Mol:FL1DQUNM0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
22 23 0 0 0 0 0 0 0 0999 V2000
-1.5558 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5558 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -0.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6263 0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 0.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 -0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -0.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2278 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1619 -1.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9380 0.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8122 0.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4303 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -1.0618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 1 1 0 0 0 0
5 7 2 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
2 18 1 0 0 0 0
1 19 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
3 22 2 0 0 0 0
S SKP 8
ID FL1DQUNM0001
KNApSAcK_ID C00007979
NAME 2,2,4-Trimethyl-6-(1-oxo-3-phenylpropyl)-1,3,5-cyclohexanetrione
CAS_RN 34328-57-9
FORMULA C18H20O4
EXACTMASS 300.136159128
AVERAGEMASS 300.349
SMILES C(C(C2=O)C(C(C(C2C)=O)(C)C)=O)(=O)CCc(c1)cccc1
M END
