Mol:FL3FEANSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 30 32 0 0 0 0 0 0 0 0999 V2000 -1.0717 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -1.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 0.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 -1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9296 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3901 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0401 1.8563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2151 1.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 0.6188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2151 0.6188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 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 1 0 0 0 0 5 7 1 0 0 0 0 1 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 2 1 0 0 0 0 7 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 7 1 0 0 0 0 3 17 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 14 21 1 0 0 0 0 19 22 1 0 0 0 0 26 23 2 0 0 0 0 26 24 2 0 0 0 0 26 25 1 0 0 0 0 21 26 1 0 0 0 0 30 27 2 0 0 0 0 30 28 2 0 0 0 0 30 29 1 0 0 0 0 18 30 1 0 0 0 0 S SKP 8 ID FL3FEANSS003 KNApSAcK_ID C00010274 NAME Hispidulin 7,4'-disulfate CAS_RN 111509-38-7 FORMULA C16H12O12S2 EXACTMASS 459.977017228 AVERAGEMASS 460.39128 SMILES COc(c(O)1)c(cc(O2)c(C(=O)C=C2c(c3)ccc(c3)OS(O)(=O)=O)1)OS(O)(=O)=O M END