Mol:FLIA2ANS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 24 0 0 0 0 0 0 0 0999 V2000
-1.7681 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7681 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 1.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 0.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 0.8662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 1.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 1.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2667 -0.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 -0.8043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1980 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.5365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 0.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4678 0.5828 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 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
1 11 1 0 0 0 0
7 12 2 0 0 0 0
8 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 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 13 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
2 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 -2.4825 0.4121
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 1.7681 -0.7426
S SKP 8
ID FLIA2ANS0001
KNApSAcK_ID C00002507
NAME Afrormosin;Afromosin;Castanin
CAS_RN 550-79-8
FORMULA C17H14O5
EXACTMASS 298.084123558
AVERAGEMASS 298.29006
SMILES COc(c3)ccc(c3)C(=C2)C(=O)c(c1)c(O2)cc(O)c(OC)1
M END
