Mol:FL5FABGL0001
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
33 36 0 0 0 0 0 0 0 0999 V2000
0.0658 -4.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9182 -4.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 -3.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 -3.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3470 -4.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7250 -3.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -2.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3206 -2.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -3.2904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2181 -2.9803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7333 -2.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5094 -1.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9302 -1.0781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5749 -1.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7989 -1.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3780 -2.3086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -5.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -4.0515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7414 -1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 -0.4910 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.8045 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5500 -0.9494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -1.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6877 -0.4910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9422 -0.7040 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.4651 -0.6858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2827 -0.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9957 -0.6905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7135 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -2.5049 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
1 18 1 0 0 0 0
3 19 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 21 1 0 0 0 0
21 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
22 20 1 0 0 0 0
20 8 1 0 0 0 0
24 23 1 1 0 0 0
15 30 1 0 0 0 0
30 31 1 0 0 0 0
24 32 1 0 0 0 0
32 33 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 32 33
M SBL 2 1 35
M SMT 2 CH2OH
M SVB 2 35 3.1459 -1.5134
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 30 31
M SBL 1 1 33
M SMT 1 OCH3
M SVB 1 33 1.7555 1.5133
S SKP 8
ID FL5FABGL0001
KNApSAcK_ID C00005287
NAME Kaempferide 3-glucoside
CAS_RN 70324-47-9
FORMULA C22H22O11
EXACTMASS 462.116211546
AVERAGEMASS 462.40348000000006
SMILES O(C)c(c4)ccc(c4)C(O2)=C(C(=O)c(c3O)c2cc(c3)O)O[C@H](O1)C(O)C([C@H]([C@@H](CO)1)O)O
M END
</pre>
