1.0 2010-04-08 22:06:37 UTC 2019-11-26 03:00:28 UTC FDB005299 Apigenin 7-glucuronosyl-glucoside Apigenin 7-glucuronosyl-glucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Apigenin 7-glucuronosyl-glucoside can be found in cumin, which makes apigenin 7-glucuronosyl-glucoside a potential biomarker for the consumption of this food product. C27H28O16 608.5016 608.137734848 (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1 ADUXEKGZLYFWEG-VQFZQRBBSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Disaccharide Flavone Flavonoid-7-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.12 ALOGPS logs -2.26 ALOGPS solubility 3.34e+00 g/l ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.13 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}oxane-2-carboxylic acid ChemAxon average_mass 608.5016 ChemAxon mono_mass 608.137734848 ChemAxon smiles O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C=C2)[C@@H]1O ChemAxon formula C27H28O16 ChemAxon inchi InChI=1S/C27H28O16/c28-10-3-1-9(2-4-10)14-7-13(30)17-12(29)5-11(6-15(17)41-14)40-27-23(36)19(32)18(31)16(42-27)8-39-26-22(35)20(33)21(34)24(43-26)25(37)38/h1-7,16,18-24,26-29,31-36H,8H2,(H,37,38)/t16-,18-,19+,20+,21+,22-,23-,24+,26-,27-/m1/s1 ChemAxon inchikey ADUXEKGZLYFWEG-VQFZQRBBSA-N ChemAxon polar_surface_area 262.36 ChemAxon refractivity 137.34 ChemAxon polarizability 56.47 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 102984 Specdb::MsMs 102985 Specdb::MsMs 102986 Specdb::MsMs 168900 Specdb::MsMs 168901 Specdb::MsMs 168902 Specdb::MsMs 3601628 Specdb::MsMs 3601629 Specdb::MsMs 3601630 Specdb::MsMs 3602597 Specdb::MsMs 3602598 Specdb::MsMs 3602599 Cumin Type 1 specific Cuminum cyminum 52462