Mol:FL3FADGS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
0.2415 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1436 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 1.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.3955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0458 0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5947 1.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7664 -0.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 1.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9564 1.9729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4967 1.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6926 -0.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4161 1.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2086 1.1762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 0.6910 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4537 0.0103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7112 0.2991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9947 0.3068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5154 0.8276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2738 0.5552 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.5458 0.3581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -0.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 -0.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7620 -3.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7061 -2.1163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8533 -2.1588 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5973 -1.4044 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1427 -0.8509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8762 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 -1.6708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.3226 -2.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -1.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6924 -1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5143 -1.5386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1862 2.5181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 3.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8829 1.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9548 1.9839 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
19 15 1 0 0 0 0
1 20 1 0 0 0 0
21 22 1 1 0 0 0
22 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
23 29 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
32 37 1 0 0 0 0
33 38 1 0 0 0 0
30 31 1 0 0 0 0
34 29 1 0 0 0 0
24 20 1 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
16 41 1 0 0 0 0
41 42 1 0 0 0 0
26 43 1 0 0 0 0
43 44 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 43 44
M SBL 3 1 47
M SMT 3 CH2OH
M SVB 3 47 -2.5694 1.3626
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 39 40
M SBL 2 1 43
M SMT 2 CH2OH
M SVB 2 43 -2.8943 -0.8888
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 41 42
M SBL 1 1 45
M SMT 1 OCH3
M SVB 1 45 3.1862 2.5181
S SKP 8
ID FL3FADGS0011
KNApSAcK_ID C00004345
NAME Luteolin 3'-methyl ether 7-allosyl-(1->2)-glucoside
CAS_RN 84323-22-8
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES c(c1)c(C(O5)=CC(=O)c(c54)c(cc(c4)O[C@H](O3)[C@H]([C@H]([C@H](C3CO)O)O)O[C@@H]([C@H]2O)OC([C@@H]([C@@H]2O)O)CO)O)cc(c1O)OC
M END
