Mol:FL5FDCGS0008
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -3.8126 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0313 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 1.5985 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8942 0.9787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5702 1.1003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2177 0.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9218 1.4912 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2457 1.3695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3107 1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1693 0.1807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2473 1.7191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7214 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2313 -0.5332 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 16 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 1 28 1 0 0 0 0 19 22 1 0 0 0 0 26 29 1 0 0 0 0 25 30 1 0 0 0 0 8 31 1 0 0 0 0 31 32 1 0 0 0 0 24 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 33 34 M SBL 2 1 36 M SMT 2 CH2OH M SVB 2 36 3.3724 0.8315 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SVB 1 34 -1.3885 -1.0246 S SKP 8 ID FL5FDCGS0008 KNApSAcK_ID C00005496 NAME Quercetin 3-methyl ether 4'-glucoside CAS_RN 22255-19-2 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES O[C@@H](C4O)[C@@H](O[C@H](CO)C4O)Oc(c1)c(cc(C(=C(OC)2)Oc(c3)c(c(cc3O)O)C2=O)c1)O M END