Mol:FL5F1CGL0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 0.0658 -5.2055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6984 -5.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -4.4904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 -3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -4.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -4.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3206 -3.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -3.6178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -3.3076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7334 -2.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -1.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7989 -2.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 -2.6359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -5.8089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -2.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -0.8182 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8045 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5500 -1.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.4897 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6877 -0.8182 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9422 -1.0312 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.4651 -1.0131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2442 -0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2827 -0.8182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -1.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 -1.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2759 -2.8321 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 20 21 1 0 0 0 0 21 22 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 19 8 1 0 0 0 0 23 22 1 1 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 23 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 CH2OH M SVB 1 34 3.1459 -1.8406 S SKP 8 ID FL5F1CGL0001 KNApSAcK_ID C00005300 NAME Fisetin 3-glucoside CAS_RN 20633-87-8 FORMULA C21H20O11 EXACTMASS 448.100561482 AVERAGEMASS 448.3769 SMILES C([C@@H]1OC(C2=O)=C(c(c4)cc(c(O)c4)O)Oc(c3)c(ccc(O)3)2)(O)C(O)[C@@H](O)[C@H](O1)CO M END