Mol:FLICALNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.7681 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 0.8148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 -0.0520 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
0.2337 0.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 0.8148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.0728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2706 -1.1441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 -0.6679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 1.1446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 2.0106 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
14 17 1 0 0 0 0
12 18 1 0 0 0 0
3 19 1 0 0 0 0
19 20 1 0 0 0 0
1 21 1 0 0 0 0
21 22 1 0 0 0 0
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 23
M SMT 2 OCH3
M SVB 2 23 -2.1253 1.1446
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 19 20
M SBL 1 1 21
M SMT 1 OCH3
M SVB 1 21 -1.732 -0.4853
S SKP 8
ID FLICALNS0001
KNApSAcK_ID C00002544
NAME Lotisoflavan;2',4'-Dihydroxy-5,7-dimethoxyisoflavan
CAS_RN 77370-02-6
FORMULA C17H18O5
EXACTMASS 302.115423686
AVERAGEMASS 302.32182
SMILES COc(c1)cc(O3)c(CC(C3)c(c2)c(O)cc(O)c2)c(OC)1
M END
