Mol:FL2FBANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -1.9452 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9452 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8326 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -0.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -0.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -0.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -0.3618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -0.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 0.6203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2763 -1.8628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -0.0139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -1.8921 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 1 2 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 5 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 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 11 1 0 0 0 0 7 17 2 0 0 0 0 18 1 1 0 0 0 0 14 19 1 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 3 25 1 0 0 0 0 25 26 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 25 26 M SBL 1 1 27 M SMT 1 OCH3 M SBV 1 27 -9.0807 3.1552 S SKP 8 ID FL2FBANI0001 KNApSAcK_ID C00008246 NAME Isoxanthohumol(Sophora) CAS_RN 70872-29-6 FORMULA C21H22O5 EXACTMASS 354.146723814 AVERAGEMASS 354.39638 SMILES COc(c3)c(C(=O)2)c(c(CC=C(C)C)c(O)3)OC(C2)c(c1)ccc(O)c1 M END