Mol:FL5FAAGI0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -0.3682 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7444 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -1.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.0002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -1.7853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 -0.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 0.9821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -1.9266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 -1.2844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3407 1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 -0.1224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6269 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6524 -0.6226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8226 -0.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3407 -0.6506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9151 -0.9582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 0.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 1.6055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 1.9266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 -0.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 0.1673 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 8 19 1 0 0 0 0 20 15 1 0 0 0 0 1 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 21 1 0 0 0 0 6 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 27 36 1 0 0 0 0 36 37 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 ^CH2OH M SBV 1 39 -7.2864 4.6563 S SKP 8 ID FL5FAAGI0003 KNApSAcK_ID C00005806 NAME Epimedoside C CAS_RN 55394-98-4 FORMULA C26H28O11 EXACTMASS 516.163161738 AVERAGEMASS 516.49392 SMILES Oc(c1)ccc(C(O4)=C(O)C(c(c43)c(O)cc(c3CC=C(C)C)OC(O2)C(C(C(O)C(CO)2)O)O)=O)c1 M END
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