Mol:FL1CHYNI0006
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -1.8952 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 0.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2263 -0.4916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 -0.6309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 0.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -0.6309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 1.1789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2265 1.2943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2524 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 2.4580 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 11 2 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 10 1 0 0 0 0 7 16 2 0 0 0 0 9 17 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 12 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 13 1 0 0 0 0 5 26 1 0 0 0 0 26 27 1 0 0 0 0 1 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 -2.2524 1.592 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 -0.2265 1.2943 S SKP 8 ID FL1CHYNI0006 KNApSAcK_ID C00007013 NAME Pongagallone B CAS_RN 107585-62-6 FORMULA C23H24O6 EXACTMASS 396.1572885 AVERAGEMASS 396.43306 SMILES c(c(C(C=C(O)c(c3)cc(O2)c(c3)OC2)=O)1)(OC)cc(OC)c(CC=C(C)C)c1 M END