Mol:FL3FADDS0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 44 48 0 0 0 0 0 0 0 0999 V2000 -1.5045 1.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 1.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 2.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 2.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9175 2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 3.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 3.8753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8909 3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1107 3.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 3.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 2.3990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4268 4.3597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 4.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6303 5.5143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 5.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 4.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 4.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7318 5.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 0.9690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 0.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2334 0.0225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7178 0.3319 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0165 0.2494 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5115 0.7032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 0.4350 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2993 0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -0.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 -0.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3046 0.2202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0896 0.6742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1301 1.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4910 0.8128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1303 0.3110 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1377 -0.8108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 -0.3981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3844 1.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 6.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 7.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 0.1606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -0.3696 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 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 3 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 0 0 0 0 16 19 1 0 0 0 0 1 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 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 21 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 20 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 1 0 0 0 33 32 1 1 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 30 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 2 1 0 0 0 0 26 39 1 0 0 0 0 39 40 1 0 0 0 0 15 41 1 0 0 0 0 41 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 43 44 M SBL 3 1 47 M SMT 3 CH2OH M SVB 3 47 -2.3527 -0.569 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 39 40 M SBL 2 1 43 M SMT 2 CH2OH M SVB 2 43 -3.2284 0.8335 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 41 42 M SBL 1 1 45 M SMT 1 OCH3 M SVB 1 45 3.5848 0.3848 S SKP 8 ID FL3FADDS0001 KNApSAcK_ID C00006273 NAME Isoscoparin 7-O-glucoside CAS_RN 50307-26-1 FORMULA C28H32O16 EXACTMASS 624.1690349759999 AVERAGEMASS 624.54408 SMILES COc(c(O)5)cc(cc5)C(O1)=CC(c(c3O)c(cc(c3[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)O[C@@H]([C@@H](O)2)OC(CO)[C@H](O)[C@H](O)2)1)=O M END