Mol:FL5FADGL0014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
0.1607 -4.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7811 -4.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2353 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 -3.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 -3.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -3.5915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -2.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3570 -2.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 -2.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -2.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0070 -2.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4882 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 -0.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 -0.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3136 -0.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 -1.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8555 -4.0901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 0.9599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3819 -4.7545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9008 -1.9149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 -0.8653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1401 -1.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7082 -1.2146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2796 -1.3769 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5751 -0.8653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0070 -1.0276 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.2414 -0.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -0.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0170 -0.9837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 -6.8972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2214 -6.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2837 -6.0954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1556 -5.5958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6148 -5.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4974 -6.3763 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.9936 -7.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 -7.1232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2921 -5.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 -1.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2005 -6.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -6.9766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -0.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 0.6125 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
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
3 18 1 0 0 0 0
19 15 1 0 0 0 0
4 3 1 0 0 0 0
1 20 1 0 0 0 0
21 8 1 0 0 0 0
22 23 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 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
21 23 1 0 0 0 0
31 32 1 1 0 0 0
32 33 1 1 0 0 0
34 33 1 1 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 31 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
33 39 1 0 0 0 0
34 20 1 0 0 0 0
25 40 1 0 0 0 0
40 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
16 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 42 43
M SBL 3 1 46
M SMT 3 CH2OH
M SVB 3 46 -3.77 0.661
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 40 41
M SBL 2 1 44
M SMT 2 CH2OH
M SVB 2 44 3.75 -1.3614
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 OCH3
M SVB 1 48 2.6654 1.8043
S SKP 8
ID FL5FADGL0014
KNApSAcK_ID C00005556
NAME Isorhamnetin 3,7-diglucoside
CAS_RN 6758-51-6
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES c(c1)(O)c(C3=O)c(OC(c(c5)cc(OC)c(O)c5)=C3O[C@H](O4)C(C([C@@H](O)[C@H]4CO)O)O)cc(O[C@H](O2)[C@@H](O)[C@@H](O)[C@@H](O)C(CO)2)1
M END
