Mol:FL5FAAGL0068
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 43 47 0 0 0 0 0 0 0 0999 V2000 -2.8299 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7173 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 1.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.5704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 0.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 1.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 2.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 2.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2736 -0.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8791 2.8890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 1.8551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.8934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3887 0.3094 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0257 0.5571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8008 0.4821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1938 1.0106 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6364 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 0.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.0067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 0.4821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.6111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -0.9829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -0.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -1.6837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -1.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -2.8890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -2.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -2.8888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 2.1249 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 20 1 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 22 28 1 0 0 0 0 23 29 1 0 0 0 0 27 8 1 0 0 0 0 24 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 35 1 0 0 0 0 38 41 1 0 0 0 0 25 42 1 0 0 0 0 42 43 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 42 43 M SBL 1 1 46 M SMT 1 CH2OH M SVB 1 46 2.5322 0.9907 S SKP 8 ID FL5FAAGL0068 KNApSAcK_ID C00005850 NAME Kaempferol 3-(3''-p-coumarylglucoside) CAS_RN 74712-68-8 FORMULA C30H26O13 EXACTMASS 594.137340918 AVERAGEMASS 594.51964 SMILES O(C(CO)1)[C@H](OC(C5=O)=C(Oc(c54)cc(cc4O)O)c(c3)ccc(O)c3)[C@@H]([C@H](OC(C=Cc(c2)ccc(O)c2)=O)[C@@H]1O)O M END