Mol:FLIBALNI0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 32 34 0 0 0 0 0 0 0 0999 V2000 -2.0573 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 0.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.0287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -0.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 0.0651 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1679 0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 1.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.9427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9136 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1298 -1.2858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6136 1.0287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6134 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 0.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 0.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7796 -1.4427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6457 -1.9427 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 1 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 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 11 2 0 0 0 0 7 17 2 0 0 0 0 12 18 1 0 0 0 0 3 19 1 0 0 0 0 20 1 1 0 0 0 0 2 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 31 32 M SBL 1 1 33 M SMT 1 OCH3 M SVB 1 33 2.1511 -1.149 S SKP 8 ID FLIBALNI0005 KNApSAcK_ID C00009565 NAME Sophoraisoflavanone B CAS_RN 77369-91-6 FORMULA C26H30O6 EXACTMASS 438.204238692 AVERAGEMASS 438.51279999999997 SMILES C(c23)(C(COc2cc(c(CC=C(C)C)c(O)3)O)c(c(O)1)cc(CC=C(C)C)c(OC)c1)=O M END
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