Mol:FL4DECNF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 33 0 0 0 0 0 0 0 0999 V2000 -1.9435 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 -0.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9435 0.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 -0.4820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1401 0.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3808 0.4202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 -1.3066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 1.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 1.0369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 0.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 1.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.0714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6579 -0.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 -0.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -1.4820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -1.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4226 -2.7827 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 6 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 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 15 1 0 0 0 0 5 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 6 1 0 0 0 0 1 24 1 0 0 0 0 24 25 1 0 0 0 0 8 26 1 1 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 28 29 M SBL 3 1 32 M SMT 3 OCH3 M SVB 3 32 -1.8769 -0.9329 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 0.3032 -0.6882 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 28 M SMT 1 OCH3 M SVB 1 28 -2.6579 -0.3136 S SKP 8 ID FL4DECNF0001 KNApSAcK_ID C00008600 NAME 3,5,6-Trimethoxy-3',4'-methylene-dioxyfurano[2'',3'':7,8]flavanone CAS_RN 77970-10-6 FORMULA C21H18O8 EXACTMASS 398.100167552 AVERAGEMASS 398.36282 SMILES O(C)c(c45)c(OC)c(c(c(cco5)4)3)C([C@@H]([C@H](O3)c(c2)cc(O1)c(c2)OC1)OC)=O M END