Mol:FL5FAAGLS002
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 36 39 0 0 0 0 0 0 0 0999 V2000 -3.7370 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6244 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -0.3759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 0.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 0.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -1.1979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1782 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 1.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9557 1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8637 -0.9261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -0.8931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 -0.4347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -0.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -0.1821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -0.6069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 -1.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.1154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -0.6199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -1.5696 0.0000 O 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 19 20 1 0 0 0 0 20 21 1 1 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 19 25 1 0 0 0 0 24 26 1 0 0 0 0 23 27 1 0 0 0 0 20 18 1 0 0 0 0 18 8 1 0 0 0 0 22 21 1 1 0 0 0 15 28 1 0 0 0 0 3 29 1 0 0 0 0 1 30 1 0 0 0 0 22 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 2 0 0 0 0 S SKP 8 ID FL5FAAGLS002 KNApSAcK_ID C00006064 NAME Kaempferol 3-beta-(6''-sulfatoglucoside) CAS_RN 85290-34-2 FORMULA C21H20O14S EXACTMASS 528.057376038 AVERAGEMASS 528.4411 SMILES C(C(COS(O)(=O)=O)1)(O)C(C(C(OC(C(=O)3)=C(Oc(c4)c3c(cc(O)4)O)c(c2)ccc(O)c2)O1)O)O M END