1.0 2010-04-08 22:05:32 UTC 2019-11-26 02:58:01 UTC FDB002831 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone Constituent of Gentiana lutea (yellow gentian). 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone is found in alcoholic beverages, herbs and spices, and root vegetables. 1-Hydroxy-3-methoxy-7-primeverosyloxyxanthone C25H28O14 552.4814 552.147905604 1-hydroxy-3-methoxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9H-xanthen-9-one 1-hydroxy-3-methoxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]xanthen-9-one 85761-72-4 COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C=CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)=C3 InChI=1S/C25H28O14/c1-34-10-5-12(26)17-15(6-10)38-14-3-2-9(4-11(14)18(17)28)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3 KDXQJCRCDRBRFU-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Xanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Chromones Disaccharides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Chromone Disaccharide Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative O-glycosyl compound Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid Xanthone logp -0.43 ALOGPS logs -2.25 ALOGPS solubility 3.08e+00 g/l ALOGPS melting_point Mp 293-294° dec. logp -0.56 ChemAxon pka_strongest_acidic 8.33 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 1-hydroxy-3-methoxy-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9H-xanthen-9-one ChemAxon average_mass 552.4814 ChemAxon mono_mass 552.147905604 ChemAxon smiles COC1=CC(O)=C2C(=O)C3=C(OC2=C1)C=CC(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)=C3 ChemAxon formula C25H28O14 ChemAxon inchi InChI=1S/C25H28O14/c1-34-10-5-12(26)17-15(6-10)38-14-3-2-9(4-11(14)18(17)28)37-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)13(27)7-35-24/h2-6,13,16,19-27,29-33H,7-8H2,1H3 ChemAxon inchikey KDXQJCRCDRBRFU-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 125.84 ChemAxon polarizability 53.62 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17997 Specdb::CMs 42227 Specdb::MsMs 89973 Specdb::MsMs 89974 Specdb::MsMs 89975 Specdb::MsMs 153027 Specdb::MsMs 153028 Specdb::MsMs 153029 HMDB30870 #<Reference:0x000055ce317d2f58> Alcoholic beverages Unknown generic Herbs and Spices Unknown generic Root vegetables Unknown generic