Mol:FL1CBANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 27 0 0 0 0 0 0 0 0999 V2000 2.0085 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.9485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.9596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 0.9657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 0.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.9571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.5446 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 2 8 1 0 0 0 0 10 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 10 1 0 0 0 0 16 17 1 0 0 0 0 18 5 1 0 0 0 0 14 19 1 0 0 0 0 15 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 12 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 26 M SMT 1 OCH3 M SBV 1 26 -5.0399 4.3725 S SKP 8 ID FL1CBANI0001 KNApSAcK_ID C00007099 NAME Xanthohumol CAS_RN 569-83-5 FORMULA C21H22O5 EXACTMASS 354.146723814 AVERAGEMASS 354.39638 SMILES COc(c2)c(c(c(CC=C(C)C)c(O)2)O)C(=O)C=Cc(c1)ccc(O)c1 M END