Mol:FL63ACNS0023
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 31 34 0 0 0 0 0 0 0 0999 V2000 -1.9479 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9479 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 1.0335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.2102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 1.0335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 1.0333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 1.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 1.6284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 2.5713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -0.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 1.9426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.1545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -1.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -2.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -2.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 -1.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -1.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 -0.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4093 -0.8317 0.0000 O 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 1 11 1 0 0 0 0 9 12 1 6 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 16 18 1 0 0 0 0 8 19 1 1 0 0 0 15 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 28 30 1 0 0 0 0 3 31 1 0 0 0 0 S SKP 8 ID FL63ACNS0023 KNApSAcK_ID C00008897 NAME Catechin 3-O-(1,6-dihydroxy-2-cyclohexene-1-carboxylate) CAS_RN 99257-73-5 FORMULA C22H22O9 EXACTMASS 430.126382302 AVERAGEMASS 430.40468000000004 SMILES c(c1)(O)cc(O3)c(CC(C3c(c4)ccc(c4O)O)OC(=O)C(O)(C=2)C(O)CCC2)c(O)1 M END
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