Mol:FL5FG9NI0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -0.3644 -1.6415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -2.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -0.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 -0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -0.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7818 -0.7963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7897 -1.6645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -2.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -2.8709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2154 -0.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2178 0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5023 0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7878 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0796 -2.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4962 -0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 -2.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7505 -2.0866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4539 -1.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -1.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7386 1.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 2.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 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 2 1 0 0 0 0 7 5 1 0 0 0 0 2 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 1 2 0 0 0 0 3 12 2 0 0 0 0 7 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 7 1 0 0 0 0 11 18 1 0 0 0 0 9 19 1 0 0 0 0 8 20 1 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 4 23 1 0 0 0 0 23 24 1 0 0 0 0 22 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 27 30 1 0 0 0 0 S SKP 8 ID FL5FG9NI0001 KNApSAcK_ID C00013544 NAME (2E)-5,7-Dihydroxy-3,6-dimethoxy-4-oxo-2-phenyl-4H-1-benzopyran-8-yl ester 2-methyl-2-butenoic acid CAS_RN 221231-21-6 FORMULA C22H20O8 EXACTMASS 412.11581761599996 AVERAGEMASS 412.3894 SMILES COc(c1O)c(O)c(C(=O)2)c(OC(c(c3)cccc3)=C(OC)2)c(OC(C(C)=CC)=O)1 M END
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