Mol:FL1C3AGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 45 48 0 0 0 0 0 0 0 0999 V2000 0.7201 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1491 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -0.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7214 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 2.0976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8636 -1.6149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4100 2.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 0.4502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 0.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 0.9717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 0.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 0.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5964 0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 -0.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -0.7815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 1.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 2.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 2.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 2.4236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 -1.7527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 -1.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -1.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5861 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1736 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 -2.4426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4100 -1.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 13 17 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 1 0 0 0 21 20 1 1 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 18 1 0 0 0 0 23 24 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 3 28 1 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 29 21 1 0 0 0 0 31 24 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 39 1 0 0 0 0 42 45 1 0 0 0 0 27 35 1 0 0 0 0 S SKP 8 ID FL1C3AGS0004 KNApSAcK_ID C00014502 NAME 4,2',3',4'-Tetrahydroxychalcone 4'-O-(2''-O-p-coumaroyl-6''-O-acetyl)glucoside CAS_RN 597550-51-1 FORMULA C32H30O13 EXACTMASS 622.168641046 AVERAGEMASS 622.5728 SMILES c(c2)c(c(O)c(c(OC(O4)C(C(C(O)C4COC(C)=O)O)OC(C=Cc(c3)ccc(c3)O)=O)2)O)C(=O)C=Cc(c1)ccc(O)c1 M END