Mol:FLIE1ANF0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 30 0 0 0 0 0 0 0 0999 V2000 -2.9707 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 0.8362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 -0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 0.2162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.8138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 1.1574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7454 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 1.1570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -1.0262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -1.0648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 0.1236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -0.4706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 9 5 1 0 0 0 0 8 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 1 0 0 0 0 17 1 1 0 0 0 0 11 16 1 0 0 0 0 8 18 1 0 0 0 0 18 9 1 0 0 0 0 18 19 2 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 14 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 S SKP 8 ID FLIE1ANF0001 KNApSAcK_ID C00010054 NAME Bavacoumestan B CAS_RN 129385-64-4 FORMULA C20H16O6 EXACTMASS 352.094688244 AVERAGEMASS 352.33744 SMILES c(O)(c1)ccc(c52)c1OC(c(c(c4)c(o5)cc(c43)OC(C(C)(C)O)C3)2)=O M END