Mol:FLIABANP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.4496 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 -0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -1.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -1.2112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 -1.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -1.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 1.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -1.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -2.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -1.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.6851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -1.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 2 0 0 0 0 14 18 1 0 0 0 0 19 1 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 2 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 3 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 OCH3 M SBV 1 33 -5.6150 3.7434 S SKP 8 ID FLIABANP0001 KNApSAcK_ID C00009518 NAME Scandinone;Nallanin CAS_RN 5233-97-6 FORMULA C26H26O5 EXACTMASS 418.178023942 AVERAGEMASS 418.48163999999997 SMILES C(c12)=CC(Oc(c(CC=C(C)C)c(c(C(=O)3)c(OC=C(c(c4)ccc(c4)O)3)2)OC)1)(C)C M END