Mol:FL5FACGL0060
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 46 50 0 0 0 0 0 0 0 0999 V2000 -4.6005 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6005 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 1.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 0.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3753 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 1.6974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 -0.0881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 2.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 2.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7272 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 0.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0683 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 0.4802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3371 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.5104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 2.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0442 -0.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 1.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 0.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -1.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2522 3.3338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -1.3256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2825 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 -2.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5693 -1.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -1.9351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2832 -2.9213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -3.3338 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 16 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 38 1 0 0 0 0 41 44 1 0 0 0 0 40 45 1 0 0 0 0 45 46 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 45 46 M SBL 1 1 49 M SMT 1 OCH3 M SBV 1 49 -6.9738 6.4128 S SKP 8 ID FL5FACGL0060 KNApSAcK_ID C00005962 NAME Quercetin 3-(6''-ferulylglucoside) CAS_RN 153874-56-7 FORMULA C31H28O15 EXACTMASS 640.1428202259999 AVERAGEMASS 640.54502 SMILES O(C(COC(=O)C=Cc(c5)cc(c(O)c5)OC)4)C(C(C(C4O)O)O)OC(C3=O)=C(Oc(c32)cc(cc2O)O)c(c1)ccc(c(O)1)O M END