1.0 2010-04-08 22:12:42 UTC 2025-11-19 01:50:42 UTC FDB016887 Persicarin Persicarin 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, persicarin is considered to be a flavonoid lipid molecule. Persicarin is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Persicarin can be found in dill, which makes persicarin a potential biomarker for the consumption of this food product. Isohamnetin 3-monosulfate Isohamnetin 3-sulfate Persicarin C16H12O10S 396.325 396.015117294 [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid persicarin 549-31-5 COC1=CC(=CC=C1O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23) CZFNXFXZXWDYMZ-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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Alkyl aryl ethers Anisoles Arylsulfates Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3-sulfated flavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Ether Flavone Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid Flavones and Flavonols logp 1.02 ALOGPS logs -2.97 ALOGPS solubility 4.28e-01 g/l ALOGPS melting_point Mp 288° (280° dec.) logp 1.83 ChemAxon pka_strongest_acidic -2.4 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxidanesulfonic acid ChemAxon average_mass 396.325 ChemAxon mono_mass 396.015117294 ChemAxon smiles COC1=CC(=CC=C1O)C1=C(OS(O)(=O)=O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C16H12O10S ChemAxon inchi InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23) ChemAxon inchikey CZFNXFXZXWDYMZ-UHFFFAOYSA-N ChemAxon polar_surface_area 159.82 ChemAxon refractivity 91.34 ChemAxon polarizability 35.68 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 48582 Specdb::MsMs 48583 Specdb::MsMs 48584 Specdb::MsMs 171159 Specdb::MsMs 171160 Specdb::MsMs 171161 Specdb::MsMs 3606107 Specdb::MsMs 3606108 Specdb::MsMs 3606109 Specdb::MsMs 3606110 Specdb::MsMs 3606111 Specdb::MsMs 3606112 Dill Type 1 specific Anethum graveolens 40922