Mol:FLNAQUNI0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 35 37 0 0 0 0 0 0 0 0999 V2000 -0.5870 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 0.7137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 -0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -0.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -0.2733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 0.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 0.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -2.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 0.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -1.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 0.3925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 -1.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 0.7136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5511 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 1.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 1.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 2.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0501 2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6312 1.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 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 10 18 1 0 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 1 25 2 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 34 1 0 0 0 0 31 35 1 0 0 0 0 S SKP 8 ID FLNAQUNI0001 KNApSAcK_ID C00010251 NAME Calofloride CAS_RN 88640-45-3 FORMULA C30H36O5 EXACTMASS 476.256274262 AVERAGEMASS 476.60384000000005 SMILES C(C)(C)=CCC(C(=O)3)(C(=C(C(O)=C3C(C(C)CC)=O)1)OC(=O)CC(c(c2)cccc2)1)CC=C(C)C M END
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