1.0 2019-10-15 23:03:28 UTC 2019-10-15 23:03:28 UTC FDB093681 Curcumin sulfate C21H20O9S 448.44 448.082803398 {4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid {4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1 InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+ NEJVQQBBTRFOHB-FCXRPNKRSA-N belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. Curcuminoids Organic compounds Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Alkyl aryl ethers Anisoles Beta-diketones Enones Hydrocarbon derivatives Hydroxycinnamic acids and derivatives Ketones Methoxybenzenes Methoxyphenols Organic oxides Phenoxy compounds Phenylsulfates Styrenes Sulfuric acid monoesters 1,3-dicarbonyl compound 1,3-diketone 1-hydroxy-2-unsubstituted benzenoid Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Anisole Aromatic homomonocyclic compound Arylsulfate Benzenoid Carbonyl group Cinnamic acid or derivatives Curcumin Enone Ether Hydrocarbon derivative Hydroxycinnamic acid or derivatives Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Phenol Phenol ether Phenoxy compound Phenylsulfate Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 1.72 ALOGPS logs -4.73 ALOGPS solubility 8.31e-03 g/l ALOGPS logp 3.65 ChemAxon pka_strongest_acidic -2.2 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac {4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dien-1-yl]-2-methoxyphenyl}oxidanesulfonic acid ChemAxon average_mass 448.44 ChemAxon mono_mass 448.082803398 ChemAxon smiles [H]\C(=C(\[H])C1=CC(OC)=C(O)C=C1)C(=O)CC(=O)C(\[H])=C(/[H])C1=CC(OC)=C(OS(O)(=O)=O)C=C1 ChemAxon formula C21H20O9S ChemAxon inchi InChI=1S/C21H20O9S/c1-28-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(21(12-15)29-2)30-31(25,26)27/h3-12,24H,13H2,1-2H3,(H,25,26,27)/b7-3+,8-4+ ChemAxon inchikey NEJVQQBBTRFOHB-FCXRPNKRSA-N ChemAxon polar_surface_area 136.43 ChemAxon refractivity 113.8 ChemAxon polarizability 43.7 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 8 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 151127 Specdb::MsMs 241138 Specdb::MsMs 241139 Specdb::MsMs 241140 Specdb::MsMs 243193 Specdb::MsMs 243194 Specdb::MsMs 243195 Specdb::MsMs 2842812 Specdb::MsMs 2842813 Specdb::MsMs 2842814 Specdb::MsMs 2866848 Specdb::MsMs 2866849 Specdb::MsMs 2866850 FOBI:030611