Mol:FL1CADGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 33 35 0 0 0 0 0 0 0 0999 V2000 -1.7279 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 0.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 1.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 0.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 0.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0377 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 0.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 1.3281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -0.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.5622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 1.3280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 1.3564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 -0.6138 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8267 -1.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3281 -0.8770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8084 -0.8827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1966 -0.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 -0.7050 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6181 -0.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1536 -1.5011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 -1.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5306 -0.1044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -0.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 0.0442 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 5 20 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 26 1 0 0 0 0 26 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 17 1 0 0 0 0 12 30 1 0 0 0 0 30 31 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.7529 -0.3065 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 2.8456 0.1894 S SKP 8 ID FL1CADGS0001 KNApSAcK_ID C00007916 NAME Homoeriodictyolchalcone 2'-glucoside CAS_RN 80830-19-9 FORMULA C22H24O11 EXACTMASS 464.13186161 AVERAGEMASS 464.41936000000004 SMILES O[C@@H]([C@H]1O)[C@H](Oc(c(C(=O)C=Cc(c3)cc(c(c3)O)OC)2)cc(O)cc(O)2)OC(CO)[C@@H]1O M END