Mol:FL5FECNSS005
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -2.0908 -2.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0348 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -1.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1431 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -1.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6729 -2.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 -0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2515 -1.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7813 -2.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -0.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 -2.1603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -1.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -2.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 -2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5399 -3.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 -2.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -0.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6953 -3.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -3.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7783 -0.8539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -0.7388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4568 -0.8005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4995 -1.2881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4094 -0.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -2.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 -3.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 -1.7161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 -1.1328 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 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 1 26 1 0 0 0 0 26 27 1 0 0 0 0 2 28 1 0 0 0 0 28 29 1 0 0 0 0 M STY 1 2 SUP M SLB 1 2 2 M SAL 2 2 28 29 M SBL 2 1 30 M SMT 2 OCH3 M SVB 2 30 -2.6107 -0.7253 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 SVB 1 28 -2.2725 0.4113 S SKP 8 ID FL5FECNSS005 KNApSAcK_ID C00004981 NAME Eupatolitin 3-O-sulfate CAS_RN 74552-02-6 FORMULA C17H14O11S EXACTMASS 426.02568198 AVERAGEMASS 426.35246000000006 SMILES COc(c3)c(OC)c(O)c(c32)C(=O)C(OS(O)(=O)=O)=C(O2)c(c1)cc(O)c(O)c1 M END
