Mol:FL3FABGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.3425 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 0.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 0.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 -1.1218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 0.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 1.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 0.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -1.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4296 0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -0.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 -0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9757 0.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 0.0434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0061 -0.1537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -0.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 -0.7433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7654 0.6209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 0.7095 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 7 11 2 0 0 0 0 9 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 17 2 0 0 0 0 17 12 1 0 0 0 0 1 18 1 0 0 0 0 19 3 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 25 28 1 0 0 0 0 22 29 1 0 0 0 0 28 30 1 0 0 0 0 23 18 1 0 0 0 0 15 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 34 M SMT 1 OCH3 M SBV 1 34 -5.1752 3.5675 S SKP 8 ID FL3FABGS0001 KNApSAcK_ID C00004201 NAME Acacetin 7-glucoside;Apigenin 4'-methyl ether 7-glucoside;tilianin;moldavoside CAS_RN 4291-60-5 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES C(C1O)(C(C(OC1Oc(c4)cc(c(c4O)3)OC(=CC3=O)c(c2)ccc(OC)c2)CO)O)O M END