Mol:FLIAAEGS0002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 39 42 0 0 0 0 0 0 0 0999 V2000 -1.4594 0.3062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -0.0149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2093 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -0.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 -0.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 0.3182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9029 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3468 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -1.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.6502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -0.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5633 0.1025 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2170 -0.3546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7184 -0.1607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1988 -0.1664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5869 0.1942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 0.0113 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.0084 0.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -0.7849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4328 -0.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -1.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 1.2793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 1.7588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 1.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 1.4690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 2.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9786 2.2309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -0.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 -2.1502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 -2.6503 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 24 28 1 0 0 0 0 22 1 1 0 0 0 0 11 29 1 0 0 0 0 30 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 2 0 0 0 0 17 37 1 0 0 0 0 16 38 1 0 0 0 0 38 39 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 38 39 M SBL 2 1 41 M SMT 2 OCH3 M SVB 2 41 3.2359 -1.8564 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 3 33 35 34 M SBL 1 1 36 M SMT 1 COOH M SVB 1 36 -1.9798 1.873 S SKP 8 ID FLIAAEGS0002 KNApSAcK_ID C00010144 NAME Pratensein 7-O-(6''-malonylglucoside) CAS_RN 92632-65-0 FORMULA C25H24O14 EXACTMASS 548.116605476 AVERAGEMASS 548.44966 SMILES O=C(CC(O)=O)OCC([C@H](O)4)O[C@H]([C@H]([C@H]4O)O)Oc(c1)cc(O2)c(C(=O)C(c(c3)cc(c(c3)OC)O)=C2)c1O M END