1.0 2011-03-17 23:25:09 UTC 2025-11-19 02:38:45 UTC FDB021632 Quercetin 3-sulfate N-acyl-d-mannosamine, also known as quercetin 3-(hydrogen sulfate) or quercetin 3-monosulphate, is a member of the class of compounds known as 3-sulfated flavonoids. 3-sulfated flavonoids are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. Thus, N-acyl-d-mannosamine is considered to be a flavonoid lipid molecule. N-acyl-d-mannosamine is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). N-acyl-d-mannosamine can be found in dill, which makes N-acyl-d-mannosamine a potential biomarker for the consumption of this food product. N-acyl-d-mannosamine may be a unique E.coli metabolite. 3,3',4',5,7-Pentahydroxyflavone 3-O-sulfate Quercetin 3-O-sulfate Quercetin 3-sulfate C15H10O10S 382.299 381.99946723 [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid quercetin 3-sulfate 97736-73-7 OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) DNAYVNOVGHZZLH-UHFFFAOYSA-N 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-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Arylsulfates Benzene and substituted derivatives Catechols Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3-sulfated flavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Catechol Chromone Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid Flavones and Flavonols Flavones and Flavonols flavonols quercetin sulfate tetrahydroxyflavone logp 0.87 ALOGPS logs -2.81 ALOGPS solubility 5.98e-01 g/l ALOGPS logp 1.68 ChemAxon pka_strongest_acidic -2.5 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid ChemAxon average_mass 382.299 ChemAxon mono_mass 381.99946723 ChemAxon smiles OC1=CC(O)=C2C(=O)C(OS(O)(=O)=O)=C(OC2=C1)C1=CC=C(O)C(O)=C1 ChemAxon formula C15H10O10S ChemAxon inchi InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23) ChemAxon inchikey DNAYVNOVGHZZLH-UHFFFAOYSA-N ChemAxon polar_surface_area 170.82 ChemAxon refractivity 86.85 ChemAxon polarizability 33.35 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1083943 Specdb::NmrOneD 266328 Specdb::NmrOneD 266329 Specdb::NmrOneD 266330 Specdb::NmrOneD 266331 Specdb::NmrOneD 266332 Specdb::NmrOneD 266333 Specdb::NmrOneD 266334 Specdb::NmrOneD 266335 Specdb::NmrOneD 266336 Specdb::NmrOneD 266337 Specdb::NmrOneD 266338 Specdb::NmrOneD 266339 Specdb::NmrOneD 266340 Specdb::NmrOneD 266341 Specdb::NmrOneD 266342 Specdb::NmrOneD 266343 Specdb::NmrOneD 266344 Specdb::NmrOneD 266345 Specdb::NmrOneD 266346 Specdb::NmrOneD 266347 Specdb::MsMs 23030 Specdb::MsMs 23031 Specdb::MsMs 23032 Specdb::MsMs 29828 Specdb::MsMs 29829 Specdb::MsMs 29830 Specdb::MsMs 3606643 Specdb::MsMs 3606644 Specdb::MsMs 3606645 Specdb::MsMs 3606646 Specdb::MsMs 3606647 Specdb::MsMs 3606648 Dill Type 1 specific Anethum graveolens 40922