Mol:FL2FA9NS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7790 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 0.1167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1101 0.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 1.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -1.3906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 -1.0073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -1.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 0.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 1.6016 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 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 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 11 1 0 0 0 0 7 17 2 0 0 0 0 3 18 1 0 0 0 0 18 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 20 21 M SBL 2 1 22 M SMT 2 OCH3 M SVB 2 22 -2.1362 0.7355 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 18 19 M SBL 1 1 20 M SMT 1 OCH3 M SVB 1 20 -1.6591 -1.0073 S SKP 8 ID FL2FA9NS0004 KNApSAcK_ID C00008145 NAME Pinocembrin 5,7-dimethyl ether CAS_RN 36052-66-1 FORMULA C17H16O4 EXACTMASS 284.104859 AVERAGEMASS 284.30654 SMILES COc(c1)cc(O2)c(C(=O)CC2c(c3)cccc3)c(OC)1 M END