Mol:Costunolide
From Metabolomics.JP
ACD/Labs12010716542D 19 20 0 0 1 0 0 0 0 0 1 V2000 26.1654 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1654 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0135 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0135 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8617 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8617 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4691 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4691 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3172 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7728 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7728 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6209 -4.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0135 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1654 -3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4691 -3.4212 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 31.7133 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9246 -4.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8133 -7.3659 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 2 0 0 0 0 6 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 7 13 1 0 0 0 0 8 7 1 0 0 0 0 4 14 1 0 0 0 0 1 15 1 0 0 0 0 7 16 1 6 0 0 0 8 12 1 0 0 0 0 12 17 2 0 0 0 0 11 18 2 0 0 0 0 8 19 1 1 0 0 0 S SKP 5 ID Costunolide FORMULA C15H20O2 EXACTMASS 232.14632988399998 AVERAGEMASS 232.3181 SMILES CC(=C2)CCC([H])(C(=C)1)C([H])(C=C(C)CC2)OC(=O)1 M END
