Mol:FL5FECGS0008
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -1.1925 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1925 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -0.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 0.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 -1.0407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 1.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5888 1.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -0.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6362 -1.1820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 2.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 1.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 -1.4655 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3853 -2.0290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7705 -1.7899 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1772 -1.7835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6083 -1.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 -1.5779 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3611 -1.4174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 -2.0614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -2.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 -0.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -0.6562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8803 -0.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 0.2775 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 7 11 2 0 0 0 0 9 12 1 0 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 16 21 1 0 0 0 0 15 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 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 20 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 32 33 M SBL 2 1 35 M SMT 2 CH2OH M SVB 2 35 -2.5239 -0.8175 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 37 M SMT 1 OCH3 M SVB 1 37 -1.907 -0.1272 S SKP 8 ID FL5FECGS0008 KNApSAcK_ID C00005642 NAME Patuletin 5-glucoside CAS_RN 83086-28-6 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES COc(c(O[C@H](O4)[C@@H](O)[C@H]([C@H](C(CO)4)O)O)1)c(cc(O2)c1C(C(O)=C2c(c3)ccc(c3O)O)=O)O M END
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