Mol:FL5FFCGS0019
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 37 40 0 0 0 0 0 0 0 0999 V2000 -2.2503 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2503 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1377 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 0.7969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 -0.9886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8093 1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 1.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 1.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -1.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 1.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5382 -0.5761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -1.6287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2191 -1.9914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0198 -1.2939 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2191 -0.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -0.2294 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7902 -0.9269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5605 -0.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7523 -2.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -2.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -1.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 2.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 2.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 0.6286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 0.8379 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 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 20 8 1 0 0 0 0 4 3 1 0 0 0 0 16 21 1 0 0 0 0 6 22 1 0 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 1 0 0 0 28 23 1 1 0 0 0 28 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 20 1 0 0 0 0 22 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 1 36 1 0 0 0 0 36 37 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 36 37 M SBL 1 1 39 M SMT 1 OCH3 M SVB 1 39 -2.5922 1.121 S SKP 8 ID FL5FFCGS0019 KNApSAcK_ID C00006033 NAME Purifolin CAS_RN 62082-22-8 FORMULA C24H24O13 EXACTMASS 520.121690854 AVERAGEMASS 520.43956 SMILES [C@@H]([C@H]1O)(OC(=C(c(c4)cc(c(c4)O)O)2)C(c(c(O)3)c(c(c(OC)c3)OC(C)=O)O2)=O)OC(C)[C@H]([C@H]1O)O M END