Mol:FL5FECGL0004
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
46 50 0 0 0 0 0 0 0 0999 V2000
0.0844 -4.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -4.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9366 -3.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 -3.4037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -3.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3286 -4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -2.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 -2.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 -3.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2367 -2.7131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 -1.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4909 -1.3124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 -0.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 -0.9246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7804 -1.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1353 -5.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5688 -3.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8383 -0.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3352 -0.3195 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
1.0220 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6243 -0.6899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -0.8620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5436 -0.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9412 -0.4916 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.7933 -0.3195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 -0.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2216 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7508 -0.6193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1230 0.0316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7468 0.6302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1135 0.4456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5222 0.4911 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9138 0.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 0.1937 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.7856 -0.0853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1945 1.1238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8144 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -0.1600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -1.5898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4249 -1.6535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6255 -5.2138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1559 -5.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 -0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9295 -1.5343 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
20 15 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 1 0 0 0
23 24 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
24 30 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 40 1 0 0 0 0
40 30 1 0 0 0 0
22 41 1 0 0 0 0
41 8 1 0 0 0 0
16 42 1 0 0 0 0
2 43 1 0 0 0 0
43 44 1 0 0 0 0
36 45 1 0 0 0 0
45 46 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 45 46
M SBL 2 1 49
M SMT 2 CH2OH
M SVB 2 49 1.3577 -1.0785
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 43 44
M SBL 1 1 47
M SMT 1 OCH3
M SVB 1 47 -3.2216 0.1615
S SKP 8
ID FL5FECGL0004
KNApSAcK_ID C00005646
NAME Patuletin 3-gentiobioside
CAS_RN 101021-28-7
FORMULA C28H32O18
EXACTMASS 656.1588642199999
AVERAGEMASS 656.54288
SMILES O([C@@H](OC(=C4c(c5)cc(c(O)c5)O)C(=O)c(c(O)3)c(O4)cc(O)c3OC)1)[C@H](CO[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@@H]2O)[C@@H](C(C(O)1)O)O
M END
</pre>
