Mol:FL2F1AGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -3.5010 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 0.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 -0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1527 1.0518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7197 0.7245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 -1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 0.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 1.0517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9792 0.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 1.5066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 1.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 1.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 1.2511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 1.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0573 0.5897 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 17 2 0 0 0 0 18 1 1 0 0 0 0 14 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 25 27 1 0 0 0 0 24 28 1 0 0 0 0 21 19 1 0 0 0 0 23 29 1 0 0 0 0 29 30 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 CH2OH M SBV 1 32 -6.2888 5.0967 S SKP 8 ID FL2F1AGS0001 KNApSAcK_ID C00008193 NAME Liquiritin CAS_RN 551-15-5 FORMULA C21H22O9 EXACTMASS 418.126382302 AVERAGEMASS 418.39398 SMILES c(c1C(C4)Oc(c3C(=O)4)cc(O)cc3)cc(OC(O2)C(O)C(O)C(O)C2CO)cc1 M END