Mol:FLIFWXNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 33 0 0 0 0 0 0 0 0999 V2000 -1.6543 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.3158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 0.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -1.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7218 0.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -0.9579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 0.6478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 -2.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5477 -2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -1.4620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6543 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 1.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 0.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 2.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 1.4461 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 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 1 0 0 0 0 12 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 11 2 0 0 0 0 7 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 9 1 0 0 0 0 1 2 1 0 0 0 0 13 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 6 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 1 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 S SKP 8 ID FLIFWXNP0001 KNApSAcK_ID C00009600 NAME Dehydromillettone;6a,12a-Didehydromillettone CAS_RN 43016-04-2 FORMULA C22H16O6 EXACTMASS 376.094688244 AVERAGEMASS 376.35884000000004 SMILES c(c62)(C(=C3CO6)C(c(c5)c(c(C=4)c(c5)OC(C4)(C)C)O3)=O)cc(c(c2)1)OCO1 M END