Mol:FL5FAGGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-2.8304 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7178 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 0.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -0.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6052 -0.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 0.2265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1615 -1.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 0.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0491 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3865 0.2263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7007 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1961 -1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8383 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3612 -0.9908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -0.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 -1.0381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 1.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2741 -1.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 1.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -0.1009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6721 -1.4504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 -1.8629 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
20 21 1 0 0 0 0
21 22 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
25 27 1 0 0 0 0
24 28 1 0 0 0 0
21 19 1 0 0 0 0
19 8 1 0 0 0 0
23 22 1 1 0 0 0
15 29 1 0 0 0 0
3 30 1 0 0 0 0
16 31 1 0 0 0 0
14 32 1 0 0 0 0
23 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 CH2OH
M SBV 1 36 -4.7635 5.3879
S SKP 8
ID FL5FAGGL0001
KNApSAcK_ID C00005729
NAME Myricetin 3-glucoside
CAS_RN 19833-12-6
FORMULA C21H20O13
EXACTMASS 480.090390726
AVERAGEMASS 480.37569999999994
SMILES O(C(=C3c(c4)cc(O)c(O)c(O)4)C(=O)c(c(O3)2)c(cc(O)c2)O)C(C(O)1)OC(CO)C(O)C1O
M END
