Mol:FL2FCEGS0001
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 34 37 0 0 0 0 0 0 0 0999 V2000 -1.8472 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8472 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7346 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 0.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -0.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.2890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1783 0.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 0.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 1.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 -1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 2.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.3167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9622 -1.5678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6160 -2.0248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1174 -1.8309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5977 -1.8366 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9859 -1.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 -1.6589 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.4074 -1.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -2.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -2.3105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 0.9078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 1.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6349 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 1.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 -0.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 -0.7641 0.0000 O 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 1 0 0 0 0 9 10 1 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 7 17 2 0 0 0 0 18 15 1 0 0 0 0 3 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 14 31 1 0 0 0 0 31 32 1 0 0 0 0 25 33 1 0 0 0 0 33 34 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 33 34 M SBL 3 1 36 M SMT 3 CH2OH M SVB 3 36 -2.7648 -0.9318 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 OCH3 M SVB 2 34 2.6349 1.592 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -2.2044 0.9078 S SKP 8 ID FL2FCEGS0001 KNApSAcK_ID C00008301 NAME Persiconin CAS_RN 28978-03-2 FORMULA C23H26O11 EXACTMASS 478.147511674 AVERAGEMASS 478.44594 SMILES C(C3=O)C(c(c4)ccc(c4O)OC)Oc(c31)cc(OC)cc(O[C@@H]([C@@H](O)2)OC(CO)[C@@H]([C@@H]2O)O)1 M END
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