Mol:FL4DFANS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 24 26 0 0 0 0 0 0 0 0999 V2000 -2.0300 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9882 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -0.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 -0.5014 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0535 0.1001 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.4673 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -1.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 0.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 1.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5504 0.4005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4849 -0.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 0.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 0.6369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 0.9744 0.0000 C 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 3 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 4 1 0 0 0 0 9 11 1 0 0 0 0 7 12 2 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 11 1 0 0 0 0 6 18 1 0 0 0 0 8 19 1 0 0 0 0 2 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 5 23 1 0 0 0 0 23 24 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OCH3 M SVB 2 25 -0.8507 0.6369 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 2.5504 0.7443 S SKP 8 ID FL4DFANS0002 KNApSAcK_ID C00008569 NAME 3,5,7-Trihydroxy-8,4'-dimethoxyflavanone CAS_RN 111514-42-2 FORMULA C17H16O7 EXACTMASS 332.089602866 AVERAGEMASS 332.30474 SMILES COc(c3)ccc(c3)C(O1)C(O)C(=O)c(c(O)2)c1c(OC)c(O)c2 M END