Mol:FL5FFAGL0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 33 36 0 0 0 0 0 0 0 0999 V2000 -0.0204 -4.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 -4.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 -4.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -3.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 -3.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -4.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 -3.0775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2258 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4068 -2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6265 -3.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1319 -2.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -2.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -1.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 -1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4643 -2.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -5.4918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 -1.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -0.5012 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7182 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4637 -0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -1.1726 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6014 -0.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8559 -0.7142 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.3788 -0.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 -0.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.7069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -0.7007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 -4.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0656 -4.5078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1832 -2.4928 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 3 30 1 0 0 0 0 6 31 1 0 0 0 0 23 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 CH2OH M SVB 1 35 3.0404 -1.5031 S SKP 8 ID FL5FFAGL0001 KNApSAcK_ID C00005335 NAME Herbacetin 3-glucoside CAS_RN 24543-51-9 FORMULA C21H20O12 EXACTMASS 464.095476104 AVERAGEMASS 464.37629999999996 SMILES c(c42)(c(O)c(O)cc4O)OC(=C(O[C@@H](C(O)3)O[C@H](CO)[C@H](O)C3O)C2=O)c(c1)ccc(O)c1 M END
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