1.0 2010-04-08 22:14:54 UTC 2019-11-26 03:18:40 UTC FDB020249 Isoquercitrin 4''-rhamnoside Constituent of Sambucus racemosa (red elderberry). Isoquercitrin 4''-rhamnoside is found in fruits. Isoquercitrin 4''-O-a-L-rhamnopyranoside Isoquercitrin 4''-rhamnoside C27H30O16 610.5175 610.153384912 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 123160-33-8 CC1OC(OC2C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3 SKOCCRDVSSOREC-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 Catechols Chromones Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols 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 Catechol Chromone Disaccharide Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.12 ALOGPS logs -2.17 ALOGPS solubility 4.16e+00 g/l ALOGPS logp -0.87 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one ChemAxon average_mass 610.5175 ChemAxon mono_mass 610.153384912 ChemAxon smiles CC1OC(OC2C(CO)OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C2O)C(O)C(O)C1O ChemAxon formula C27H30O16 ChemAxon inchi InChI=1S/C27H30O16/c1-8-17(33)19(35)21(37)26(39-8)42-24-15(7-28)41-27(22(38)20(24)36)43-25-18(34)16-13(32)5-10(29)6-14(16)40-23(25)9-2-3-11(30)12(31)4-9/h2-6,8,15,17,19-22,24,26-33,35-38H,7H2,1H3 ChemAxon inchikey SKOCCRDVSSOREC-UHFFFAOYSA-N ChemAxon polar_surface_area 265.52 ChemAxon refractivity 140.15 ChemAxon polarizability 58.49 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 40802 Specdb::NmrOneD 40803 Specdb::NmrOneD 40804 Specdb::NmrOneD 40805 Specdb::NmrOneD 40806 Specdb::NmrOneD 40807 Specdb::NmrOneD 40808 Specdb::NmrOneD 40809 Specdb::NmrOneD 40810 Specdb::NmrOneD 40811 Specdb::NmrOneD 40812 Specdb::NmrOneD 40813 Specdb::NmrOneD 40814 Specdb::NmrOneD 40815 Specdb::NmrOneD 40816 Specdb::NmrOneD 40817 Specdb::NmrOneD 40818 Specdb::NmrOneD 40819 Specdb::NmrOneD 40820 Specdb::NmrOneD 40821 Specdb::MsMs 313858 Specdb::MsMs 313859 Specdb::MsMs 313860 Specdb::MsMs 359449 Specdb::MsMs 359450 Specdb::MsMs 359451 Specdb::MsMs 2271765 Specdb::MsMs 2271766 Specdb::MsMs 2271767 Specdb::MsMs 3067796 Specdb::MsMs 3067797 Specdb::MsMs 3067798 Specdb::CMs 21524 Specdb::CMs 46796 Specdb::CMs 507204 Specdb::CMs 507205 Specdb::CMs 507206 Specdb::CMs 507207 Specdb::CMs 507208 Specdb::CMs 507209 Specdb::CMs 507210 Specdb::CMs 507211 Specdb::CMs 507212 Specdb::CMs 507213 Specdb::CMs 507214 Specdb::CMs 507215 Specdb::CMs 507216 Specdb::CMs 507217 Specdb::CMs 507218 Specdb::CMs 507219 Specdb::CMs 507220 Specdb::CMs 507221 Specdb::CMs 507222 Specdb::CMs 507223 Specdb::CMs 507224 Specdb::CMs 507225 Specdb::CMs 507226 HMDB40489 #<Reference:0x000055ce317532d0> Fruits Unknown generic