Mol:FL3FFAGS0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
47 51 0 0 0 0 0 0 0 0999 V2000
0.5012 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5012 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 1.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3055 0.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 1.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8544 -0.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 0.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 1.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6758 1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2161 1.9925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 1.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 -0.2517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 1.2358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9523 1.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9984 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 0.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7403 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5444 1.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2866 0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3148 -0.1893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0354 -1.5084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2459 -0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 -1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9878 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7919 -0.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5504 -1.0546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3554 -1.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5623 -2.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -0.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8990 -0.6183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 -0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5388 0.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 1.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 1.1759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3738 2.0249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0882 1.6124 0.0000 C 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 1 1 0 0 0 0
6 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 19 1 0 0 0 0
36 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
26 44 1 0 0 0 0
44 45 1 0 0 0 0
15 46 1 0 0 0 0
46 47 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 44 45
M SBL 1 1 48
M SMT 1 ^CH2OH
M SBV 1 48 -7.2935 6.6415
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 46 47
M SBL 2 1 50
M SMT 2 OCH3
M SBV 2 50 -6.3000 6.1320
S SKP 8
ID FL3FFAGS0008
KNApSAcK_ID C00004252
NAME Isoscutellarein 4'-methyl ether 7-(6'''-acetylallosyl)(1->2)-glucoside
CAS_RN -
FORMULA C30H34O17
EXACTMASS 666.179599662
AVERAGEMASS 666.58076
SMILES O(c(c1)ccc(C(O5)=CC(c(c52)c(O)cc(OC(C3OC(O4)C(O)C(C(C4COC(C)=O)O)O)OC(CO)C(O)C3O)c2O)=O)c1)C
M END
