Mol:LBF21307HP01
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 29 0 0 1 0 0 0 0 0999 V2000 -2.5117 0.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 1.9377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6356 1.9300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5667 1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 2.2878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9238 0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3566 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4934 2.3032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 1.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 2.2540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 3.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 1.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 1.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 4 0 0 0 3 2 1 4 0 0 0 3 4 1 0 0 0 0 4 5 1 4 0 0 0 6 5 1 4 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 4 8 1 0 0 0 0 6 27 1 0 0 0 0 1 11 1 0 0 0 0 11 12 1 0 0 0 0 1 13 1 0 0 0 0 10 16 1 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 3 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 19 25 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 2 26 2 0 0 0 0 9 27 2 0 0 0 0 23 28 1 0 0 0 0 28 29 2 0 0 0 0 29 9 1 0 0 0 0 S SKP 5 ID LBF21307HP01 FORMULA C21H34O8 EXACTMASS 414.225368064 AVERAGEMASS 414.48986 SMILES C(CCC(OO)C=CC(OO)C(O1)CC(C=CC=CCCCC(OC)=O)O1)CC M END