Mol:FL5FDANI0003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -1.1306 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0946 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 0.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -0.8121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -1.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3514 -0.4918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3503 -1.1318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9606 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8266 -1.4911 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 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 18 1 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 3 24 1 0 0 0 0 15 25 1 0 0 0 0 21 26 1 0 0 0 0 8 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 OCH3 M SVB 1 29 1.3049 -0.6761 S SKP 8 ID FL5FDANI0003 KNApSAcK_ID C00004997 NAME Topazolin hydrate;5,7-Dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-3-methoxy-4H-1-benzopyran-4-one CAS_RN 109605-84-7 FORMULA C21H22O7 EXACTMASS 386.136553058 AVERAGEMASS 386.39518 SMILES O(C(c(c3)ccc(O)c3)=2)c(c1C(C2OC)=O)cc(c(CCC(C)(C)O)c1O)O M END