1.0 2019-08-26 17:00:55 UTC 2019-11-26 03:24:12 UTC FDB093508 kaempferol 3-rhamninoside C43H52O17 840.872 840.320450214 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one COC1=CC(=CC(OC)=C1O)[C@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1 InChI=1S/C43H52O17/c1-50-28-10-21(8-9-27(28)46)37(47)35(17-44)59-42-31(53-4)13-23(14-32(42)54-5)40-25-19-58-41(26(25)20-57-40)24-15-33(55-6)43(34(16-24)56-7)60-36(18-45)38(48)22-11-29(51-2)39(49)30(12-22)52-3/h8-16,25-26,35-38,40-41,44-49H,17-20H2,1-7H3/t25-,26-,35-,36-,37+,38+,40+,41+/m1/s1 PNQYLBUPZLUYBF-APUQJHFSSA-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 Benzene and substituted derivatives Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic oxides Oxacyclic compounds Oxanes Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp -0.12 ALOGPS logs -2.08 ALOGPS solubility 6.09e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 6.37 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2S,3R,4S,5R,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one ChemAxon average_mass 840.872 ChemAxon mono_mass 840.320450214 ChemAxon smiles COC1=CC(=CC(OC)=C1O)[C@H](O)[C@@H](CO)OC1=C(OC)C=C(C=C1OC)[C@@H]1OC[C@@H]2[C@H]1CO[C@H]2C1=CC(OC)=C(O[C@H](CO)[C@@H](O)C2=CC(OC)=C(O)C=C2)C(OC)=C1 ChemAxon formula C43H52O17 ChemAxon inchi InChI=1S/C43H52O17/c1-50-28-10-21(8-9-27(28)46)37(47)35(17-44)59-42-31(53-4)13-23(14-32(42)54-5)40-25-19-58-41(26(25)20-57-40)24-15-33(55-6)43(34(16-24)56-7)60-36(18-45)38(48)22-11-29(51-2)39(49)30(12-22)52-3/h8-16,25-26,35-38,40-41,44-49H,17-20H2,1-7H3/t25-,26-,35-,36-,37+,38+,40+,41+/m1/s1 ChemAxon inchikey PNQYLBUPZLUYBF-APUQJHFSSA-N ChemAxon polar_surface_area 304.21 ChemAxon refractivity 169.03 ChemAxon polarizability 71.1 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609172 Specdb::MsMs 3609173 Specdb::MsMs 3609174 Specdb::MsMs 3610405 Specdb::MsMs 3610406 Specdb::MsMs 3610407 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949