Mol:Paeoniflorin
From Metabolomics.JP
ACD/Labs11200718002D 35 40 0 0 1 0 0 0 0 0 1 V2000 30.8605 -7.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8605 -8.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7086 -6.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7086 -9.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5568 -7.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5568 -8.8693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1506 -5.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7093 -6.1387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7086 -8.2043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2044 -7.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5344 -7.3043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5549 -10.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0124 -8.2044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5255 -10.0212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2127 -5.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2513 -10.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0994 -9.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4031 -9.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2513 -11.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0994 -10.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9475 -8.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9475 -11.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7957 -9.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7957 -10.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0464 -6.5697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4646 -5.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4646 -7.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7946 -5.4180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7946 -7.7216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2127 -6.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7946 -9.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4646 -6.3916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0464 -7.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4646 -4.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6164 -3.4230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 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 3 7 1 6 0 0 0 3 8 1 1 0 0 0 5 9 1 1 0 0 0 10 8 1 0 0 0 0 10 9 1 1 0 0 0 4 9 1 1 0 0 0 10 11 1 0 0 0 0 12 9 1 0 0 0 0 2 13 1 1 0 0 0 2 14 1 6 0 0 0 13 10 1 0 0 0 0 5 15 1 0 0 0 0 17 16 1 0 0 0 0 16 18 1 0 0 0 0 18 12 1 0 0 0 0 16 19 2 0 0 0 0 20 17 1 0 0 0 0 21 17 2 0 0 0 0 22 20 2 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 24 23 2 0 0 0 0 26 25 1 0 0 0 0 25 27 1 1 0 0 0 28 26 1 0 0 0 0 29 27 1 1 0 0 0 30 28 1 0 0 0 0 30 29 1 1 0 0 0 31 29 1 0 0 0 0 27 32 1 0 0 0 0 33 25 1 0 0 0 0 34 26 1 0 0 0 0 30 15 1 0 0 0 0 34 35 1 0 0 0 0 S SKP 5 ID Paeoniflorin FORMULA C23H28O11 EXACTMASS 480.163161738 AVERAGEMASS 480.46182000000005 SMILES OCC(C(O)6)OC(C(O)C(O)6)OC(C4)(C(C)31)C(COC(=O)c(c5)cccc5)(C42)C([H])(OC(O)(C3)2)O1 M END