Mol:FL5FDINS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.2410 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1284 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6847 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 -1.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7163 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4063 -0.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 0.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3907 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8322 2.6396 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 15 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 14 22 1 0 0 0 0 22 23 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 16 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 26 27 M SBL 4 1 28 M SMT 4 OCH3 M SVB 4 28 1.3907 1.7424 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 -2.5983 0.482 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 1.8838 -0.022 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 0.183 -0.9854 S SKP 8 ID FL5FDINS0002 KNApSAcK_ID C00004775 NAME Myricetin 3,7,3',5'-tetramethyl ether CAS_RN 74705-43-4 FORMULA C19H18O8 EXACTMASS 374.100167552 AVERAGEMASS 374.34142 SMILES c(c(OC)1)(c(OC)cc(C(O2)=C(C(c(c(O)3)c2cc(OC)c3)=O)OC)c1)O M END