1.0 2011-09-21 01:49:47 UTC 2017-04-03 04:56:47 UTC FDB029078 Epigallocatechin 3-sulfate A human metabolite taken as a putative food compound of mammalian origin [HMDB] (-)-Epigallocatechin 3-O-sulfate EACSul Epigallocatechin 3-sulfate C15H13O10S 385.323 385.022942326 (2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate (2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate 970-74-1 OC1=CC2=C(O[C@@H]([C@@H](C2)OS([O-])(=O)=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C15H14O10S/c16-8-1-6-4-12(25-26(21,22)23)15(24-14(6)11(19)5-8)7-2-9(17)13(20)10(18)3-7/h1-3,5,12,15-20H,4H2,(H,21,22,23)/p-1/t12-,15-/m1/s1 PFNBTZIECYHRTC-IUODEOHRSA-M belongs to the class of organic compounds known as 3-sulfated flavonoids. These are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. 3-sulfated flavonoids Organic compounds Phenylpropanoids and polyketides Flavonoids Sulfated flavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 6-hydroxyflavonoids 8-hydroxyflavonoids Alkyl aryl ethers Alkyl sulfates Benzene and substituted derivatives Flavan-3-ols Hydrocarbon derivatives Organic anions Organic oxides Oxacyclic compounds Polyols Pyrogallols and derivatives Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-sulfated flavonoid 4'-hydroxyflavonoid 6-hydroxyflavonoid 8-hydroxyflavonoid Alkyl aryl ether Alkyl sulfate Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Chromane Ether Flavan Flavan-3-ol Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic anion Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Pyrogallol derivative Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Solid logp 1.20 ALOGPS logs -2.06 ALOGPS solubility 3.54e+00 g/l ALOGPS logp 1.55 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (2R,3R)-6,8-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl sulfate ChemAxon average_mass 385.323 ChemAxon mono_mass 385.022942326 ChemAxon smiles OC1=CC2=C(O[C@@H]([C@@H](C2)OS([O-])(=O)=O)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 ChemAxon formula C15H13O10S ChemAxon inchi InChI=1S/C15H14O10S/c16-8-1-6-4-12(25-26(21,22)23)15(24-14(6)11(19)5-8)7-2-9(17)13(20)10(18)3-7/h1-3,5,12,15-20H,4H2,(H,21,22,23)/p-1/t12-,15-/m1/s1 ChemAxon inchikey PFNBTZIECYHRTC-IUODEOHRSA-M ChemAxon polar_surface_area 176.81 ChemAxon refractivity 84.85 ChemAxon polarizability 34.17 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 1358104 Specdb::MsMs 1358105 Specdb::MsMs 1358106 HMDB12468