Mol:FL5FECNSS002
From Metabolomics.JP
<pre> Copyright: ARM project http://www.metabolome.jp/ 28 30 0 0 0 0 0 0 0 0999 V2000 -1.8962 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 0.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -1.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.8290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 0.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2273 -1.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 -0.1929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 0.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0191 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 1.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 -1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 1.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 -1.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -1.0676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -1.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 -1.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 -0.7376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -1.1501 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 15 19 1 0 0 0 0 16 20 1 0 0 0 0 1 21 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 8 22 1 0 0 0 0 23 26 1 0 0 0 0 2 27 1 0 0 0 0 27 28 1 0 0 0 0 M STY 1 1 SUP M SLB 1 1 1 M SAL 1 2 27 28 M SBL 1 1 29 M SMT 1 ^OCH3 M SBV 1 29 -6.7522 4.5248 S SKP 8 ID FL5FECNSS002 KNApSAcK_ID C00004978 NAME Patuletin 3-O-sulfate CAS_RN 74545-44-1 FORMULA C16H12O11S EXACTMASS 412.010031916 AVERAGEMASS 412.32588 SMILES COc(c(O)3)c(O)c(c(c3)2)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1 M END
</pre>