Mol:FL5FCANSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 26 28 0 0 0 0 0 0 0 0999 V2000 -2.0708 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0708 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1544 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -1.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5145 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -1.3892 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.9882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 -1.8346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3868 -1.7207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 0.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 1.6841 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 18 21 1 0 0 0 0 1 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 SVB 1 27 -2.4113 0.799 S SKP 8 ID FL5FCANSS001 KNApSAcK_ID C00004949 NAME Rhamnocitrin 3-O-sulfate CAS_RN 60889-06-7 FORMULA C16H12O9S EXACTMASS 380.020202672 AVERAGEMASS 380.32708 SMILES COc(c3)cc(O1)c(c(O)3)C(=O)C(OS(O)(=O)=O)=C1c(c2)ccc(O)c2 M END