Mol:FLIB1CNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
21 23 0 0 0 0 0 0 0 0999 V2000
-2.1830 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1830 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 0.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 1.5005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 0.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0422 0.5369 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.0422 1.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -0.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7879 0.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 0.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -0.4264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1931 -1.5005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6539 -0.9709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 -1.4709 0.0000 C 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 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 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 11 2 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
13 19 1 0 0 0 0
14 20 1 0 0 0 0
20 21 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 20 21
M SBL 1 1 22
M SMT 1 OCH3
M SVB 1 22 2.0248 -0.6772
S SKP 8
ID FLIB1CNS0001
KNApSAcK_ID C00009536
NAME 3'-Hydroxydihydroformononetin
CAS_RN 67492-31-3
FORMULA C16H14O5
EXACTMASS 286.084123558
AVERAGEMASS 286.27936
SMILES COc(c3)c(O)cc(c3)C(C1)C(=O)c(c2)c(cc(O)c2)O1
M END
