Mol:FL5FADGS0007
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
34 37 0 0 0 0 0 0 0 0999 V2000
-1.0282 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0844 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1970 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 0.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6407 -1.0007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 0.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3201 1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 1.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5843 0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4719 -1.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 1.4394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7531 -0.4998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -1.3938 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3165 -1.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6795 -1.7301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0647 -1.7234 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5114 -1.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0688 -1.5708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.3714 -1.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0062 -2.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 -2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6035 2.3428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0449 3.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0975 -1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 -0.8125 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
22 23 1 1 0 0 0
23 24 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 19 1 0 0 0 0
16 31 1 0 0 0 0
31 32 1 0 0 0 0
27 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 33 34
M SBL 2 1 36
M SMT 2 CH2OH
M SVB 2 36 -2.1682 -1.1724
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 31 32
M SBL 1 1 34
M SMT 1 OCH3
M SVB 1 34 2.6035 2.3428
S SKP 8
ID FL5FADGS0007
KNApSAcK_ID C00005529
NAME Isorhamnetin 5-glucoside
CAS_RN 34199-20-7
FORMULA C22H22O12
EXACTMASS 478.111126168
AVERAGEMASS 478.40288000000004
SMILES O(c(c1)c(O)ccc1C(=C4O)Oc(c2)c(C4=O)c(O[C@@H]([C@@H](O)3)OC(CO)[C@@H]([C@@H]3O)O)cc2O)C
M END
