Mol:FLIBBCNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 30 0 0 0 0 0 0 0 0999 V2000 -2.2871 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1745 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 0.8574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 1.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 -0.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8432 1.8208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -0.1092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.4936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -1.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1672 0.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -0.0368 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 1 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 1 17 1 0 0 0 0 7 18 2 0 0 0 0 14 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 15 22 1 0 0 0 0 21 23 1 0 0 0 0 23 19 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 3 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 29 M SMT 1 OCH3 M SBV 1 29 -5.8750 5.3198 S SKP 8 ID FLIBBCNP0001 KNApSAcK_ID C00009964 NAME Glycyrrhisoflavanone CAS_RN 116709-69-4 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES COc(c4)c(c(cc(O)4)1)C(C(c(c2)cc(C=3)c(OC(C3)(C)C)c(O)2)CO1)=O M END