1.0 2011-09-21 01:49:47 UTC 2017-10-05 15:08:09 UTC FDB029077 Epicatechin 3-sulfate A human metabolite taken as a putative food compound of mammalian origin [HMDB]. Epicatechin sulfate in the urine is a biomarker for the consumption of legumes. (-)-Epicatechin 3-sulfate (-)-Epicatechin 3-sulphate (2R,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol-3-O-sulfate cis-3,3',4',5,7-Pentahydroxyflavane-3-sulfate ECSul Epicatechin 3-sulfate Epicatechin sulfate Epicatechin sulphate C15H14O9S 370.331 370.035852736 [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid 490-46-0 OC1=CC2=C(C[C@@H](OS(O)(=O)=O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1 InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-14(24-25(20,21)22)15(23-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14-19H,6H2,(H,20,21,22)/t14-,15-/m1/s1 FLSYXGAHKYHTCZ-HUUCEWRRSA-N belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Catechins Organic compounds Phenylpropanoids and polyketides Flavonoids Flavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 3-sulfated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Alkyl sulfates Benzene and substituted derivatives Catechols Hydrocarbon derivatives Organic oxides Oxacyclic compounds Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-sulfated flavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Alkyl sulfate Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechin Catechol Chromane Ether Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Solid logp 0.13 ALOGPS logs -2.32 ALOGPS solubility 1.78e+00 g/l ALOGPS logp 1.85 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac [(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]oxidanesulfonic acid ChemAxon average_mass 370.331 ChemAxon mono_mass 370.035852736 ChemAxon smiles OC1=CC2=C(C[C@@H](OS(O)(=O)=O)[C@H](O2)C2=CC(O)=C(O)C=C2)C(O)=C1 ChemAxon formula C15H14O9S ChemAxon inchi InChI=1S/C15H14O9S/c16-8-4-11(18)9-6-14(24-25(20,21)22)15(23-13(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,14-19H,6H2,(H,20,21,22)/t14-,15-/m1/s1 ChemAxon inchikey FLSYXGAHKYHTCZ-HUUCEWRRSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 83.99 ChemAxon polarizability 34.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 131489 Specdb::CMs 139223 Specdb::MsMs 1282051 Specdb::MsMs 1282052 Specdb::MsMs 1282053 Specdb::MsMs 1396915 Specdb::MsMs 1396916 Specdb::MsMs 1396917 Specdb::MsMs 2805264 Specdb::MsMs 2805265 Specdb::MsMs 2805266 Specdb::MsMs 2876447 Specdb::MsMs 2876448 Specdb::MsMs 2876449 HMDB12467