Mol:FL5FAANSS003
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 29 31 0 0 0 0 0 0 0 0999 V2000 -1.4042 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4042 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 0.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -1.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 0.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 0.4723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9441 1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 -0.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 -1.4544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 1.4543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0779 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 0.4872 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 -0.0565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9577 -1.3353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 -0.7915 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 8 18 1 0 0 0 0 3 19 1 0 0 0 0 15 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 1 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 18 26 1 0 0 0 0 S SKP 8 ID FL5FAANSS003 KNApSAcK_ID C00004947 NAME Kaempferol 3,7-di-O-sulfate CAS_RN 64291-85-6 FORMULA C15H10O12S2 EXACTMASS 445.961367164 AVERAGEMASS 446.3647 SMILES Oc(c3)ccc(c3)C(O1)=C(OS(O)(=O)=O)C(=O)c(c(O)2)c(cc(c2)OS(O)(=O)=O)1 M END