Mol:FL1CHYGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -1.2801 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 0.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 1.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 0.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -0.5298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -0.5313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8339 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 1.3873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 -0.6448 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3790 -1.1018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8804 -0.9079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3607 -0.9136 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7489 -0.5530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.7359 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.1703 -0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7058 -1.5320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 -1.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 -0.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5278 -0.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5136 0.1589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 7 16 2 0 0 0 0 3 17 1 0 0 0 0 1 18 1 0 0 0 0 5 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 17 1 0 0 0 0 9 29 2 0 0 0 0 25 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 CH2OH M SVB 1 32 -2.5278 -0.0088 S SKP 8 ID FL1CHYGS0001 KNApSAcK_ID C00007890 NAME 2',4',6',beta-Tetrahydroxychalcone 2'-glucoside CAS_RN 73519-15-0 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES [C@@H]([C@@H]1Oc(c3)c(c(cc(O)3)O)C(CC(=O)c(c2)cccc2)=O)(O)[C@@H](O)[C@@H](O)C(O1)CO M END