Mol:FL5FDCGS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -0.1676 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7476 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6137 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6739 0.2159 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1995 -0.5472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2214 -0.2040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4670 -0.3822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0534 0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -0.0522 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2319 -0.1063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -0.5472 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8564 -0.8168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 1.0795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -1.8182 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 20 15 1 0 0 0 0 16 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 18 1 0 0 0 0 27 31 1 0 0 0 0 31 32 1 0 0 0 0 8 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 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.6923 0.3009 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 2.2564 -1.0246 S SKP 8 ID FL5FDCGS0003 KNApSAcK_ID C00005491 NAME Quercetin 3-methyl ether 7-glucoside CAS_RN 26931-68-0 FORMULA C22H22O12 EXACTMASS 478.111126168 AVERAGEMASS 478.40288000000004 SMILES [C@H]([C@@H]1O)([C@H](C(O[C@H]1Oc(c4)cc(c3c(O)4)OC(=C(C3=O)OC)c(c2)ccc(c2O)O)CO)O)O M END