Mol:FL1CHXGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 34 36 0 0 0 0 0 0 0 0999 V2000 -1.6377 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6377 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 0.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 1.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.1877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 0.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1279 0.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 0.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 0.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 1.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.4503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 -0.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 0.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -0.7288 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5642 -1.1831 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0687 -0.9904 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5905 -0.9852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9380 -0.6377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -0.8194 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3507 -0.6901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.6106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 -1.4670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1914 0.1877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 1.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 -0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 0.0822 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 2 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 13 19 1 0 0 0 0 12 20 1 0 0 0 0 5 21 1 0 0 0 0 22 23 1 1 0 0 0 23 24 1 1 0 0 0 25 24 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 17 1 0 0 0 0 2 31 1 0 0 0 0 8 32 1 0 0 0 0 27 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 35 M SMT 1 CH2OH M SVB 1 35 -2.6231 -0.1698 S SKP 8 ID FL1CHXGS0001 KNApSAcK_ID C00007920 NAME 3,4,2',3',4',6',alpha-Heptahydroxychalcone 2'-glucoside CAS_RN - FORMULA C21H22O13 EXACTMASS 482.10604078999995 AVERAGEMASS 482.39158 SMILES c(c1O)c(C=C(C(=O)c(c2O[C@@H]([C@@H](O)3)OC(CO)[C@H](O)[C@@H]3O)c(cc(c(O)2)O)O)O)ccc1O M END