Mol:FL5FECNS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9748 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -0.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 0.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 0.4074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 1.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4744 -1.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -1.3255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 -0.7481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 0.7372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -0.9594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -1.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -0.0928 0.0000 C 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 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 3 17 1 0 0 0 0 7 18 2 0 0 0 0 14 19 1 0 0 0 0 2 20 1 0 0 0 0 1 21 1 0 0 0 0 21 22 1 0 0 0 0 8 23 1 0 0 0 0 23 24 1 0 0 0 0 13 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 27 M SMT 3 OCH3 M SVB 3 27 1.7605 0.201 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 0.1699 -0.6656 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 -2.332 0.7372 S SKP 8 ID FL5FECNS0001 KNApSAcK_ID C00001031 NAME Chrysosplenol C CAS_RN 23370-16-3 FORMULA C18H16O8 EXACTMASS 360.08451748799996 AVERAGEMASS 360.31484 SMILES c(c3O)(OC)cc(O1)c(c3O)C(C(=C1c(c2)cc(OC)c(O)c2)OC)=O M END