Mol:FLIAAANP0005
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 33 0 0 0 0 0 0 0 0999 V2000 -1.4862 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2951 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4847 -1.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -1.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 -1.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5988 -0.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 -1.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 0.4099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0789 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -2.1203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 1.7995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9299 2.1206 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 8 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 7 17 2 0 0 0 0 3 18 1 0 0 0 0 1 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 2 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 14 25 1 0 0 0 0 6 26 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 S SKP 8 ID FLIAAANP0005 KNApSAcK_ID C00009514 NAME Warangalone;Scandenone CAS_RN 4449-55-2 FORMULA C25H24O5 EXACTMASS 404.162373878 AVERAGEMASS 404.45506 SMILES c(c43)(O)c(c(c(CC=C(C)C)c3OC(C=C4)(C)C)2)C(C(=CO2)c(c1)ccc(c1)O)=O M END
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