Mol:FLIAAANP0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
25 28 0 0 0 0 0 0 0 0999 V2000
-1.7296 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7296 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0517 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2412 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0607 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8354 -1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7294 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8354 0.8591 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 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
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
1 2 1 0 0 0 0
7 17 2 0 0 0 0
1 18 1 0 0 0 0
14 19 1 0 0 0 0
3 20 1 0 0 0 0
6 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 18 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
S SKP 8
ID FLIAAANP0008
KNApSAcK_ID C00009908
NAME Crotalarin
CAS_RN 109517-68-2
FORMULA C20H18O5
EXACTMASS 338.115423686
AVERAGEMASS 338.35392
SMILES c(c14)(OC=C(C4=O)c(c3)ccc(O)c3)c(C2)c(OC(C2)(C)C)cc1O
M END
