Mol:FL3FFAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
0.8708 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 1.1777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.3964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 1.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 -0.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 0.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 1.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 1.2172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 1.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 1.2410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 0.7715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 0.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -0.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -1.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -0.6978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 -1.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 -2.0035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -1.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 -0.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 0.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 0.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 1.3635 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 3 1 0 0 0 0
19 15 1 0 0 0 0
20 1 1 0 0 0 0
6 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
25 20 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
36 39 1 0 0 0 0
34 30 1 0 0 0 0
33 40 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 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 -6.9239 6.6229
S SKP 8
ID FL3FFAGS0005
KNApSAcK_ID C00004249
NAME Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-glucoside)
CAS_RN 80666-75-7
FORMULA C29H32O17
EXACTMASS 652.163949598
AVERAGEMASS 652.55418
SMILES c(c(O)1)(C(=O)4)c(OC(c(c5)ccc(c5)O)=C4)c(c(OC(O3)C(C(C(C3CO)O)O)OC(C(O)2)OC(COC(C)=O)C(C2O)O)c1)O
M END
