Mol:FL5FEAGL0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
35 38 0 0 0 0 0 0 0 0999 V2000
0.1192 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9716 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0740 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7784 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3655 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4868 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6799 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5215 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7455 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3246 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 -1.8415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2456 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8579 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6034 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3534 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7411 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9956 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.5185 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2976 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3876 -0.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6038 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1993 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 -2.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6605 -5.4811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8741 -6.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 -5.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -5.9802 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
19 20 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 19 1 0 0 0 0
19 25 1 0 0 0 0
24 26 1 0 0 0 0
23 27 1 0 0 0 0
20 18 1 0 0 0 0
18 8 1 0 0 0 0
22 21 1 1 0 0 0
15 28 1 0 0 0 0
3 29 1 0 0 0 0
22 30 1 0 0 0 0
30 31 1 0 0 0 0
2 32 1 0 0 0 0
32 33 1 0 0 0 0
1 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 30 31
M SBL 3 1 33
M SMT 3 CH2OH
M SVB 3 33 3.1993 -1.5134
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 34 35
M SBL 2 1 37
M SMT 2 OCH3
M SVB 2 37 -3.0304 0.829
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 35
M SMT 1 OCH3
M SVB 1 35 -3.3876 -0.3407
S SKP 8
ID FL5FEAGL0006
KNApSAcK_ID C00005326
NAME Eupalitin 3-glucoside
CAS_RN 83117-60-6
FORMULA C23H24O12
EXACTMASS 492.126776232
AVERAGEMASS 492.42946
SMILES c(c1)(ccc(C(O3)=C(C(=O)c(c4O)c3cc(c4OC)OC)O[C@H](O2)C(O)C([C@H]([C@@H](CO)2)O)O)c1)O
M END
