Mol:Shogaol
From Metabolomics.JP
ACD/Labs11200716292D 20 20 0 0 0 0 0 0 0 0 1 V2000 23.7137 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7137 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5618 -4.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5618 -7.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4101 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4101 -6.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5618 -8.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2583 -7.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8655 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0174 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1692 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4728 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6246 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7764 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9282 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0801 -4.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2319 -5.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1692 -3.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.4100 -9.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 7 4 1 0 0 0 0 6 4 1 0 0 0 0 8 6 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 19 2 0 0 0 0 7 20 1 0 0 0 0 S SKP 5 ID Shogaol FORMULA C17H24O3 EXACTMASS 276.172544634 AVERAGEMASS 276.37066 SMILES CCCCCC=CC(=O)CCc(c1)cc(OC)c(O)c1 M END
