Mol:FL5FACGS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
-3.4511 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4511 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3385 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2259 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1028 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0072 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -0.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0864 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3578 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2406 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5148 0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9003 0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6747 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2927 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0072 -0.5846 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
20 15 1 0 0 0 0
8 21 1 0 0 0 0
14 22 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 1 0 0 0
25 26 1 1 0 0 0
27 26 1 1 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
28 30 1 0 0 0 0
27 31 1 0 0 0 0
24 22 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 CH2OH
M SBV 1 35 -7.7346 4.0313
S SKP 8
ID FL5FACGS0018
KNApSAcK_ID C00005386
NAME Quercetin 3'-glucoside;3,5,7,3',4'-Pentahydroxyflavone
CAS_RN 19254-30-9
FORMULA C21H20O12
EXACTMASS 464.095476104
AVERAGEMASS 464.37629999999996
SMILES c(c(O)4)(cc(cc4)C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O)OC(O1)C(O)C(O)C(O)C1CO
M END
