Mol:FL5FFCGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.6807 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6807 -1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5681 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -0.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -1.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -1.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -0.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -0.4176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 -2.2032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -0.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -0.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 0.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2368 -0.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -2.3444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1006 -1.7022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 1.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8187 0.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2048 2.0148 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4701 1.3853 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9730 0.9863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6811 0.4931 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5286 1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 1.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.2049 2.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1088 1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2977 0.4059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 0.2245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1870 1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 2.2798 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
8 20 1 0 0 0 0
16 21 1 0 0 0 0
15 22 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
6 32 1 0 0 0 0
26 32 1 0 0 0 0
28 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 SVB 1 36 -1.187 1.3995
S SKP 8
ID FL5FFCGS0005
KNApSAcK_ID C00005690
NAME Gossypetin 8-glucoside
CAS_RN 652-78-8
FORMULA C21H20O13
EXACTMASS 480.090390726
AVERAGEMASS 480.37569999999994
SMILES c(O)(c4)c(c(c(c4O)2)OC(c(c3)cc(c(O)c3)O)=C(C2=O)O)O[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O
M END
