Mol:BMMCACCHp014
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/
16 16 0 0 1 0 0 0 0 0999 V2000
3.7321 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 0.1160 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0
5.5981 0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0981 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5981 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2321 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4641 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5981 0.1160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 1.6160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 5 2 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 1 1 0 0 0 0
1 6 1 0 0 0 0
6 5 1 0 0 0 0
5 13 1 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 14 2 0 0 0 0
9 10 1 0 0 0 0
6 15 1 4 0 0 0
3 16 2 0 0 0 0
S SKP 7
ID BMMCACCHp014
NAME 4-Hydroxy-3,5,5-trimethyl-4- [(E) -3-oxobut-1-enyl] cyclohex-2-en-1-one
CAS_RN 15764-81-5
FORMULA C13H18O3
EXACTMASS 222.1255
AVERAGEMASS 222.2802
SMILES CC(=O)C=CC(O)(C(C)=1)C(C)(C)CC(=O)C1
KEGG http://www.genome.jp/dbget-bin/www_bget?compound+C04223
M END
