Mol:FL1DA9NR0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
24 26 0 0 0 0 0 0 0 0999 V2000
-0.9991 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5343 -0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3213 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -0.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 0.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 -0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3948 0.7714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 0.8379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 0.7185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1747 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9418 -0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4186 -0.3679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 0.2350 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
3 7 1 0 0 0 0
4 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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 16 2 0 0 0 0
16 11 1 0 0 0 0
8 17 2 0 0 0 0
5 18 1 0 0 0 0
1 19 1 0 0 0 0
19 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
23 2 1 0 0 0 0
21 24 1 0 0 0 0
S SKP 8
ID FL1DA9NR0003
KNApSAcK_ID C00008004
NAME 1-(2,5-dihydro-6,8-dihydroxy-3-methyl-1-benzoxepin-7-yl)-3-phenyl-1-propanone
CAS_RN 70056-37-0
FORMULA C20H20O4
EXACTMASS 324.136159128
AVERAGEMASS 324.37039999999996
SMILES CC(C3)=CCc(c(O3)1)c(c(C(=O)CCc(c2)cccc2)c(O)c1)O
M END
