Mol:FL3FECGS0026
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
0.2476 0.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 0.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 -0.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0519 0.5569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 0.8174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7725 -0.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 0.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4222 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9625 1.6135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 -0.7441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 1.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4222 1.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -0.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 0.7647 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3857 0.0841 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6432 0.3728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9268 0.3806 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4474 0.9013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 0.6290 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4779 0.4319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 -0.2840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -0.3413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -2.6865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 -1.8185 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9046 -2.2174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3536 -1.6420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7077 -1.3324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3995 -1.0802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -1.6477 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-2.4712 -2.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 -2.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8149 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8868 2.0577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6447 3.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4128 -1.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -0.9535 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
3 18 1 0 0 0 0
1 19 1 0 0 0 0
20 15 1 0 0 0 0
21 2 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
32 33 1 1 0 0 0
33 34 1 1 0 0 0
35 34 1 1 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 32 1 0 0 0 0
33 38 1 0 0 0 0
34 39 1 0 0 0 0
31 32 1 0 0 0 0
35 30 1 0 0 0 0
25 19 1 0 0 0 0
27 40 1 0 0 0 0
40 41 1 0 0 0 0
16 42 1 0 0 0 0
42 43 1 0 0 0 0
37 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 44 45
M SBL 3 1 48
M SMT 3 CH2OH
M SVB 3 48 -2.8064 -0.8204
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 -2.5014 1.4364
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 42 43
M SBL 1 1 46
M SMT 1 OCH3
M SVB 1 46 3.2239 2.177
S SKP 8
ID FL3FECGS0026
KNApSAcK_ID C00004405
NAME 6-Hydroxyluteolin 3'-methyl ether 7-sophoroside
CAS_RN 73338-83-7
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES c(c5OC)c(ccc5O)C(O4)=CC(=O)c(c43)c(c(O)c(c3)O[C@@H]([C@@H](O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)1)OC(CO)[C@@H]([C@@H]1O)O)O
M END
