Mol:FL2FACNI0020
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -5.0069 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3031 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -1.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1911 -0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 0.2113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 -2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 -0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7658 1.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4878 1.0448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 -2.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6776 1.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 0.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -0.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4166 0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7102 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 -1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 2.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -0.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 4 1 0 9 11 1 0 7 12 2 0 11 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 2 18 1 0 15 19 1 0 6 20 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 14 21 1 0 16 31 1 0 28 32 1 0 S SKP 7 ID FL2FACNI0020 NAME Propolin B CAS_RN 529510-23-4 FORMULA C25H30O7 EXACTMASS 442.199153314 AVERAGEMASS SMILES AVERAGEMASS 442.50149999999996 SMILES CC(CCCC(C)(C)O)=CCc(c1)c(O)c(O)cc1C(C2)Oc(c3)c(c(O)cc(O)3)C(=O)2 M END