Mol:FL5FDINS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -2.1416 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 0.1843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7737 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5058 -0.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9496 -1.2791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -1.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9315 2.6397 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 14 21 1 0 0 0 0 21 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 16 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 27 M SMT 3 OCH3 M SVB 3 27 1.4901 1.7424 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OCH3 M SVB 2 25 0.2825 -0.9854 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 1.9832 -0.022 S SKP 8 ID FL5FDINS0001 KNApSAcK_ID C00004771 NAME Myricetin 3,3',5'-trimethyl ether CAS_RN 110559-13-2 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c(OC)1)(c(OC)cc(C(O2)=C(C(c(c(O)3)c2cc(O)c3)=O)OC)c1)O M END
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