Mol:Liquiritin
From Metabolomics.JP
ACD/Labs11100713462D 30 33 0 0 1 0 0 0 0 0 1 V2000 24.0823 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0823 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9304 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9304 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7786 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7786 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2341 -6.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2341 -9.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5378 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5378 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6896 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6896 -4.7512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8414 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8414 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1451 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1451 -6.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9932 -4.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4488 -5.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4488 -6.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2969 -4.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2969 -7.4111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6007 -7.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4488 -9.4061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2970 -8.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6268 -6.7461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 -10.7361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6006 -4.7511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2968 -3.4211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 6 5 2 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 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 1 1 0 0 0 0 12 11 1 0 0 0 0 13 11 2 0 0 0 0 14 12 2 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 16 15 2 0 0 0 0 7 11 1 6 0 0 0 17 19 1 1 0 0 0 16 19 1 0 0 0 0 21 20 1 0 0 0 0 22 20 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 17 1 0 0 0 0 21 24 1 6 0 0 0 23 21 1 0 0 0 0 26 25 1 0 0 0 0 23 26 1 1 0 0 0 5 27 1 0 0 0 0 10 28 2 0 0 0 0 20 29 1 1 0 0 0 22 30 1 6 0 0 0 S SKP 5 ID Liquiritin FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES OCC(O1)C(O)C(O)C(O)C(Oc(c4)ccc(c4)C(C2)Oc(c3)c(ccc(O)3)C(=O)2)1 M END