Mol:FL1AACNI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
31 33 0 0 0 0 0 0 0 0999 V2000
-0.4692 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5077 -0.9987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -1.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4534 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 -0.2139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -0.0994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8951 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7790 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 -1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9801 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6798 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 -0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5796 -0.6989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2453 -1.7226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9796 0.3404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.8979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5796 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 0.8596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 1.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0793 1.8979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1800 1.3788 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
1 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 2 1 0 0 0 0
4 10 1 0 0 0 0
8 11 2 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 17 2 0 0 0 0
17 12 1 0 0 0 0
15 18 1 0 0 0 0
7 19 2 0 0 0 0
16 20 1 0 0 0 0
6 21 1 0 0 0 0
5 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
17 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
S SKP 8
ID FL1AACNI0001
KNApSAcK_ID C00008033
NAME Antiarone A
CAS_RN 128883-66-9
FORMULA C25H26O6
EXACTMASS 422.172938564
AVERAGEMASS 422.47033999999996
SMILES c(c31)c(O)c(CC=C(C)C)c(O)c(c(c(o3)=Cc(c2)c(CC=C(C)C)c(c(O)c2)O)=O)1
M END
