Mol:FL5FECGS0009
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 38 0 0 0 0 0 0 0 0999 V2000 -0.6003 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3149 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -1.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -0.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 -0.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6014 -0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 -0.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0672 -0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3772 0.9693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -0.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 -0.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3148 -0.7269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 0.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1201 -0.0013 0.0000 O 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 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 7 11 2 0 0 0 0 9 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 1 18 1 0 0 0 0 8 19 1 0 0 0 0 3 20 1 0 0 0 0 16 21 1 0 0 0 0 15 22 1 0 0 0 0 23 24 1 1 0 0 0 24 25 1 1 0 0 0 26 25 1 1 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 23 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 18 1 0 0 0 0 2 32 1 0 0 0 0 32 33 1 0 0 0 0 28 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 32 33 M SBL 1 1 35 M SMT 1 ^OCH3 M SBV 1 35 -7.1269 4.2880 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 34 35 M SBL 2 1 37 M SMT 2 CH2OH M SBV 2 37 -6.1797 4.7434 S SKP 8 ID FL5FECGS0009 KNApSAcK_ID C00005643 NAME Patuletin 7-galactoside CAS_RN 146396-37-4 FORMULA C22H22O13 EXACTMASS 494.10604078999995 AVERAGEMASS 494.40228 SMILES COc(c1OC(C(O)4)OC(CO)C(C4O)O)c(c(C2=O)c(OC(c(c3)ccc(c3O)O)=C2O)c1)O M END