Mol:FL5FADNSS005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 35 37 0 0 0 0 0 0 0 0999 V2000 -1.8150 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1461 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4544 0.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 -1.7586 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 -1.4779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7848 -2.1431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 0.2163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 0.2223 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 0.7118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2762 2.5817 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 3 1 0 0 0 0 1 19 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 21 22 1 0 0 0 0 20 22 1 0 0 0 0 8 20 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 26 27 1 0 0 0 0 25 27 1 0 0 0 0 15 25 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 30 31 1 0 0 0 0 19 31 1 0 0 0 0 16 34 1 0 0 0 0 34 35 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 34 35 M SBL 1 1 36 M SMT 1 OCH3 M SVB 1 36 1.8263 1.6886 S SKP 8 ID FL5FADNSS005 KNApSAcK_ID C00004972 NAME Isorhamnetin 3,7,4'-tri-O-sulfate CAS_RN 79175-00-1 FORMULA C16H12O16S3 EXACTMASS 555.928746406 AVERAGEMASS 556.45488 SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(c3)OS(O)(=O)=O)2)OS(O)(=O)=O M END