Mol:FL63CIGS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -1.1976 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 -0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 0.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -0.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 -0.2053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8744 0.3928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3564 0.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 0.3903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9147 1.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 1.2949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 -0.5044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -1.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.3633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2845 -1.8533 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7500 -1.6454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2342 -1.6399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6090 -1.2650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 -1.5118 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3158 -1.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8631 -1.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4437 -2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1755 2.1595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 3.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 1.0115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 -0.2934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 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 9 11 1 6 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 17 14 1 0 0 0 0 8 18 1 1 0 0 0 3 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 19 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 1 31 1 0 0 0 0 31 32 1 0 0 0 0 13 33 1 0 0 0 0 33 34 1 0 0 0 0 25 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 35 36 M SBL 4 1 38 M SMT 4 CH2OH M SVB 4 38 -2.2828 -0.5919 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 33 34 M SBL 3 1 36 M SMT 3 OCH3 M SVB 3 36 2.6013 0.4856 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 -1.5548 1.0115 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 2.1755 2.1595 S SKP 8 ID FL63CIGS0001 KNApSAcK_ID C00008863 NAME Plumerubroside CAS_RN 131189-52-1 FORMULA C24H30O12 EXACTMASS 510.173726424 AVERAGEMASS 510.4878 SMILES c(c42)(c(cc(c4)OC)O[C@@H]([C@H]3O)OC([C@H](O)[C@@H]3O)CO)C[C@H](O)[C@H](O2)c(c1)cc(c(c(OC)1)O)OC M END