Mol:FL4DFANS0003
From Metabolomics.JP
<pre>
Copyright: ARM project http://www.metabolome.jp/
26 28 0 0 0 0 0 0 0 0999 V2000
-1.8109 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 -0.2776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 0.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -0.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2726 -0.2776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2726 0.3239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2483 0.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2483 -1.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 -1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3177 0.6164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7157 -0.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 0.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9097 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3810 1.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8523 1.2338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 -1.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4183 2.3266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 1 1 0 0 0 0
3 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 4 1 0 0 0 0
7 11 2 0 0 0 0
2 12 1 0 0 0 0
6 13 1 0 0 0 0
8 14 1 1 0 0 0
9 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 15 1 0 0 0 0
18 21 1 0 0 0 0
14 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
5 25 1 0 0 0 0
25 26 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 -0.623 0.8583
S SKP 8
ID FL4DFANS0003
KNApSAcK_ID C00008741
NAME 3,5,7,4'-Tetrahydroxy-8-methoxyflavanone 3-acetate
CAS_RN 111514-44-4
FORMULA C18H16O8
EXACTMASS 360.08451748799996
AVERAGEMASS 360.31484
SMILES c(c1OC)(O)cc(c(C2=O)c(O[C@H](c(c3)ccc(O)c3)[C@H]2OC(C)=O)1)O
M END
</pre>
