Mol:FL5FECGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.5325 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5801 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 -0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 0.4561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 -1.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 0.1286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 0.4560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 -1.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8157 2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 1.4379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0886 -0.8285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4722 -1.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0453 -1.7403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4305 -1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8372 -1.4948 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2683 -1.0636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 -1.2891 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0211 -1.1287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 -2.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -2.0925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -0.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 -0.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 -0.3675 0.0000 O 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 16 20 1 0 0 0 0 15 21 1 0 0 0 0 2 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 22 1 0 0 0 0 8 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 CH2OH M SVB 2 37 -3.1839 -0.5288 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 OCH3 M SVB 1 35 1.685 -0.904 S SKP 8 ID FL5FECGS0003 KNApSAcK_ID C00005635 NAME Quercetagetin 3-methyl ether 6-glucoside CAS_RN 64190-89-2 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES O=C(c23)C(OC)=C(Oc2cc(c(O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)c(O)3)O)c(c1)ccc(c1O)O M END