Mol:FL5FFCNS0030
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 25 28 0 0 0 0 0 0 0 0999 V2000 -2.0023 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8897 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 0.7735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 0.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 0.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -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 6 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 1 1 0 0 0 0 16 22 1 0 0 0 0 15 23 1 0 0 0 0 8 24 1 0 0 0 0 24 25 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 27 M SMT 1 OCH3 M SVB 1 27 0.4331 -1.0033 S SKP 8 ID FL5FFCNS0030 KNApSAcK_ID C00005056 NAME Wharangin CAS_RN 571-73-3 FORMULA C17H12O8 EXACTMASS 344.05321735999996 AVERAGEMASS 344.27238 SMILES COC(C(=O)2)=C(Oc(c43)c(c(O)cc(OCO4)3)2)c(c1)cc(O)c(O)c1 M END
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