Mol:FL63ACCS0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -0.8289 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2837 -0.1324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 0.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.0959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.7747 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3963 -0.1324 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8400 0.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 -1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 0.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -0.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 0.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 1.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.7511 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6398 -1.3905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1241 -1.0811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4641 -1.2049 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9179 -0.7099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 -0.9780 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.6198 -0.6996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -2.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 -1.7306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 -1.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 1.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 -0.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6309 0.2054 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 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 3 11 1 0 0 0 0 1 12 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 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 9 13 1 6 0 0 0 16 19 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 22 28 1 0 0 0 0 23 2 1 0 0 0 0 8 29 1 1 0 0 0 17 30 1 0 0 0 0 25 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 CH2OH M SVB 1 34 -2.6758 -0.0909 S SKP 8 ID FL63ACCS0003 KNApSAcK_ID C00006358 NAME 6-C-Glucopyranosylcatechin CAS_RN 105371-27-5 FORMULA C21H24O11 EXACTMASS 452.13186161 AVERAGEMASS 452.40866 SMILES c(c4)(cc(c(O)c4)O)[C@@H](O3)[C@@H](O)Cc(c23)c(c(c(O)c2)[C@@H]([C@@H](O)1)OC(CO)[C@H](O)[C@@H]1O)O M END