Mol:FL3FFAGS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
43 47 0 0 0 0 0 0 0 0999 V2000
0.3171 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3171 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 0.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 0.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1214 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6703 1.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -0.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 0.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 1.1299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0320 1.9262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5723 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7682 -0.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1441 1.1772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9514 1.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9144 1.0155 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3987 0.3349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6562 0.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9398 0.6313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4604 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 0.8797 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-3.4909 0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1106 -0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 0.1561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 -2.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6512 -1.7919 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7983 -1.8343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5423 -1.0799 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0877 -0.5265 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8213 -0.5902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1002 -1.3464 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.2002 -2.3133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2782 -1.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7867 1.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 1.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8999 2.3085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8690 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.3448 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
15 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
6 39 1 0 0 0 0
26 40 1 0 0 0 0
40 41 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 42 43
M SBL 2 1 46
M SMT 2 CH2OH
M SVB 2 46 -2.6603 -0.115
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 CH2OH
M SVB 1 44 -2.5144 1.6872
S SKP 8
ID FL3FFAGS0011
KNApSAcK_ID C00004497
NAME 8-Hydroxyapigenin 7-sophoroside
CAS_RN -
FORMULA C27H30O16
EXACTMASS 610.153384912
AVERAGEMASS 610.5175
SMILES O[C@@H]([C@@H](O)1)[C@H](O[C@@H]([C@H]2O)[C@H](Oc(c3)c(c(O4)c(C(C=C4c(c5)ccc(O)c5)=O)c(O)3)O)OC([C@@H]2O)CO)OC([C@@H]1O)CO
M END
