Mol:FL2F1ANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 37 0 0 0 0 0 0 0 0999 V2000 -2.5417 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 -0.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9889 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4746 0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 -0.0411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 -0.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0404 -2.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 0.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 0.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0413 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 0.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 1.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4753 2.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5021 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0154 -0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -0.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 -1.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -0.4329 0.0000 C 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 4 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 5 1 0 0 0 0 9 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 9 17 1 1 0 0 0 1 18 1 0 0 0 0 7 19 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 14 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 26 15 1 0 0 0 0 13 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 S SKP 8 ID FL2F1ANI0001 KNApSAcK_ID C00001005 NAME Sophoranone;(-)-Sophoranone CAS_RN 23057-55-8 FORMULA C30H36O4 EXACTMASS 460.26135963999997 AVERAGEMASS 460.60444 SMILES C(C=C(C)C)c(c13)c(ccc1C(=O)CC([H])(O3)c(c2)cc(CC=C(C)C)c(O)c2CC=C(C)C)O M END