1.0 2019-10-16 14:24:23 UTC 2019-10-16 14:24:23 UTC FDB093702 Epicatechin 7-sulfate C15H14O9S 370.33 370.035853205 [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15-/m1/s1 RTMISWLJQDWIPT-UKRRQHHQSA-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-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Alkyl aryl ethers Arylsulfates Benzene and substituted derivatives Catechols Hydrocarbon derivatives Organic oxides Oxacyclic compounds Secondary alcohols Sulfuric acid monoesters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Arylsulfate 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 Secondary alcohol Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.00 ALOGPS logs -2.43 ALOGPS solubility 1.39e+00 g/l ALOGPS logp -0.72 ChemAxon pka_strongest_acidic -2.3 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac [(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl]oxidanesulfonic acid ChemAxon average_mass 370.33 ChemAxon mono_mass 370.035853205 ChemAxon smiles [H][C@@]1(O)CC2=C(O)C=C(OS(O)(=O)=O)C=C2O[C@]1([H])C1=CC(O)=C(O)C=C1 ChemAxon formula C15H14O9S ChemAxon inchi InChI=1S/C15H14O9S/c16-10-2-1-7(3-12(10)18)15-13(19)6-9-11(17)4-8(5-14(9)23-15)24-25(20,21)22/h1-5,13,15-19H,6H2,(H,20,21,22)/t13-,15-/m1/s1 ChemAxon inchikey RTMISWLJQDWIPT-UKRRQHHQSA-N ChemAxon polar_surface_area 153.75 ChemAxon refractivity 83.99 ChemAxon polarizability 34.12 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 133935 Specdb::CMs 141669 Specdb::MsMs 2718114 Specdb::MsMs 2718115 Specdb::MsMs 2718116 Specdb::MsMs 2963886 Specdb::MsMs 2963887 Specdb::MsMs 2963888 Specdb::NmrOneD 74992 Specdb::NmrOneD 74993 Specdb::NmrOneD 74994 Specdb::NmrOneD 74995 Specdb::NmrOneD 74996 Specdb::NmrOneD 74997 Specdb::NmrOneD 74998 Specdb::NmrOneD 74999 Specdb::NmrOneD 75000 Specdb::NmrOneD 75001 Specdb::NmrOneD 75002 Specdb::NmrOneD 75003 Specdb::NmrOneD 75004 Specdb::NmrOneD 75005 Specdb::NmrOneD 75006 Specdb::NmrOneD 75007 Specdb::NmrOneD 75008 Specdb::NmrOneD 75009 Specdb::NmrOneD 75010 Specdb::NmrOneD 75011 FOBI:08659