1.0 2010-04-08 22:05:06 UTC 2019-11-26 02:56:40 UTC FDB001788 Chakaflavonoside A Chakaflavonoside a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Chakaflavonoside a can be found in tea, which makes chakaflavonoside a a potential biomarker for the consumption of this food product. C48H58O27 1066.9579 1066.31654665 (2S,3R,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate (2S,3R,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 1063877-20-2 C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O InChI=1S/C48H58O27/c1-17-30(56)41(73-46-37(63)35(61)31(57)25(14-49)69-46)39(65)45(67-17)66-16-27-33(59)42(74-47-38(64)36(62)32(58)26(15-50)70-47)44(72-28(55)11-4-18-2-7-20(51)8-3-18)48(71-27)75-43-34(60)29-23(54)12-22(53)13-24(29)68-40(43)19-5-9-21(52)10-6-19/h2-13,17,25-27,30-33,35-54,56-59,61-65H,14-16H2,1H3/b11-4+/t17-,25+,26+,27+,30-,31+,32+,33+,35-,36-,37+,38+,39+,40?,41+,42-,43?,44+,45+,46-,47-,48-/m0/s1 CIKCLUGAOKEOQY-BVVCZVLZSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-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 7-hydroxyflavonoids Acetals Alkyl aryl ethers Aryl alkyl ketones Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Flavanonols Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromane Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Flavan Flavanone Flavanonol Flavonoid-3-o-glycoside Glycosyl compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Ketone Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol Styrene Vinylogous acid logp 0.56 ALOGPS logs -2.22 ALOGPS solubility 6.48e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 7.79 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (2S,3R,4S,5R,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 1066.9579 ChemAxon mono_mass 1066.31654665 ChemAxon smiles C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3C(OC4=C(C(O)=CC(O)=C4)C3=O)C3=CC=C(O)C=C3)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O ChemAxon formula C48H58O27 ChemAxon inchi InChI=1S/C48H58O27/c1-17-30(56)41(73-46-37(63)35(61)31(57)25(14-49)69-46)39(65)45(67-17)66-16-27-33(59)42(74-47-38(64)36(62)32(58)26(15-50)70-47)44(72-28(55)11-4-18-2-7-20(51)8-3-18)48(71-27)75-43-34(60)29-23(54)12-22(53)13-24(29)68-40(43)19-5-9-21(52)10-6-19/h2-13,17,25-27,30-33,35-54,56-59,61-65H,14-16H2,1H3/b11-4+/t17-,25+,26+,27+,30-,31+,32+,33+,35-,36-,37+,38+,39+,40?,41+,42-,43?,44+,45+,46-,47-,48-/m0/s1 ChemAxon inchikey CIKCLUGAOKEOQY-BVVCZVLZSA-N ChemAxon polar_surface_area 429.89 ChemAxon refractivity 242.29 ChemAxon polarizability 102.03 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 26 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 51564 Specdb::MsMs 51565 Specdb::MsMs 51566 Specdb::MsMs 153153 Specdb::MsMs 153154 Specdb::MsMs 153155 Specdb::MsMs 3598474 Specdb::MsMs 3598475 Specdb::MsMs 3598476 Specdb::MsMs 3598477 Specdb::MsMs 3598478 Specdb::MsMs 3598479 Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442