Mol:FLIE1ANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 28 0 0 0 0 0 0 0 0999 V2000
-0.9749 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0260 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4745 1.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 0.1723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 1.0391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5264 1.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4161 1.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6466 -0.3930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2213 -0.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 0.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5609 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 -0.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3707 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0310 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4753 -1.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 0.1724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -0.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9752 -1.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8929 1.5391 0.0000 O 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 2 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
1 11 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 8 1 0 0 0 0
13 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 14 1 0 0 0 0
19 16 1 0 0 0 0
2 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
9 25 2 0 0 0 0
S SKP 8
ID FLIE1ANI0001
KNApSAcK_ID C00002566
NAME Psoralidin;3,9-Dihydroxy-2-prenylcoumestan
CAS_RN 18642-23-4
FORMULA C20H16O5
EXACTMASS 336.099773622
AVERAGEMASS 336.33804000000003
SMILES c(c42)(c1OC(c2c(c3)c(o4)cc(O)c3)=O)cc(c(O)c1)CC=C(C)C
M END
