1.0594
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 -3.7378 0.4373
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 -0.9565 -1.0301
S SKP 8
ID FL5FDCGS0012
KNApSAcK_ID C00005603
NAME Quercetin 3,7-dimethyl ether 4'-glucoside
CAS_RN 102693-70-9
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES OC(C4O)[C@@H](O[C@H](CO)[C@@H]4O)Oc(c1)c(cc(C(=C3OC)Oc(c2)c(C3=O)c(cc2OC)O)c1)O
M END
