Mol:FLIFALNF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 31 0 0 0 0 0 0 0 0999 V2000 -2.2225 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 0.7805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.1381 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0027 0.7805 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5536 1.1017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 -1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -0.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1536 0.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5536 -0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 0.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 1.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 -0.8252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -1.3847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4507 -1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 -0.8697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7484 -0.8697 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 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 8 11 1 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 16 1 0 0 0 0 16 11 2 0 0 0 0 7 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 6 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 1 1 0 0 0 0 3 23 1 0 0 0 0 13 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 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 1.9854 -1.076 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 0.7362 -1.3847 S SKP 8 ID FLIFALNF0002 KNApSAcK_ID C00009571 NAME Malaccol CAS_RN 478-07-9 FORMULA C20H16O7 EXACTMASS 368.089602866 AVERAGEMASS 368.33684000000005 SMILES c(C25)(c(OCC(Oc(c4C5=O)c(c3cc4O)cco3)2)1)cc(OC)c(c1)OC M END