Mol:FL1DA9GS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 63 69 0 0 0 0 0 0 0 0999 V2000 -2.0320 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3175 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -2.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -2.0584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -1.6459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 -0.4084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 0.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.4166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8772 -0.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -0.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5477 -0.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -0.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 0.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 1.5763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 0.7513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -0.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -3.3041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -2.8916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -1.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3188 -3.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -4.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -2.3842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -2.4639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7465 0.4593 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 6 7 1 0 0 0 0 2 8 1 0 0 0 0 1 9 1 0 0 0 0 9 10 1 0 0 0 0 10 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 17 2 0 0 0 0 17 12 1 0 0 0 0 4 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 29 1 0 0 0 0 32 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 22 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 40 1 0 0 0 0 45 47 1 0 0 0 0 44 48 1 0 0 0 0 43 49 1 0 0 0 0 42 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 50 1 0 0 0 0 55 56 1 0 0 0 0 54 57 1 0 0 0 0 53 58 1 0 0 0 0 21 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 51 1 0 0 0 0 61 62 2 0 0 0 0 9 63 2 0 0 0 0 S SKP 8 ID FL1DA9GS0001 KNApSAcK_ID C00014625 NAME Thonningianin A CAS_RN 271579-11-4 FORMULA C42H34O21 EXACTMASS 874.15925815 AVERAGEMASS 874.7067599999999 SMILES Oc(c15)c(c(O)cc1C(OC(C(OC(=O)c(c7)cc(c(O)c7O)O)4)C(COC(=O)c(c6)c5c(c(O)c(O)6)O)OC(C4O)Oc(c3)cc(c(c3O)C(CCc(c2)cccc2)=O)O)=O)O M END