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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 /> -0.6475 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.6475 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.1470 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.3534 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.3534 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.1470 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8539 -0.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.3543 -0.3613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.3543 0.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8539 0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.8544 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.3848 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.9151 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.9151 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 2.3848 1.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> 1.8544 1.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.1470 -1.2277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 0.8539 -1.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.4450 1.4236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.9575 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.4521 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.8311 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.1164 -1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.6218 -0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.2428 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.4146 -1.4239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.1019 -1.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.4450 -1.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> 3.4450 0.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -1.0459 1.0410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0<br /> -0.2490 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -2.2949 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0<br /> -3.0917 -0.2440 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 /> 7 18 2 0 0 0 0<br /> 14 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 /> 22 26 1 0 0 0 0<br /> 21 27 1 0 0 0 0<br /> 23 2 1 0 0 0 0<br /> 20 28 1 0 0 0 0<br /> 13 29 1 0 0 0 0<br /> 1 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 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 SBV 1 33 -7.8584 5.0628<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 SBV 2 35 -7.5119 4.6369<br /> S SKP 8<br /> ID FL3FCCCS0001<br /> KNApSAcK_ID C00001102<br /> NAME Swertiajaponin;Leucanthoside;6-beta-D-glucopyranosyl-3',4',5-trihydroxy-7-methoxyflavone<br /> CAS_RN 6980-25-2<br /> FORMULA C22H22O11<br /> EXACTMASS 462.116211546<br /> AVERAGEMASS 462.40348000000006<br /> SMILES C(C(=O)2)=C(Oc(c3)c2c(O)c(C(O4)C(O)C(C(C4CO)O)O)c3OC)c(c1)ccc(c1O)O<br /> M END<br /> &lt;/pre&gt;</div>

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