Mol:FLIAECGS0004
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 36 40 0 0 0 0 0 0 0 0999 V2000 -1.4949 0.8464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -0.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -0.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 0.5254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 0.8583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9384 -0.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3823 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 -1.1391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9036 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0063 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 0.6426 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2526 0.1856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7540 0.3795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2344 0.3738 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6225 0.7344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1318 0.5515 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.9858 0.8661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -0.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 -0.1001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -1.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -0.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 1.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6249 -0.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -1.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -2.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 4 1 0 0 0 0 2 10 1 0 0 0 0 10 11 2 0 0 0 0 11 5 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 1 0 0 0 22 21 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 1 1 0 0 0 0 16 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 17 1 0 0 0 0 24 31 1 0 0 0 0 31 32 1 0 0 0 0 10 33 1 0 0 0 0 33 34 1 0 0 0 0 11 35 1 0 0 0 0 35 36 1 0 0 0 0 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 31 32 M SBL 3 1 35 M SMT 3 CH2OH M SVB 3 35 -3.3313 1.4283 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 35 36 M SBL 2 1 39 M SMT 2 OCH3 M SVB 2 39 -0.822 -0.6025 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 33 34 M SBL 1 1 37 M SMT 1 OCH3 M SVB 1 37 -1.6529 -0.0247 S SKP 8 ID FLIAECGS0004 KNApSAcK_ID C00010134 NAME Isoplatycarpanetin 7-O-glucoside;Dipteryxine 7-O-glucoside CAS_RN - FORMULA C24H24O12 EXACTMASS 504.126776232 AVERAGEMASS 504.44016 SMILES c(C(=C5)C(c(c(O5)3)c(c(c(O[C@@H]([C@H]4O)OC(CO)[C@H](O)[C@@H]4O)c3)OC)OC)=O)(c2)cc(c1c2)OCO1 M END
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