Mol:FL5FECNS0023
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -3.2502 -1.2069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 -1.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8108 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4434 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -0.7148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5911 0.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 1.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6366 0.9845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 0.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 1.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 2.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 2.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 2.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1149 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 1.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 -1.8103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7656 -0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -1.8098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2966 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0647 3.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2383 4.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7315 2.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6918 2.3224 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 1 19 1 0 0 0 0 3 20 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 15 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 1.3907 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 2.241 1.1662 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 -2.9555 -0.6877 S SKP 8 ID FL5FECNS0023 KNApSAcK_ID C00004699 NAME Quercetagetin 6,3',4'-trimethyl ether CAS_RN 98790-51-3 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c3OC)(O)cc(O1)c(c3O)C(C(=C1c(c2)cc(OC)c(OC)c2)O)=O M END
