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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 /> -0.9702 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.9702 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.4138 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.1425 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.1425 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.4138 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6988 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.2551 -0.4695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.2551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6988 0.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.4138 -1.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.5262 0.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.8156 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.3444 0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.8731 0.5169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.8731 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.3444 1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.8156 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.4018 1.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.2195 -1.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.4817 -1.0027 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.1704 -0.7587 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0<br /> -2.4326 -0.2884 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0<br /> -2.9497 -0.4270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0<br /> -2.4817 -0.6870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0<br /> -2.9497 0.0701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.6169 0.3995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.6939 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.6988 -1.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.7391 0.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 4.6051 -0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.4672 -0.5171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -4.1070 -1.2857 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 /> 3 11 1 0 0 0 0<br /> 1 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 /> 21 20 1 1 0 0 0<br /> 21 22 1 0 0 0 0<br /> 22 23 1 0 0 0 0<br /> 23 24 1 0 0 0 0<br /> 24 25 1 1 0 0 0<br /> 25 20 1 1 0 0 0<br /> 24 26 1 0 0 0 0<br /> 23 27 1 0 0 0 0<br /> 22 28 1 0 0 0 0<br /> 21 2 1 0 0 0 0<br /> 7 29 2 0 0 0 0<br /> 15 30 1 0 0 0 0<br /> 30 31 1 0 0 0 0<br /> 25 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 -2.9341 -0.7019<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 3.0446 0.3107<br /> S SKP 8<br /> ID FL3FADCS0002<br /> KNApSAcK_ID C00006128<br /> NAME (-)-Isoscoparin<br /> CAS_RN 89759-25-1<br /> FORMULA C22H22O11<br /> EXACTMASS 462.116211546<br /> AVERAGEMASS 462.40348000000006<br /> SMILES O(c23)C(=CC(=O)c(c(c([C@H](C(O)4)O[C@H]([C@H](C4O)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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