Mol:FL3FAINI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -2.1416 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.9267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 0.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6975 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 1.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2046 1.1457 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 7 11 2 0 0 0 0 9 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 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 20 15 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 22 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 1.4901 1.5582 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 SVB 1 28 1.9832 -0.2063 S SKP 8 ID FL3FAINI0001 KNApSAcK_ID C00004040 NAME Baohuosu CAS_RN 119730-90-4 FORMULA C22H22O7 EXACTMASS 398.136553058 AVERAGEMASS 398.40588 SMILES c(c3)(cc(c(c(OC)3)O)OC)C(=C2)Oc(c(C(=O)2)1)c(CC=C(C)C)c(cc1O)O M END