Mol:FLIHALNI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.0045 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -0.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 0.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -1.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.4587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5606 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 0.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 0.2275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -1.8319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0043 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 1.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 1.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -0.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1701 -1.3752 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 1 17 1 0 0 0 0 9 18 2 0 0 0 0 16 19 1 0 0 0 0 14 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 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 -6.9537 3.6721 S SKP 8 ID FLIHALNI0003 KNApSAcK_ID C00010043 NAME Licoarylcoumarin CAS_RN 125709-31-1 FORMULA C21H20O6 EXACTMASS 368.125988372 AVERAGEMASS 368.37989999999996 SMILES COc(c3)c(C=1)c(c(c(O)3)C(C)(C)C=C)OC(=O)C1c(c2)c(O)cc(O)c2 M END