Mol:FLII1LNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 28 0 0 0 0 0 0 0 0999 V2000
-2.5795 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5795 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 0.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0232 1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3543 0.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9106 1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 -0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 -0.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 -0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3913 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7966 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 -0.6554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 1.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 -0.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -0.6557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 0.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 0.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5809 -1.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 1.8499 0.0000 C 0 0 0 0 0 0 0 0 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 2 0 0 0 0
9 5 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 10 2 0 0 0 0
7 16 1 0 0 0 0
1 2 1 0 0 0 0
17 1 1 0 0 0 0
11 16 1 0 0 0 0
13 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 14 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 27
M SMT 1 OCH3
M SVB 1 27 1.0937 0.9586
S SKP 8
ID FLII1LNP0001
KNApSAcK_ID C00009808
NAME Neoraufurane
CAS_RN 53734-76-2
FORMULA C20H18O5
EXACTMASS 338.115423686
AVERAGEMASS 338.35392
SMILES COc(c43)c(c1cc(OC(C=C4)(C)C)3)cc(c(c2)c(O)cc(O)c2)o1
M END
