Mol:FL1CDANI0001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 28 0 0 0 0 0 0 0 0999 V2000 2.0085 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1211 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 0.8097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 -0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.4749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3656 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 0.8159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -0.1413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -1.0983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6774 0.8097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5747 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.8072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 0.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 1.1156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3282 1.9816 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 15 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 12 24 1 0 0 0 0 24 25 1 0 0 0 0 14 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 26 27 M SBL 2 1 27 M SMT 2 OCH3 M SVB 2 27 -1.8281 1.1156 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 24 25 M SBL 1 1 25 M SMT 1 OCH3 M SVB 1 25 0.172 0.8072 S SKP 8 ID FL1CDANI0001 KNApSAcK_ID C00007100 NAME 4'-O-Methylxanthohumol CAS_RN 123316-63-2 FORMULA C22H24O5 EXACTMASS 368.162373878 AVERAGEMASS 368.42296000000005 SMILES c(c(C(=O)C=Cc(c2)ccc(O)c2)1)(O)c(c(cc(OC)1)OC)CC=C(C)C M END