Mol:FL3FFAGS0012
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
44 48 0 0 0 0 0 0 0 0999 V2000
-0.0401 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4848 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6748 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2150 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 1.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 1.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7560 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0135 0.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2970 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8176 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 0.8797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.8481 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -2.7755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0085 -1.7918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1556 -1.8344 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8995 -1.0800 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4449 -0.5264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1785 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4574 -1.3463 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-0.0790 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0116 -2.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2570 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5941 1.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3086 1.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2262 -0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1467 -1.3447 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 1 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 1 0 0 0
23 22 1 1 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 20 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
30 31 1 1 0 0 0
31 32 1 1 0 0 0
33 32 1 1 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 30 1 0 0 0 0
32 36 1 0 0 0 0
29 30 1 0 0 0 0
33 28 1 0 0 0 0
23 19 1 0 0 0 0
6 37 1 0 0 0 0
31 38 1 0 0 0 0
25 39 1 0 0 0 0
39 40 1 0 0 0 0
15 41 1 0 0 0 0
41 42 1 0 0 0 0
35 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 -3.0175 -0.115
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 -2.8716 1.6872
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 3.5941 1.9261
S SKP 8
ID FL3FFAGS0012
KNApSAcK_ID C00004499
NAME Isoscutellarein 4'-methyl ether 7-allosyl-(1->2)-glucoside
CAS_RN 143061-76-1
FORMULA C28H32O16
EXACTMASS 624.1690349759999
AVERAGEMASS 624.54408
SMILES O[C@@H](C5CO)[C@@H]([C@@H]([C@@H](O5)O[C@@H]([C@H]1O)[C@H](Oc(c4O)cc(O)c(c42)C(=O)C=C(c(c3)ccc(OC)c3)O2)OC(CO)[C@@H]1O)O)O
M END
