Mol:FL5FCKNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -2.4197 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4197 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 0.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.1003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -0.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 0.1844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.6012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 -0.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 0.1843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3617 -1.1002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8633 -1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 -0.1430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2276 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 0.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 1.7424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 1 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 1.212 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 -2.7769 0.482 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 2.0624 1.1662 S SKP 8 ID FL5FCKNS0001 KNApSAcK_ID C00004773 NAME Myricetin 7,3',4'-trimethyl ether CAS_RN 27265-95-8 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c(OC)1)(OC)cc(C(O2)=C(C(c(c(O)3)c2cc(OC)c3)=O)O)cc1O M END