Mol:FL5FAENSS001
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 27 29 0 0 0 0 0 0 0 0999 V2000 -2.2575 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2575 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7012 0.0841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -0.8794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 -0.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 0.0841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5886 -1.7014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5238 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -0.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5238 0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -1.7427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 0.1754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5475 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -1.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.0974 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -0.6079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.6411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 1.1911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 0.7786 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 16 18 1 0 0 0 0 19 3 1 0 0 0 0 1 20 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 8 21 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 26 27 M SBL 1 1 28 M SMT 1 OCH3 M SBV 1 28 -5.8743 4.8354 S SKP 8 ID FL5FAENSS001 KNApSAcK_ID C00004973 NAME Tamarixetin 3-O-sulfate CAS_RN 97736-73-7 FORMULA C16H12O10S EXACTMASS 396.015117294 AVERAGEMASS 396.32648000000006 SMILES COc(c3)c(O)cc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(O)c2)1 M END