Mol:FLIJ1ANS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 20 21 0 0 0 0 0 0 0 0999 V2000 -2.1831 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.3315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6268 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 0.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 0.3315 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.5142 1.2951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -1.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 -0.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7392 1.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -0.5111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -1.1763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -1.6763 0.0000 C 0 0 0 0 0 0 0 0 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 9 5 1 0 0 0 0 8 10 1 0 0 0 0 10 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 10 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 8 17 1 0 0 0 0 7 18 2 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 19 20 M SBL 1 1 20 M SMT 1 OCH3 M SVB 1 20 2.0247 -0.8826 S SKP 8 ID FLIJ1ANS0001 KNApSAcK_ID C00009794 NAME Angolensin CAS_RN 4842-48-2 FORMULA C16H16O4 EXACTMASS 272.104859 AVERAGEMASS 272.29584 SMILES COc(c2)ccc(c2)C(C)C(=O)c(c1)c(O)cc(O)c1 M END
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