Mol:FL3FACNP0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 30 0 0 0 0 0 0 0 0999 V2000 -1.6384 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5868 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2769 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0821 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8176 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7099 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 -1.1394 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 7 11 2 0 0 0 0 9 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 17 2 0 0 0 0 17 12 1 0 0 0 0 3 18 1 0 0 0 0 6 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 1 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 15 1 0 0 0 0 16 26 1 0 0 0 0 2 27 1 0 0 0 0 S SKP 8 ID FL3FACNP0001 KNApSAcK_ID C00004063 NAME Desmodol CAS_RN 68349-71-3 FORMULA C21H18O6 EXACTMASS 366.110338308 AVERAGEMASS 366.36402 SMILES O(c42)C(=CC(c2c(c(C)c(c43)OC(C=C3)(C)C)O)=O)c(c1)cc(c(O)c1)O M END