Mol:FLIHALNI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4496 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7756 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2193 1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 -0.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -0.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1155 -0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0057 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3317 1.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9265 1.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -0.8712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 -0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -0.4145 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 2 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 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 2 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 1 22 1 0 0 0 0 9 23 2 0 0 0 0 16 24 1 0 0 0 0 14 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 28 M SMT 1 OCH3 M SBV 1 28 -6.3988 4.6328 S SKP 8 ID FLIHALNI0002 KNApSAcK_ID C00010040 NAME Glycycoumarin CAS_RN 94805-82-0 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES C(=C(c(c3)c(O)cc(O)c3)2)c(c1OC(=O)2)c(c(CC=C(C)C)c(O)c1)OC M END