Mol:FL5FGANI0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -0.8045 -1.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4444 -1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7159 -1.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 -2.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -2.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 -2.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2505 -3.3126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 -3.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -2.6744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 -2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -3.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 -4.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -4.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 -4.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7855 -4.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 -3.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3556 -1.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5332 -0.4579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2037 -1.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 -0.9281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 -0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3781 0.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 0.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -0.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 -4.2189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 -5.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 -5.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5356 -6.1389 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 1 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 8 29 1 0 0 0 0 29 30 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 32 M SBL 3 1 33 M SMT 3 OCH3 M SVB 3 33 2.7178 1.1426 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 29 30 M SBL 2 1 31 M SMT 2 OCH3 M SVB 2 31 0.6598 -1.009 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 -2.4787 -0.7113 S SKP 8 ID FL5FGANI0002 KNApSAcK_ID C00004934 NAME 5,7,8-Trihydroxy-3,6,4'-trimethoxy-flavone 8-isovalerate CAS_RN 142609-03-8 FORMULA C23H24O9 EXACTMASS 444.14203236599997 AVERAGEMASS 444.43126 SMILES O(C)c(c3)ccc(c3)C(O2)=C(OC)C(=O)c(c21)c(O)c(c(c1OC(CC(C)C)=O)O)OC M END