Mol:FL5FACGS0018
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -3.4511 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4511 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 0.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 0.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -1.3579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 0.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1028 1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 1.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.4276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 -1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 1.4992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -0.8569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 0.1271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3578 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9398 -0.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 0.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0072 -0.5846 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 20 15 1 0 0 0 0 8 21 1 0 0 0 0 14 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 27 31 1 0 0 0 0 24 22 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SBV 1 35 -7.7346 4.0313 S SKP 8 ID FL5FACGS0018 KNApSAcK_ID C00005386 NAME Quercetin 3'-glucoside;3,5,7,3',4'-Pentahydroxyflavone CAS_RN 19254-30-9 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES c(c(O)4)(cc(cc4)C(=C3O)Oc(c2)c(C3=O)c(cc(O)2)O)OC(O1)C(O)C(O)C(O)C1CO M END