Mol:FL5FAAGA0021
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 53 58 0 0 0 0 0 0 0 0999 V2000 -1.0369 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 1.5763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 0.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 1.2551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -0.2093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 1.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3114 2.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 2.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4806 -0.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 2.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5825 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -0.8033 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6996 -0.4157 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9127 -1.1611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.9111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3711 -2.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1581 -1.5533 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1781 -0.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 -1.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5737 -2.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2482 -0.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9737 -0.9052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4523 -0.4009 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2740 0.3065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5486 0.3066 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0699 -0.1979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7371 0.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -1.3461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1252 -1.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1685 -0.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 1.2157 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3097 0.6805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7259 0.9076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1174 0.9009 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5719 1.3231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1683 1.1090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2365 1.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 0.3460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 1.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3646 2.0340 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 1 19 1 0 0 0 0 15 20 1 0 0 0 0 8 21 1 0 0 0 0 22 23 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 22 1 0 0 0 0 22 28 1 0 0 0 0 27 29 1 0 0 0 0 26 30 1 0 0 0 0 23 21 1 0 0 0 0 32 31 1 1 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 1 0 0 0 36 31 1 1 0 0 0 36 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 35 28 1 0 0 0 0 41 42 1 1 0 0 0 42 43 1 1 0 0 0 44 43 1 1 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 41 1 0 0 0 0 41 47 1 0 0 0 0 42 48 1 0 0 0 0 43 49 1 0 0 0 0 44 19 1 0 0 0 0 25 50 1 0 0 0 0 50 51 1 0 0 0 0 46 52 1 0 0 0 0 52 53 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 52 53 M SBL 2 1 57 M SMT 2 CH2OH M SVB 2 57 -3.3889 1.815 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 50 51 M SBL 1 1 55 M SMT 1 CH2OH M SVB 1 55 1.3915 -2.1457 S SKP 8 ID FL5FAAGA0021 KNApSAcK_ID C00005223 NAME Kaempferol 3-rhamnosyl-(1->2)-galactoside-7-glucoside CAS_RN 128988-58-9 FORMULA C33H40O20 EXACTMASS 756.21129372 AVERAGEMASS 756.6587 SMILES Oc(c1)ccc(C(O2)=C(O[C@H](O6)C(C(O)[C@@H](O)[C@H]6CO)O[C@@H](O5)[C@@H](O)[C@H](O)[C@H](O)C5C)C(c(c3O)c2cc(O[C@@H]([C@@H](O)4)OC(CO)[C@H](O)[C@@H]4O)c3)=O)c1 M END