1.0 2010-04-08 22:09:54 UTC 2019-11-26 03:05:44 UTC FDB011920 7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone Constituent of Gentiana lutea (yellow gentian). 7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone is found in alcoholic beverages, herbs and spices, and root vegetables. 7-Hydroxy-3-methoxy-1-primeverosyloxyxanthone C25H28O14 552.4814 552.147905604 7-hydroxy-3-methoxy-1-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-9H-xanthen-9-one 7-hydroxy-3-methoxy-1-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]xanthen-9-one 85754-76-3 COC1=CC2=C(C(=O)C3=C(O2)C=CC(O)=C3)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1 InChI=1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3 MWZPGBNWDUPMFG-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 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 esters 1-hydroxy-2-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 ester Xanthone logp -0.47 ALOGPS logs -2.19 ALOGPS solubility 3.61e+00 g/l ALOGPS melting_point Mp 259-260° dec. logp -1.2 ChemAxon pka_strongest_acidic 9.1 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 7-hydroxy-3-methoxy-1-[(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=CC2=C(C(=O)C3=C(O2)C=CC(O)=C3)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C1 ChemAxon formula C25H28O14 ChemAxon inchi InChI=1S/C25H28O14/c1-34-10-5-14-17(18(28)11-4-9(26)2-3-13(11)37-14)15(6-10)38-25-23(33)21(31)20(30)16(39-25)8-36-24-22(32)19(29)12(27)7-35-24/h2-6,12,16,19-27,29-33H,7-8H2,1H3 ChemAxon inchikey MWZPGBNWDUPMFG-UHFFFAOYSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 125.84 ChemAxon polarizability 53.83 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 99354 Specdb::MsMs 99355 Specdb::MsMs 99356 Specdb::MsMs 164487 Specdb::MsMs 164488 Specdb::MsMs 164489 Specdb::MsMs 2427493 Specdb::MsMs 2427494 Specdb::MsMs 2427495 Specdb::MsMs 2510761 Specdb::MsMs 2510762 Specdb::MsMs 2510763 Specdb::NmrOneD 122118 Specdb::NmrOneD 122119 Specdb::NmrOneD 122120 Specdb::NmrOneD 122121 Specdb::NmrOneD 122122 Specdb::NmrOneD 122123 Specdb::NmrOneD 122124 Specdb::NmrOneD 122125 Specdb::NmrOneD 122126 Specdb::NmrOneD 122127 Specdb::NmrOneD 122128 Specdb::NmrOneD 122129 Specdb::NmrOneD 122130 Specdb::NmrOneD 122131 Specdb::NmrOneD 122132 Specdb::NmrOneD 122133 Specdb::NmrOneD 122134 Specdb::NmrOneD 122135 Specdb::NmrOneD 122136 Specdb::NmrOneD 122137 Specdb::CMs 21623 Specdb::CMs 43492 Specdb::CMs 281778 Specdb::CMs 334864 Specdb::CMs 334865 Specdb::CMs 334866 Specdb::CMs 334867 Specdb::CMs 334868 Specdb::CMs 334869 Specdb::CMs 334870 Specdb::CMs 334871 Specdb::CMs 334872 Specdb::CMs 334873 Specdb::CMs 334874 Specdb::CMs 334875 Specdb::CMs 334876 Specdb::CMs 334877 Specdb::CMs 334878 Specdb::CMs 334879 Specdb::CMs 334880 Specdb::CMs 334881 Specdb::CMs 334882 Specdb::CMs 334883 Specdb::CMs 334884 Specdb::CMs 334885 HMDB33770 #<Reference:0x000055ce30a3c088> Alcoholic beverages Unknown generic Herbs and Spices Unknown generic Root vegetables Unknown generic