Mol:FL3FFAGS0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
49 53 0 0 0 0 0 0 0 0999 V2000
0.8708 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7729 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 -0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 0.7876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2240 -0.6602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 0.5221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 0.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5857 1.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 1.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 -0.6604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 1.6134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 0.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 1.3834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4638 0.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2057 0.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7683 0.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0403 0.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7520 -0.0054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7802 -0.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 1.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3094 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7938 -1.9051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 -1.6163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 -1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6139 -1.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8859 -1.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6629 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9646 -0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -2.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8947 -0.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0403 0.1467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7796 -0.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1189 1.6514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 1.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2671 1.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7179 2.3936 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
27 31 1 0 0 0 0
25 20 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
32 38 1 0 0 0 0
33 39 1 0 0 0 0
37 40 1 0 0 0 0
35 30 1 0 0 0 0
34 41 1 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
31 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 2 0 0 0 0
S SKP 8
ID FL3FFAGS0006
KNApSAcK_ID C00004250
NAME Isoscutellarein 7-(6'''-acetylallosyl-(1->2)-6''-acetylglucoside)
CAS_RN 108706-08-7
FORMULA C31H34O18
EXACTMASS 694.174514284
AVERAGEMASS 694.59086
SMILES C(C2Oc(c3)c(c(O4)c(C(C=C4c(c5)ccc(c5)O)=O)c3O)O)(C(C(O)C(O2)COC(C)=O)O)OC(C1O)OC(COC(C)=O)C(C1O)O
M END
