Mol:FL5FADGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-0.0757 -5.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 -5.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 -4.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 -3.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -4.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -4.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 -3.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -2.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 -2.9627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 -3.5664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0766 -3.2562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8748 -2.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6509 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7164 -1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5195 -2.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -5.7575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5999 -2.1174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0507 -0.7669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.6630 -1.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4085 -1.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -1.4383 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5462 -0.7669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8007 -0.9798 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.3236 -0.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -0.9478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -0.7017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 -4.3274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4242 -1.8136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5570 -1.9039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5173 -1.6250 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
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
23 31 1 0 0 0 0
31 32 1 0 0 0 0
16 33 1 0 0 0 0
33 34 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 31 32
M SBL 2 1 34
M SMT 2 CH2OH
M SVB 2 34 2.7097 -1.4011
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 33 34
M SBL 1 1 36
M SMT 1 OCH3
M SVB 1 36 0.7636 1.8136
S SKP 8
ID FL5FADGL0001
KNApSAcK_ID C00005525
NAME Isorhamnetin 3-glucoside
CAS_RN 5041-82-7
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES c(C(=O)2)(c1O)c(OC(c(c4)cc(OC)c(O)c4)=C2O[C@H](O3)C(O)C([C@H]([C@@H](CO)3)O)O)cc(c1)O
M END
