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<p></p> <p><b>New page</b></p><div>&lt;pre&gt;<br /> <br /> Copyright: ARM project http://www.metabolome.jp/<br /> 33 36 0 0 0 0 0 0 0 0999 V2000<br /> -1.1252 0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.5689 0.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.0126 0.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.5435 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.5435 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.1202 -0.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.6970 -0.1362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.6970 0.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.1202 0.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.5687 -0.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.0126 -0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.1202 -1.1346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.2733 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.2733 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.8246 -1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.3760 -1.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.3760 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.8246 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.2291 0.6471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0<br /> -2.8829 0.1900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.3843 0.3839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -1.8646 0.3782 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.2528 0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.7621 0.5559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0<br /> -3.9273 0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.4226 0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.0986 -0.0956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.9273 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.0231 -1.0741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.2654 1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.7019 2.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.7003 0.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.8697 1.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1 2 1 0 0 0 0<br /> 2 3 2 0 0 0 0<br /> 3 4 1 0 0 0 0<br /> 4 5 2 0 0 0 0<br /> 5 6 1 0 0 0 0<br /> 6 7 1 0 0 0 0<br /> 7 8 2 0 0 0 0<br /> 8 9 1 0 0 0 0<br /> 9 4 1 0 0 0 0<br /> 2 10 1 0 0 0 0<br /> 10 11 2 0 0 0 0<br /> 11 5 1 0 0 0 0<br /> 6 12 2 0 0 0 0<br /> 7 13 1 0 0 0 0<br /> 13 14 2 0 0 0 0<br /> 14 15 1 0 0 0 0<br /> 15 16 2 0 0 0 0<br /> 16 17 1 0 0 0 0<br /> 17 18 2 0 0 0 0<br /> 18 13 1 0 0 0 0<br /> 19 20 1 1 0 0 0<br /> 20 21 1 1 0 0 0<br /> 22 21 1 1 0 0 0<br /> 22 23 1 0 0 0 0<br /> 23 24 1 0 0 0 0<br /> 24 19 1 0 0 0 0<br /> 19 25 1 0 0 0 0<br /> 20 26 1 0 0 0 0<br /> 21 27 1 0 0 0 0<br /> 22 1 1 0 0 0 0<br /> 16 28 1 0 0 0 0<br /> 11 29 1 0 0 0 0<br /> 3 30 1 0 0 0 0<br /> 30 31 1 0 0 0 0<br /> 24 32 1 0 0 0 0<br /> 32 33 1 0 0 0 0<br /> M STY 1 2 SUP<br /> M SLB 1 2 2<br /> M SAL 2 2 32 33<br /> M SBL 2 1 35<br /> M SMT 2 CH2OH<br /> M SVB 2 35 -2.5044 0.8951<br /> M STY 1 1 SUP<br /> M SLB 1 1 1<br /> M SAL 1 2 30 31<br /> M SBL 1 1 33<br /> M SMT 1 OCH3<br /> M SVB 1 33 0.2654 1.4239<br /> S SKP 8<br /> ID FLIAFAGS0001<br /> KNApSAcK_ID C00010172<br /> NAME Isotectorigenin 7-O-glucoside<br /> CAS_RN 13431-07-7<br /> FORMULA C22H22O11<br /> EXACTMASS 462.116211546<br /> AVERAGEMASS 462.40348000000006<br /> SMILES c(c1C(C2=O)=COc(c(OC)3)c2c(O)cc3O[C@@H]([C@@H](O)4)OC(CO)[C@@H]([C@@H]4O)O)cc(cc1)O<br /> M END<br /> &lt;/pre&gt;</div>

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