Mol:FLIA1AGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -1.0860 0.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 0.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5827 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 -0.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 0.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -0.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -1.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 -1.9900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 0.2229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8318 -0.2671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2973 -0.0592 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7815 -0.0537 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1563 0.3212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 0.0744 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7939 0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 -0.7283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.5734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 1.4082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 2.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 1.8760 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 16 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 25 29 1 0 0 0 0 1 23 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 S SKP 8 ID FLIA1AGS0003 KNApSAcK_ID C00010078 NAME Daidzein 6''-O-acetate;6''-O-Acetyldaidzin CAS_RN 71385-83-6 FORMULA C23H22O10 EXACTMASS 458.121296924 AVERAGEMASS 458.41478000000006 SMILES O[C@@H]([C@H]1O)[C@H](Oc(c4)ccc(c43)C(=O)C(=CO3)c(c2)ccc(c2)O)OC(COC(C)=O)[C@@H]1O M END