Mol:FL5FFAGL0008
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
45 49 0 0 0 0 0 0 0 0999 V2000
-1.0685 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0685 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0441 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 -0.5645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1567 0.0779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6004 -1.3865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4241 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8571 1.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5122 -1.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5979 1.5278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7200 -0.9740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7330 0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7302 -0.5932 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.4294 -1.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0079 -0.9489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -1.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8907 -0.5932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3122 -0.7585 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
2.1715 -0.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3537 -0.2839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6080 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0941 0.3018 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7229 -0.1882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1884 0.0197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6727 0.0253 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0475 0.4001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 0.1533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
-4.6851 0.3535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0734 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8822 -0.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2342 0.9721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2076 0.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4898 1.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4450 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4236 -2.6323 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
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 15 1 0 0 0 0
20 8 1 0 0 0 0
4 3 1 0 0 0 0
1 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
24 25 1 1 0 0 0
26 25 1 1 0 0 0
26 27 1 0 0 0 0
27 22 1 0 0 0 0
22 28 1 0 0 0 0
27 29 1 0 0 0 0
26 30 1 0 0 0 0
23 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
33 39 1 0 0 0 0
34 21 1 0 0 0 0
6 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
25 44 1 0 0 0 0
44 45 1 0 0 0 0
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 44 45
M SBL 3 1 48
M SMT 3 CH2OH
M SVB 3 48 3.7993 -1.2716
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 -3.9135 0.9375
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 40 41
M SBL 1 1 44
M SMT 1 OCH3
M SVB 1 44 -0.2342 0.9721
S SKP 8
ID FL5FFAGL0008
KNApSAcK_ID C00005360
NAME Sexangularetin 3,7-diglucoside
CAS_RN 106009-64-7
FORMULA C28H32O17
EXACTMASS 640.163949598
AVERAGEMASS 640.54348
SMILES [C@@H](O1)([C@H](O)C(O)C(O)[C@@H]1OC(C(=O)4)=C(c(c5)ccc(c5)O)Oc(c43)c(c(cc3O)O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)OC)CO
M END
</pre>
