Mol:Gentiopicroside
From Metabolomics.JP
ACD/Labs11180719222D 26 28 0 0 1 0 0 0 0 0 1 V2000 17.8810 -16.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8810 -17.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7291 -15.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7291 -18.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5773 -16.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5773 -17.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1847 -16.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1847 -17.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0328 -15.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0328 -18.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4884 -16.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4884 -17.9069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.3365 -15.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7921 -16.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7921 -17.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6402 -15.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6402 -18.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 -18.5719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7921 -20.5669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6403 -19.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0328 -14.5819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1846 -13.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7291 -19.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4883 -15.2469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6401 -14.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9439 -15.9119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 2 1 1 0 0 0 0 13 11 1 0 0 0 0 7 13 1 6 0 0 0 8 7 1 0 0 0 0 15 14 1 0 0 0 0 16 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 11 1 0 0 0 0 15 18 1 6 0 0 0 17 15 1 0 0 0 0 20 19 1 0 0 0 0 17 20 1 1 0 0 0 9 21 1 1 0 0 0 21 22 2 0 0 0 0 4 23 2 0 0 0 0 11 24 1 6 0 0 0 16 25 1 6 0 0 0 14 26 1 1 0 0 0 S SKP 5 ID Gentiopicroside FORMULA C16H20O9 EXACTMASS 356.11073223799997 AVERAGEMASS 356.3246 SMILES OCC(C(O)1)OC([H])(OC(O3)C(C=C)C(=C2)C(=C3)C(=O)OC2)C(O)C(O)1 M END