Mol:FLIAAANP0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 28 0 0 0 0 0 0 0 0999 V2000 -1.7296 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 -0.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 0.2129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 0.5341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0517 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6464 -0.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 0.5340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -1.3927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 1.1762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7294 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 1.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 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 5 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 11 2 0 0 0 0 1 2 1 0 0 0 0 7 17 2 0 0 0 0 1 18 1 0 0 0 0 14 19 1 0 0 0 0 3 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 S SKP 8 ID FLIAAANP0008 KNApSAcK_ID C00009908 NAME Crotalarin CAS_RN 109517-68-2 FORMULA C20H18O5 EXACTMASS 338.115423686 AVERAGEMASS 338.35392 SMILES c(c14)(OC=C(C4=O)c(c3)ccc(O)c3)c(C2)c(OC(C2)(C)C)cc1O M END