Mol:FL5FFGNS0005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -2.3202 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 0.1452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 -1.6403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 -0.1822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 0.1451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 -1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 1.7816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.1270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4859 0.7182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -1.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -0.3549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -0.8550 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 1 18 1 0 0 0 0 3 19 1 0 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 21 22 1 0 0 0 0 6 23 1 0 0 0 0 23 24 1 0 0 0 0 8 25 1 0 0 0 0 25 26 1 0 0 0 0 14 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 4 SUP M SLB 1 4 4 M SAL 4 2 27 28 M SBL 4 1 29 M SMT 4 OCH3 M SVB 4 29 1.8046 -0.0612 M STY 1 3 SUP M SLB 1 3 3 M SAL 3 2 25 26 M SBL 3 1 27 M SMT 3 OCH3 M SVB 3 27 0.1038 -1.0246 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 23 24 M SBL 2 1 25 M SMT 2 OCH3 M SVB 2 25 -1.4859 0.7182 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 21 22 M SBL 1 1 23 M SMT 1 OCH3 M SVB 1 23 2.1618 1.127 S SKP 8 ID FL5FFGNS0005 KNApSAcK_ID C00004845 NAME Hibiscetin 3,8,3',4'-tetramethyl ether CAS_RN 21634-47-9 FORMULA C19H18O9 EXACTMASS 390.095082174 AVERAGEMASS 390.34082 SMILES c(c1OC)(O)cc(c(C2=O)c(OC(c(c3)cc(c(OC)c(O)3)OC)=C2OC)1)O M END