Mol:LBF20406CV02
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 28 0 0 0 0 0 0 0 0999 V2000 6.6359 0.4497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3269 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -1.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 -0.5013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6359 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3758 -0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6848 0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4769 1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 3.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3669 3.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 4.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 4.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 5.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1679 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 -3.0757 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0954 -3.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -4.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 -4.6848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 2.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1359 -2.0891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6359 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 -3.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 -5.5984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3679 1.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 1 5 1 0 0 0 0 2 6 2 0 0 0 0 1 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 3 23 2 0 0 0 0 1 24 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 6 15 1 0 0 0 0 15 16 2 0 0 0 0 17 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 25 1 0 0 0 0 17 25 1 6 0 0 0 20 26 2 0 0 0 0 24 21 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 S SKP 5 ID LBF20406CV02 FORMULA C22H28O5 EXACTMASS 372.193674006 AVERAGEMASS 372.45472000000007 SMILES CC(=O)O[C@@](CC=CCCCCC)(C=2)C(C(C2)=O)=CC=C[C@H](O1)CCC(=O)1 M END