Mol:FL1C1ANI0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 26 0 0 0 0 0 0 0 0999 V2000 1.1809 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 -0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 -1.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -1.2818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6322 -1.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1931 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 0.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -1.9054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.6472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 1.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8498 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 0.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1558 1.1747 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 17 5 1 0 0 0 0 18 16 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 25 M SMT 1 OCH3 M SVB 1 25 -2.6557 0.3087 S SKP 8 ID FL1C1ANI0009 KNApSAcK_ID C00007070 NAME Bavachalcone CAS_RN 20784-60-5 FORMULA C21H22O4 EXACTMASS 338.151809192 AVERAGEMASS 338.39698 SMILES Oc(c2)ccc(c2)C=CC(=O)c(c1)c(cc(OC)c1CC=C(C)C)O M END