Mol:FL3F1ACS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -1.9630 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -0.8911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2622 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 -2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -1.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.8913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 0.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 -0.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5191 0.0907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5191 -0.8913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 1.7933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7669 1.3345 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5099 0.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5031 0.0364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0397 0.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 1.0776 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6713 2.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 0.2954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 1.9928 0.0000 O 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 15 18 1 0 0 0 0 1 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 6 23 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 CH2OH M SVB 1 32 -0.8179 1.1034 S SKP 8 ID FL3F1ACS0001 KNApSAcK_ID C00006083 NAME Bayin;8-beta-D-Glucopyranosyl-4',7-dihydroxyflavone CAS_RN 3681-96-7 FORMULA C21H20O9 EXACTMASS 416.11073223799997 AVERAGEMASS 416.37809999999996 SMILES c(c4)(c(c(c(c4)3)OC(=CC(=O)3)c(c2)ccc(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O M END