1.0 2010-04-08 22:09:21 UTC 2019-11-26 03:04:14 UTC FDB010886 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside Constituent of the seeds of Cassia tora (charota). 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucoside is found in coffee and coffee products, herbs and spices, and pulses. 1,2,6,8-Tetrahydroxy-3-methylanthraquinone 2-O-b-D-glucopyranoside C21H20O11 448.3769 448.100561482 1,6,8-trihydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 1,6,8-trihydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione 95-01-2 CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3 RYQBZVIMEYASQP-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Hydroxyanthraquinones Organic compounds Benzenoids Anthracenes Anthraquinones Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Aryl ketones Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Aromatic heteropolycyclic compound Aryl ketone Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyanthraquinone Ketone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Secondary alcohol Vinylogous acid logp 0.70 ALOGPS logs -2.17 ALOGPS solubility 3.06e+00 g/l ALOGPS logp 1.25 ChemAxon pka_strongest_acidic 7.39 ChemAxon pka_strongest_basic -3 ChemAxon iupac 1,6,8-trihydroxy-3-methyl-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione ChemAxon average_mass 448.3769 ChemAxon mono_mass 448.100561482 ChemAxon smiles CC1=CC2=C(C(O)=C1OC1OC(CO)C(O)C(O)C1O)C(=O)C1=C(C=C(O)C=C1O)C2=O ChemAxon formula C21H20O11 ChemAxon inchi InChI=1S/C21H20O11/c1-6-2-8-13(16(27)12-9(14(8)25)3-7(23)4-10(12)24)17(28)20(6)32-21-19(30)18(29)15(26)11(5-22)31-21/h2-4,11,15,18-19,21-24,26,28-30H,5H2,1H3 ChemAxon inchikey RYQBZVIMEYASQP-UHFFFAOYSA-N ChemAxon polar_surface_area 194.21 ChemAxon refractivity 106.26 ChemAxon polarizability 42.92 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 47247 Specdb::MsMs 47248 Specdb::MsMs 47249 Specdb::MsMs 119688 Specdb::MsMs 119689 Specdb::MsMs 119690 Specdb::MsMs 2301534 Specdb::MsMs 2301535 Specdb::MsMs 2301536 Specdb::MsMs 3063970 Specdb::MsMs 3063971 Specdb::MsMs 3063972 Specdb::CMs 14846 Specdb::CMs 43018 Specdb::CMs 134762 Specdb::CMs 142496 HMDB32903 #<Reference:0x000055ce31984bd0> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Herbs and Spices Unknown generic Pulses Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390