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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 /> 35 38 0 0 0 0 0 0 0 0999 V2000<br /> -0.7799 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.7799 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.2236 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.3327 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.3327 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.2236 0.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8890 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.4453 -0.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.4453 0.3454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8890 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8890 -1.1189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.2236 -1.2602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.1252 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.7114 0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.2976 0.7696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.2976 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.7114 1.7850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.1252 1.4465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.8835 1.7848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.3332 -0.5414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0<br /> -2.8176 -1.1189 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.3020 -0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -1.6007 -0.8921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.0957 -0.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.6526 -0.7064 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0<br /> -3.8835 -0.8591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.4600 -1.2014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.3360 0.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.9926 -1.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.7114 2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.9926 -2.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.5190 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.6014 -2.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.8345 0.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.7929 0.3424 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 1 2 0 0 0 0<br /> 4 7 1 0 0 0 0<br /> 7 8 1 0 0 0 0<br /> 8 9 2 0 0 0 0<br /> 9 10 1 0 0 0 0<br /> 10 5 1 0 0 0 0<br /> 7 11 2 0 0 0 0<br /> 3 12 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 /> 9 13 1 0 0 0 0<br /> 16 19 1 0 0 0 0<br /> 20 21 1 1 0 0 0<br /> 21 22 1 1 0 0 0<br /> 23 22 1 1 0 0 0<br /> 23 24 1 0 0 0 0<br /> 24 25 1 0 0 0 0<br /> 25 20 1 0 0 0 0<br /> 20 26 1 0 0 0 0<br /> 21 27 1 0 0 0 0<br /> 2 23 1 0 0 0 0<br /> 1 28 1 0 0 0 0<br /> 22 29 1 0 0 0 0<br /> 17 30 1 0 0 0 0<br /> 29 31 1 0 0 0 0<br /> 31 32 1 0 0 0 0<br /> 31 33 2 0 0 0 0<br /> 25 34 1 0 0 0 0<br /> 34 35 1 0 0 0 0<br /> M STY 1 1 SUP<br /> M SLB 1 1 1<br /> M SAL 1 2 34 35<br /> M SBL 1 1 37<br /> M SMT 1 CH2OH<br /> M SVB 1 37 -2.8345 0.0568<br /> S SKP 8<br /> ID FL3FACCS0009<br /> KNApSAcK_ID C00006143<br /> NAME Isoorientin 2''-acetate;2''-O-Acetylisoorientin<br /> CAS_RN 131508-00-4<br /> FORMULA C23H22O12<br /> EXACTMASS 490.111126168<br /> AVERAGEMASS 490.41358<br /> SMILES C(C(=O)3)=C(c(c4)ccc(c4O)O)Oc(c31)cc(O)c([C@@H]([C@@H](OC(C)=O)2)OC([C@@H]([C@@H]2O)O)CO)c(O)1<br /> M END<br /> &lt;/pre&gt;</div>

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