Mol:FL1CE9NI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 28 0 0 0 0 0 0 0 0999 V2000 2.5674 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 -0.7978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1934 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9119 0.1766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -0.1425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 -0.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 1.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4646 -0.1425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -0.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -1.1245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -0.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -1.1338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 1.1338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 0.7213 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 12 2 0 0 0 0 12 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 10 1 0 0 0 0 16 17 1 0 0 0 0 14 18 1 0 0 0 0 19 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 12 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 27 M SMT 1 OCH3 M SBV 1 27 -4.4661 4.5492 S SKP 8 ID FL1CE9NI0003 KNApSAcK_ID C00007107 NAME 2',4'-Dihydroxy-3'-isovaleryloxy-6'-methoxychalcone CAS_RN 116988-12-6 FORMULA C21H22O6 EXACTMASS 370.141638436 AVERAGEMASS 370.39578 SMILES COc(c2)c(c(c(OC(=O)CC(C)C)c(O)2)O)C(=O)C=Cc(c1)cccc1 M END