Mol:FL3FGLNS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -2.0211 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 -1.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 -1.6494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -2.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -1.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3318 -2.0299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1121 -2.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 -2.7451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 -1.0672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 -3.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5904 -3.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -4.1284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7217 -4.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -3.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.5539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -1.2349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4737 -2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7076 -2.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5752 -3.3395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5600 -3.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7536 -4.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9875 -4.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 -2.9981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -3.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7871 -4.6299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5996 -4.4866 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 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 14 23 1 0 0 0 0 23 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 6 27 1 0 0 0 0 27 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 6 SUP M SLB 1 6 6 M SAL 6 2 29 30 M SBL 6 1 31 M SMT 6 OCH3 M SVB 6 31 2.241 1.3086 M STY 1 5 SUP M SLB 1 5 5 M SAL 5 2 27 28 M SBL 5 1 29 M SMT 5 OCH3 M SVB 5 29 -1.4067 0.8998 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 25 26 M SBL 4 1 27 M SMT 4 OCH3 M SVB 4 27 0.183 1.6001 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 23 24 M SBL 3 1 25 M SMT 3 OCH3 M SVB 3 25 1.8838 0.1204 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 21 22 M SBL 2 1 23 M SMT 2 OCH3 M SVB 2 23 -2.5983 0.6243 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 21 M SMT 1 OCH3 M SVB 1 21 -2.9555 -0.5453 S SKP 8 ID FL3FGLNS0004 KNApSAcK_ID C00003968 NAME Agehoustin E CAS_RN 111316-37-1 FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES COc(c1)c(C(O3)=CC(c(c32)c(c(c(c(OC)2)OC)OC)O)=O)cc(OC)c1OC M END
