Mol:FL4DALNF0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 30 0 0 0 0 0 0 0 0999 V2000 -1.1399 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 0.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -0.7636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 -0.4629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 0.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 -1.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5327 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9983 1.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 0.3244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -0.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 -0.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0436 -0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 0.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 3 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 4 1 0 0 0 0 9 11 1 1 0 0 0 7 12 2 0 0 0 0 11 13 2 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 17 2 0 0 0 0 17 11 1 0 0 0 0 8 18 1 1 0 0 0 15 19 1 0 0 0 0 2 20 1 0 0 0 0 6 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 1 1 0 0 0 0 22 24 1 6 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 17 27 1 0 0 0 0 S SKP 8 ID FL4DALNF0002 KNApSAcK_ID C00008626 NAME Shuterone B CAS_RN 105454-03-3 FORMULA C20H18O7 EXACTMASS 370.10525293 AVERAGEMASS 370.35272 SMILES c(c1O)c(O)ccc1C(O2)C(C(c(c(O)3)c2cc(O4)c3CC4C(C)=C)=O)O M END