Mol:FL3FAAGS0004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.1523 1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0397 1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 0.1543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 0.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 1.4390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -0.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 1.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 2.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7084 1.4389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -0.4878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -1.6535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1308 -1.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6321 -1.3638 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0155 -0.9989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7268 -0.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -1.4300 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3298 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -1.7696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3033 -1.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -1.0268 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 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 15 29 1 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 33 M SMT 1 CH2OH M SVB 1 33 -2.3626 -1.1099 S SKP 8 ID FL3FAAGS0004 KNApSAcK_ID C00004139 NAME Apigenin 5-glucoside CAS_RN 28757-27-9 FORMULA C21H20O10 EXACTMASS 432.10564686 AVERAGEMASS 432.37749999999994 SMILES [C@@H]([C@@H]1Oc(c4)c(C(=O)3)c(cc(O)4)OC(=C3)c(c2)ccc(O)c2)(O)[C@@H](O)[C@@H](O)C(O1)CO M END