Mol:FL1CAAGS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -0.9305 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9305 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8351 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2668 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7682 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2486 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6367 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0001 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0002 0.6287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7775 2.0314 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 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 18 1 0 0 0 0 13 29 1 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 -3.4156 1.2615 S SKP 8 ID FL1CAAGS0005 KNApSAcK_ID C00007882 NAME Chalconaringenin 4'-glucoside CAS_RN 25218-09-1 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES Oc(c3)ccc(c3)C=CC(c(c2O)c(cc(c2)O[C@H](O1)[C@@H](O)[C@@H](O)[C@@H](O)C1CO)O)=O M END