Mol:FLIAEGNS0002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -1.4565 -0.2103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 0.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5522 -0.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 -1.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8371 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -1.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -2.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -2.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 -1.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3131 -2.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 -2.2595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 -2.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -3.3773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -3.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -3.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 -1.2294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -0.1839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -2.2501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 -2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6237 0.5824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3381 0.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -4.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 -4.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 -4.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -4.8182 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 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 8 11 1 0 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 7 17 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 13 20 1 0 0 0 0 20 21 1 0 0 0 0 2 22 1 0 0 0 0 22 23 1 0 0 0 0 14 24 1 0 0 0 0 24 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 26 27 M SBL 4 1 28 M SMT 4 OCH3 M SVB 4 28 2.2825 0.5079 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 24 25 M SBL 3 1 26 M SMT 3 OCH3 M SVB 3 26 1.9253 -0.7282 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 22 23 M SBL 2 1 24 M SMT 2 OCH3 M SVB 2 24 -2.997 0.5773 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 22 M SMT 1 OCH3 M SVB 1 22 0.6762 -1.0369 S SKP 8 ID FLIAEGNS0002 KNApSAcK_ID C00009488 NAME Junipegenin C;5,7-Dihydroxy-6,3',4',5'-tetramethoxyisoflavone CAS_RN 78134-86-8 FORMULA C19H18O8 EXACTMASS 374.100167552 AVERAGEMASS 374.34142 SMILES c(c3OC)(O)cc(c(c3O)1)OC=C(c(c2)cc(c(c(OC)2)OC)OC)C1=O M END
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