Mol:FL7AADGL0029
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 47 51 0 0 0 0 0 0 0 0999 V2000 -2.1032 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1032 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 1.5969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 -0.0531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.5969 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 1.5312 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 2.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6832 1.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -0.8158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 1.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9008 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4882 -1.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -1.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 -1.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -0.6692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1073 -0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7441 -0.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 -1.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8613 -1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -2.0998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.3102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -1.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -0.9821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7757 -1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0229 -2.8702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3901 -2.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0804 -1.3452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 -1.6256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 0.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 0.7353 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 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 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 14 17 1 0 0 0 0 1 18 1 0 0 0 0 3 19 1 0 0 0 0 8 20 1 0 0 0 0 13 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 19 26 1 0 0 0 0 34 35 1 1 0 0 0 35 36 1 1 0 0 0 37 36 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 34 1 0 0 0 0 36 40 1 0 0 0 0 34 41 1 0 0 0 0 35 42 1 0 0 0 0 39 43 1 0 0 0 0 43 44 1 0 0 0 0 37 20 1 0 0 0 0 30 45 1 0 0 0 0 45 46 2 0 0 0 0 45 47 1 0 0 0 0 S SKP 8 ID FL7AADGL0029 KNApSAcK_ID C00014857 NAME Peonidin 3-glucoside-5-(6''-acetylglucoside) CAS_RN - FORMULA C30H35O17 EXACTMASS 667.187424694 AVERAGEMASS 667.5887 SMILES OC(C1O)C(O)C(COC(C)=O)OC(Oc(c52)cc(O)cc2[o+1]c(c(c5)OC(O4)C(C(O)C(O)C4CO)O)c(c3)cc(OC)c(O)c3)1 M END
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