Mol:FL4DCANS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 25 27 0 0 0 0 0 0 0 0999 V2000 -1.9461 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9461 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 -0.1543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1375 0.4471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3834 0.7479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -0.9790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4252 -1.0559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -0.5974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 1.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 -1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 1.6623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 1.0659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8032 1.9320 0.0000 C 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 3 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 4 1 0 0 0 0 7 11 2 0 0 0 0 2 12 1 0 0 0 0 8 13 1 1 0 0 0 9 14 1 6 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 14 1 0 0 0 0 13 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 17 23 1 0 0 0 0 6 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 26 M SMT 1 OCH3 M SVB 1 26 -2.3033 1.0659 S SKP 8 ID FL4DCANS0002 KNApSAcK_ID C00008739 NAME (2R,3R)-Aromadendrin 7-methyl ether 3-acetate CAS_RN 80158-89-0 FORMULA C18H16O7 EXACTMASS 344.089602866 AVERAGEMASS 344.31543999999997 SMILES c(c21)(O)cc(OC)cc(O[C@H](c(c3)ccc(O)c3)[C@H](C2=O)OC(C)=O)1 M END