Mol:FL1CACNR0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 1.2964 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.8058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -1.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5167 -1.7676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0777 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -1.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 0.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 0.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 -1.1268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9651 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 0.0780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 1.7676 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 12 18 1 0 0 0 0 5 19 1 0 0 0 0 4 20 1 0 0 0 0 13 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 24 25 1 0 0 0 0 25 14 1 0 0 0 0 23 26 1 0 0 0 0 S SKP 8 ID FL1CACNR0001 KNApSAcK_ID C00007112 NAME 3',4'-Dihydrooxepino-6'-hydroxybutein CAS_RN 104668-91-9 FORMULA C20H18O6 EXACTMASS 354.110338308 AVERAGEMASS 354.35332 SMILES c(c(O)1)(O)ccc(C=CC(=O)c(c2O)c(O)cc(O3)c(CC=C(C)C3)2)c1 M END