Mol:FL1CHYGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -0.6614 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4466 0.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -0.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -0.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 0.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -1.2615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2151 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0003 0.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 -1.2579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 0.6256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9977 0.1686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4991 0.3625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9795 0.3568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3676 0.7174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 0.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.7310 0.8491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -0.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 -0.1171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 1.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5084 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 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 9 20 2 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 18 1 0 0 0 0 26 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 -3.1465 1.2615 S SKP 8 ID FL1CHYGS0002 KNApSAcK_ID C00007891 NAME 2',4',6',beta-Tetrahydroxychalcone 4'-glucoside CAS_RN 50634-04-3 FORMULA C21H22O10 EXACTMASS 434.121296924 AVERAGEMASS 434.39338 SMILES [C@@H](O1)(Oc(c2)cc(c(C(CC(=O)c(c3)cccc3)=O)c2O)O)[C@@H](O)[C@@H](O)[C@@H](O)C1CO M END