Mol:FLID3ANS0006
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 21 24 0 0 0 0 0 0 0 0999 V2000 -2.1039 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -0.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 -0.1272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9913 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -0.4484 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1213 -0.1272 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.1213 0.5152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 0.8363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -1.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 -0.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -1.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -1.4781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 1.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 1.1339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 1.9999 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 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 1 0 0 0 0 14 18 1 0 0 0 0 12 17 1 0 0 0 0 6 19 1 0 0 0 0 1 20 1 0 0 0 0 20 21 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 20 21 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 -2.4612 1.1339 S SKP 8 ID FLID3ANS0006 KNApSAcK_ID C00009997 NAME Melilotocarpan B CAS_RN 83013-83-6 FORMULA C16H14O5 EXACTMASS 286.084123558 AVERAGEMASS 286.27936 SMILES COc(c4)c(O)c(O3)c(c4)C(O1)C(C3)c(c2)c(cc(O)c2)1 M END
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