Mol:Icariin
From Metabolomics.JP
ACD/Labs01040809502D 48 52 0 0 1 0 0 0 0 0 1 V2000 25.9354 -23.1709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0872 -23.8359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7835 -23.8359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0871 -25.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7835 -25.1659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9353 -25.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8726 -19.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8726 -20.4548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7207 -18.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7207 -21.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5689 -19.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5689 -20.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4799 -19.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4799 -20.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3280 -18.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3280 -21.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1762 -19.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1762 -20.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7836 -19.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7836 -20.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6317 -18.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6317 -21.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9354 -18.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9354 -17.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0873 -19.1247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0873 -16.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 -18.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 -17.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3280 -17.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3280 -22.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0244 -18.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9354 -21.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4171 -18.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7206 -22.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7207 -17.1298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4171 -21.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6317 -23.1709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6316 -25.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2389 -25.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9352 -27.1609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1762 -16.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6317 -22.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3908 -16.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5426 -17.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5688 -23.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1761 -15.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0243 -14.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3279 -14.4698 0.0000 C 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 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 12 11 1 0 0 0 0 15 13 2 0 0 0 0 16 14 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 2 0 0 0 0 20 19 2 0 0 0 0 21 19 1 0 0 0 0 22 20 1 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 14 13 1 0 0 0 0 24 23 2 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 2 0 0 0 0 28 26 2 0 0 0 0 28 27 1 0 0 0 0 19 23 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 20 32 1 0 0 0 0 7 31 1 6 0 0 0 1 32 1 6 0 0 0 11 33 1 6 0 0 0 10 34 1 6 0 0 0 9 35 1 1 0 0 0 12 36 1 1 0 0 0 3 37 1 1 0 0 0 5 38 1 1 0 0 0 4 39 1 1 0 0 0 6 40 1 6 0 0 0 29 41 1 0 0 0 0 22 42 2 0 0 0 0 28 43 1 0 0 0 0 43 44 1 0 0 0 0 34 45 1 0 0 0 0 41 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 S SKP 5 ID Icariin FORMULA C33H40O15 EXACTMASS 676.23672061 AVERAGEMASS 676.6617 SMILES C(C5O)(O)C(C(OC5C)OC(C(=O)1)=C(c(c4)ccc(c4)OC)Oc(c2CC=C(C)C)c(c(cc(OC(O3)C(C(C(C(CO)3)O)O)O)2)O)1)O M END
