Mol:FL3FFCGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
0.1970 0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1970 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 1.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -0.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 0.2478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 0.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 1.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9869 -0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3962 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 2.3344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 1.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4020 1.3866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 2.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1492 2.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 1.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0954 0.1203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1133 0.5022 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1655 0.5124 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8541 1.2013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 0.8409 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.5400 0.5802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 -0.3664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 -0.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1492 -2.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 -1.4075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4228 -2.3079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4406 -1.9259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4929 -1.9157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1815 -1.2269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1848 -1.5871 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8778 -2.8706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4228 -3.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -0.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 -0.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2483 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6068 2.6761 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
16 18 1 0 0 0 0
3 19 1 0 0 0 0
1 20 1 0 0 0 0
6 21 1 0 0 0 0
22 15 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 28 1 0 0 0 0
28 23 1 0 0 0 0
23 29 1 0 0 0 0
24 30 1 0 0 0 0
25 31 1 0 0 0 0
33 34 1 1 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 33 1 0 0 0 0
35 39 1 0 0 0 0
32 33 1 0 0 0 0
36 31 1 0 0 0 0
26 20 1 0 0 0 0
34 40 1 0 0 0 0
41 42 1 0 0 0 0
38 41 1 0 0 0 0
43 44 1 0 0 0 0
28 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 43 44
M SBL 2 1 48
M SMT 2 CH2OH
M SVB 2 48 -3.2483 1.909
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 46
M SMT 1 CH2OH
M SVB 1 46 -3.4368 -0.5039
S SKP 8
ID FL3FFCGS0005
KNApSAcK_ID C00004421
NAME 8-Hydroxyluteolin 7-allosyl-(1->2)-glucoside
CAS_RN 93252-28-9
FORMULA C27H30O17
EXACTMASS 626.148299534
AVERAGEMASS 626.5169000000001
SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c5)c(O)c(O3)c(c(O)5)C(=O)C=C3c(c4)ccc(O)c4O)OC([C@@H]2O)CO)OC([C@@H]1O)CO
M END
