1.0 2010-04-08 22:06:30 UTC 2019-11-26 03:00:20 UTC FDB005039 Isolimocitrol 3-beta-D-glucoside Isolimocitrol 3-beta-d-glucoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isolimocitrol 3-beta-d-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isolimocitrol 3-beta-d-glucoside can be found in lemon, which makes isolimocitrol 3-beta-d-glucoside a potential biomarker for the consumption of this food product. C24H26O14 538.4548 538.13225554 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 AMJOONKCBORCKA-BFECWXROSA-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'-O-methylated flavonoids 5-hydroxyflavonoids 6-O-methylated flavonoids 7-hydroxyflavonoids 8-O-methylated flavonoids Acetals Alkyl aryl ethers Anisoles Chromones Flavones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 6-methoxyflavonoid-skeleton 7-hydroxyflavonoid 8-methoxyflavonoid-skeleton Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.83 ALOGPS logs -2.58 ALOGPS solubility 1.40e+00 g/l ALOGPS logp -0.31 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 538.4548 ChemAxon mono_mass 538.13225554 ChemAxon smiles COC1=C(O)C=C(C=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2O ChemAxon formula C24H26O14 ChemAxon inchi InChI=1S/C24H26O14/c1-33-10-5-4-8(6-9(10)26)19-23(38-24-17(31)16(30)13(27)11(7-25)36-24)15(29)12-14(28)21(34-2)18(32)22(35-3)20(12)37-19/h4-6,11,13,16-17,24-28,30-32H,7H2,1-3H3/t11-,13-,16+,17-,24+/m1/s1 ChemAxon inchikey AMJOONKCBORCKA-BFECWXROSA-N ChemAxon polar_surface_area 214.06 ChemAxon refractivity 126.68 ChemAxon polarizability 51.4 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 109170 Specdb::MsMs 109171 Specdb::MsMs 109172 Specdb::MsMs 176565 Specdb::MsMs 176566 Specdb::MsMs 176567 Specdb::MsMs 3601283 Specdb::MsMs 3601284 Specdb::MsMs 3601285 Specdb::MsMs 3601286 Specdb::MsMs 3601287 Specdb::MsMs 3601288 Lemon Type 1 specific Citrus limon 2708