Mol:Ligustilide
From Metabolomics.JP
ACD/Labs12010713332D 14 15 0 0 0 0 0 0 0 0 1 V2000 26.0533 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0533 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9014 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9014 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7496 -5.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7496 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 -5.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2051 -4.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2050 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5088 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6606 -6.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8124 -7.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9642 -6.7383 0.0000 C 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 2 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 1 9 1 0 0 0 0 2 1 2 0 0 0 0 9 10 2 0 0 0 0 8 11 2 0 0 0 0 2 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 S SKP 5 ID Ligustilide FORMULA C12H14O2 EXACTMASS 190.09937969199999 AVERAGEMASS 190.23836 SMILES CCCC=c(o1)c(C2)c(C=CC2)c(=O)1 M END