Mol:FLIA1AGS0011
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.1993 0.5696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -0.7504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -0.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 0.5815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 -0.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0462 -1.4159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -1.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -0.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 -0.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 0.3658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9569 -0.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4584 0.1026 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9387 0.0969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3269 0.4575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 0.2746 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2105 0.1227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -0.1175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -0.3769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8362 0.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 1.2516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 1.7482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 2.0056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1679 -1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0339 -2.3870 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 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 24 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 16 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 3.496 -1.5931 S SKP 8 ID FLIA1AGS0011 KNApSAcK_ID C00010156 NAME Formononetin 7-O-(6''-acetylglcoside) CAS_RN 120727-10-8 FORMULA C24H24O10 EXACTMASS 472.136946988 AVERAGEMASS 472.44136000000003 SMILES C(O1)([C@H](O)[C@@H]([C@H](O)[C@@H]1Oc(c4)ccc(c42)C(=O)C(c(c3)ccc(OC)c3)=CO2)O)COC(C)=O M END