1.0 2010-04-08 22:04:27 UTC 2019-11-26 02:54:32 UTC FDB000150 Chrysoeriol 7-O-(6''-malonyl-apiosyl-glucoside) Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) can be found in celery leaves and wild celery, which makes chrysoeriol 7-o-(6''-malonyl-apiosyl-glucoside) a potential biomarker for the consumption of these food products. C30H32O18 680.5643 680.15886422 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1 IGMXPYZQDLGVQE-NJCUNIDNSA-N belongs to the class of organic compounds known as flavonoid-7-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C7-position. Flavonoid-7-O-glucuronides 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 Acetals Benzene and substituted derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Chromones Dicarboxylic acids and derivatives Disaccharides Flavones Flavonoid-7-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glucuronides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-o-glucuronide 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Dicarboxylic acid or derivatives Disaccharide Flavone Flavonoid-7-o-glucuronide Flavonoid-7-o-glycoside Glucuronic acid or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Hydroxyflavonoid Monocyclic benzene moiety O-glucuronide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.67 ALOGPS logs -2.92 ALOGPS solubility 8.27e-01 g/l ALOGPS logp -0.66 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 3-{[(2R,3S,4S,5R,6S)-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}-3-oxopropanoic acid ChemAxon average_mass 680.5643 ChemAxon mono_mass 680.15886422 ChemAxon smiles COC1=CC(=CC=C1O)C1=CC(=O)C2=C(O1)C=C(O[C@@H]1O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O)C=C2O ChemAxon formula C30H32O18 ChemAxon inchi InChI=1S/C30H32O18/c1-42-18-4-12(2-3-14(18)32)17-7-16(34)23-15(33)5-13(6-19(23)46-17)45-28-26(48-29-27(40)30(41,10-31)11-44-29)25(39)24(38)20(47-28)9-43-22(37)8-21(35)36/h2-7,20,24-29,31-33,38-41H,8-11H2,1H3,(H,35,36)/t20-,24-,25+,26-,27+,28-,29+,30-/m1/s1 ChemAxon inchikey IGMXPYZQDLGVQE-NJCUNIDNSA-N ChemAxon polar_surface_area 277.66 ChemAxon refractivity 153.69 ChemAxon polarizability 65.56 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 17 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 62427 Specdb::MsMs 62428 Specdb::MsMs 62429 Specdb::MsMs 119148 Specdb::MsMs 119149 Specdb::MsMs 119150 Specdb::MsMs 3596686 Specdb::MsMs 3596687 Specdb::MsMs 3596688 Specdb::MsMs 3596689 Specdb::MsMs 3596690 Specdb::MsMs 3596691 Celery leaves Type 1 specific Apium graveolens var. secalinum 941588 35.550003 35.550003052 35.550003052 mg/100 g Wild celery Type 1 specific Apium graveolens 4045 238.000015 238.000015259 238.000015259 mg/100 g