Mol:FLIA1ANP0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 28 0 0 0 0 0 0 0 0999 V2000 -2.3286 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3286 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 2.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 0.7308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 1.6944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 1.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 0.0887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0475 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -1.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -0.2992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -2.0156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4091 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.9860 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 1 18 1 0 0 0 0 13 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 14 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 S SKP 8 ID FLIA1ANP0004 KNApSAcK_ID C00009437 NAME Psoralenol CAS_RN 70522-30-4 FORMULA C20H18O5 EXACTMASS 338.115423686 AVERAGEMASS 338.35392 SMILES c(c4)(O1)c(ccc(O)4)C(C(c(c3)cc(c(c3)2)CC(C(C)(C)O2)O)=C1)=O M END
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