Mol:FLIACAGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 32 35 0 0 0 0 0 0 0 0999 V2000 -1.1372 1.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 1.4279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 0.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 1.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -0.5285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 -0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 0.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 0.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 -0.8468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -0.5496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -0.9827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1724 -1.4398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6738 -1.2459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1542 -1.2516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5423 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0516 -1.0739 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3591 -1.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 1.7255 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 -0.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 0.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 3 1 0 0 0 0 1 9 1 0 0 0 0 9 10 2 0 0 0 0 10 4 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 12 1 0 0 0 0 15 18 1 0 0 0 0 10 19 1 0 0 0 0 20 21 1 1 0 0 0 21 22 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 20 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 19 1 0 0 0 0 1 29 1 0 0 0 0 29 30 1 0 0 0 0 25 31 1 0 0 0 0 31 32 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 31 32 M SBL 2 1 34 M SMT 2 CH2OH M SVB 2 34 -2.2572 -0.1573 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 29 30 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 -1.4944 1.7255 S SKP 8 ID FLIACAGS0002 KNApSAcK_ID C00010167 NAME Prunetin 5-O-glucoside;Prunetinoside CAS_RN 89595-66-4 FORMULA C22H22O10 EXACTMASS 446.121296924 AVERAGEMASS 446.40408 SMILES [C@@H](Oc(c32)cc(OC)cc(OC=C(c(c4)ccc(c4)O)C3=O)2)([C@@H](O)1)OC(CO)[C@@H]([C@@H]1O)O M END