Mol:FL1CQUNC0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 21 23 0 0 0 0 0 0 0 0999 V2000 1.1215 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0118 -0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -0.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 0.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -0.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 -1.5030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 1.0492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9204 1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 1.5203 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 2 8 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 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 10 1 0 0 0 0 16 17 2 0 0 0 0 12 18 1 1 0 0 0 13 19 1 1 0 0 0 20 19 1 0 0 0 0 20 21 2 0 0 0 0 18 20 1 0 0 0 0 S SKP 8 ID FL1CQUNC0001 KNApSAcK_ID C00007176 NAME Cryptocaryone CAS_RN 39012-05-0 FORMULA C17H14O4 EXACTMASS 282.089208936 AVERAGEMASS 282.29066 SMILES O=C(O3)CC(C13)C(=C(O)C=Cc(c2)cccc2)C(=O)C=C1 M END
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