Mol:FL3FACGS0057
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
0.8540 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7562 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 0.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6583 0.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 0.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 1.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 1.3289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 -0.7633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.6720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5689 2.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5837 0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0681 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 0.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6091 0.4438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1297 0.9646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8882 0.6922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1602 0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8719 0.1082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9001 -0.2781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6207 -1.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 -1.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5731 -1.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 -0.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 -1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1476 -2.1137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7324 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -0.7351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 -0.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 -0.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0198 0.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -2.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1837 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4693 1.0871 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
18 1 1 0 0 0 0
3 19 1 0 0 0 0
15 20 1 0 0 0 0
16 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
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
34 38 1 0 0 0 0
31 32 1 0 0 0 0
35 30 1 0 0 0 0
25 18 1 0 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
33 44 1 0 0 0 0
27 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 45 46
M SBL 1 1 49
M SMT 1 ^CH2OH
M SBV 1 49 -5.9507 7.0478
S SKP 8
ID FL3FACGS0057
KNApSAcK_ID C00004318
NAME Luteolin 7-(6'''-acetylallosyl-(1->2)-glucoside)
CAS_RN 135649-96-6
FORMULA C29H32O17
EXACTMASS 652.163949598
AVERAGEMASS 652.55418
SMILES O(CC(O1)C(C(C(C1OC(C5O)C(OC(C5O)CO)Oc(c2)cc(O3)c(C(C=C(c(c4)ccc(O)c4O)3)=O)c2O)O)O)O)C(C)=O
M END
