Mol:Atractylenolide III
From Metabolomics.JP
ACD/Labs12010716542D 19 21 0 0 1 0 0 0 0 0 1 V2000 26.0052 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0052 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8533 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8533 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7015 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7015 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3089 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3089 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1570 -4.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1570 -6.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6126 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6126 -6.0812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4607 -4.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8533 -8.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0052 -7.4112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 26.0052 -3.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3089 -3.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5531 -7.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7644 -4.0862 0.0000 O 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 1 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 1 0 0 0 0 2 10 1 0 0 0 0 2 1 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 2 0 0 0 0 2 15 1 6 0 0 0 1 16 1 1 0 0 0 7 17 1 1 0 0 0 8 12 2 0 0 0 0 12 18 1 0 0 0 0 11 19 2 0 0 0 0 S SKP 5 ID Atractylenolide III FORMULA C15H20O3 EXACTMASS 248.141244506 AVERAGEMASS 248.3175 SMILES O=C(O1)C(C)=C(C2)C(O)1CC(C)(C3)C([H])(C(=C)CC3)2 M END
