1.0 2010-04-08 22:14:27 UTC 2019-11-26 03:17:39 UTC FDB019591 Quercetin 3-(2''-acetylrutinoside) Constituent of the flowers of Prunus mume (Japanese apricot). Quercetin 3-(2''-acetylrutinoside) is found in herbs and spices and fruits. 2''-Acetylrutin 2''-O-Acetylrutin Quercetin 3-(2''-acetylrutinoside) C29H32O17 652.5542 652.163949598 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetate 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetate 117-39-5 CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3 OTLZRRUHHNDQIU-UHFFFAOYSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Catechols Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds 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 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.82 ALOGPS logs -2.45 ALOGPS solubility 2.30e+00 g/l ALOGPS logp -0.43 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-3-yl acetate ChemAxon average_mass 652.5542 ChemAxon mono_mass 652.163949598 ChemAxon smiles CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(OC(C)=O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C29H32O17 ChemAxon inchi InChI=1S/C29H32O17/c1-9-19(35)22(38)24(40)28(42-9)41-8-17-20(36)23(39)27(43-10(2)30)29(45-17)46-26-21(37)18-15(34)6-12(31)7-16(18)44-25(26)11-3-4-13(32)14(33)5-11/h3-7,9,17,19-20,22-24,27-29,31-36,38-40H,8H2,1-2H3 ChemAxon inchikey OTLZRRUHHNDQIU-UHFFFAOYSA-N ChemAxon polar_surface_area 271.59 ChemAxon refractivity 149.3 ChemAxon polarizability 61.62 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 36962 Specdb::NmrOneD 36963 Specdb::NmrOneD 36964 Specdb::NmrOneD 36965 Specdb::NmrOneD 36966 Specdb::NmrOneD 36967 Specdb::NmrOneD 36968 Specdb::NmrOneD 36969 Specdb::NmrOneD 36970 Specdb::NmrOneD 36971 Specdb::NmrOneD 36972 Specdb::NmrOneD 36973 Specdb::NmrOneD 36974 Specdb::NmrOneD 36975 Specdb::NmrOneD 36976 Specdb::NmrOneD 36977 Specdb::NmrOneD 36978 Specdb::NmrOneD 36979 Specdb::NmrOneD 36980 Specdb::NmrOneD 36981 Specdb::MsMs 55962 Specdb::MsMs 55963 Specdb::MsMs 55964 Specdb::MsMs 111249 Specdb::MsMs 111250 Specdb::MsMs 111251 Specdb::MsMs 2435641 Specdb::MsMs 2435642 Specdb::MsMs 2435643 Specdb::MsMs 2527476 Specdb::MsMs 2527477 Specdb::MsMs 2527478 Specdb::CMs 645335 Specdb::CMs 645336 Specdb::CMs 645337 Specdb::CMs 645338 Specdb::CMs 645339 Specdb::CMs 645340 Specdb::CMs 645341 Specdb::CMs 645342 Specdb::CMs 645343 Specdb::CMs 645344 Specdb::CMs 645345 Specdb::CMs 645346 Specdb::CMs 645347 Specdb::CMs 645348 Specdb::CMs 645349 Specdb::CMs 645350 Specdb::CMs 645351 Specdb::CMs 645352 Specdb::CMs 645353 Specdb::CMs 645354 Specdb::CMs 645355 Specdb::CMs 645356 Specdb::CMs 645357 Specdb::CMs 645358 Specdb::CMs 645359 HMDB39929 35782 #<Reference:0x000055ce2ea628e8> Fruits Unknown generic Herbs and Spices Unknown generic