Mol:FL5FADNSS004
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 31 33 0 0 0 0 0 0 0 0999 V2000 -2.5369 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.1597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.1249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3784 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8114 1.1069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 0.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -1.7018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 0.0926 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 -1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -2.2149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -1.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8484 -1.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 1.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 1.2986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 1.7423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6743 0.8058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 1.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 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 16 30 1 0 0 0 0 30 31 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 30 31 M SBL 1 1 32 M SMT 1 OCH3 M SVB 1 32 1.1044 1.6886 S SKP 8 ID FL5FADNSS004 KNApSAcK_ID C00004971 NAME Isorhamnetin 3,4'-di-O-sulfate CAS_RN 110209-95-5 FORMULA C16H12O13S2 EXACTMASS 475.97193185000003 AVERAGEMASS 476.39068000000003 SMILES COc(c1)c(ccc1C(O2)=C(OS(O)(=O)=O)C(=O)c(c(O)3)c(cc(O)c3)2)OS(O)(=O)=O M END