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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 /> -0.8261 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.8261 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.3257 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.1748 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.1748 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.3257 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6752 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.1757 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.1757 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6752 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.6758 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.2062 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.7365 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.7365 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.2062 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.6758 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.3257 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.2521 0.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6752 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.2664 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.1361 -0.8559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0<br /> -2.6307 -1.3614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.0097 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -1.2950 -1.0074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -1.8004 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.4215 -0.8559 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0<br /> -1.5932 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.7990 -1.9890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.6650 -1.0484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.6025 0.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 4.4685 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.4035 -0.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.1512 -0.1059 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 /> 9 11 1 0 0 0 0<br /> 11 12 2 0 0 0 0<br /> 12 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 11 1 0 0 0 0<br /> 3 17 1 0 0 0 0<br /> 1 18 1 0 0 0 0<br /> 7 19 2 0 0 0 0<br /> 14 20 1 0 0 0 0<br /> 21 22 1 1 0 0 0<br /> 22 23 1 1 0 0 0<br /> 24 23 1 1 0 0 0<br /> 24 25 1 0 0 0 0<br /> 25 26 1 0 0 0 0<br /> 26 21 1 0 0 0 0<br /> 23 27 1 0 0 0 0<br /> 22 28 1 0 0 0 0<br /> 24 2 1 0 0 0 0<br /> 21 29 1 0 0 0 0<br /> 13 30 1 0 0 0 0<br /> 30 31 1 0 0 0 0<br /> 26 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 -2.4735 -0.4575<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 2.9092 0.2991<br /> S SKP 8<br /> ID FL3FADCS0001<br /> KNApSAcK_ID C00001058<br /> NAME Isoscoparin<br /> CAS_RN 20013-23-4<br /> FORMULA C22H22O11<br /> EXACTMASS 462.116211546<br /> AVERAGEMASS 462.40348000000006<br /> SMILES O(c23)C(=CC(=O)c(c(c([C@@H]([C@@H](O)4)OC([C@@H]([C@@H]4O)O)CO)c(O)c3)O)2)c(c1)cc(c(c1)O)OC<br /> M END<br /> &lt;/pre&gt;</div>

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