Mol:FL5FDGGS0003
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -3.7623 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6497 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 1.1791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3732 0.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 0.1061 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9841 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5522 -0.2431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -0.4055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4191 0.1061 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8510 -0.0562 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0854 0.6397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 0.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 -0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -1.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.8182 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 3 18 1 0 0 0 0 19 15 1 0 0 0 0 1 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 25 26 1 1 0 0 0 27 26 1 1 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 27 31 1 0 0 0 0 21 24 1 0 0 0 0 26 32 1 0 0 0 0 32 33 1 0 0 0 0 8 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 3.6588 -0.3726 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 -1.3382 -1.0246 S SKP 8 ID FL5FDGGS0003 KNApSAcK_ID C00005752 NAME Annulatin 3'-glucoside CAS_RN 31105-82-5 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES O(C)C(C1=O)=C(c(c3)cc(O[C@@H](C(O)4)O[C@H](CO)[C@@H](C4O)O)c(O)c(O)3)Oc(c2)c1c(cc2O)O M END
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