1.0 2010-04-08 22:07:52 UTC 2019-11-26 03:01:55 UTC FDB007995 Luteolin 7-O-(6''-O-malonyl)-beta-D-diglucoside Luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside is slightly soluble (in water) and a weakly acidic compound (based on its pKa). Luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside can be found in carrot and wild carrot, which makes luteolin 7-o-(6''-o-malonyl)-beta-d-diglucoside a potential biomarker for the consumption of these food products. C30H32O19 696.5637 696.153778842 3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid 3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 VFPKOWDGODJQLU-QSIQYLALSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Catechols Chromones Dicarboxylic acids and derivatives Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Dicarboxylic acid or derivatives Disaccharide Flavone Flavonoid-7-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 Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.24 ALOGPS logs -2.66 ALOGPS solubility 1.51e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 3.45 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[(2R,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid ChemAxon average_mass 696.5637 ChemAxon mono_mass 696.153778842 ChemAxon smiles O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3)C(=O)C=C(O4)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O ChemAxon formula C30H32O19 ChemAxon inchi InChI=1S/C30H32O19/c31-12-2-1-10(3-13(12)32)16-6-15(34)22-14(33)4-11(5-17(22)47-16)46-30-28(43)26(41)24(39)19(49-30)9-45-29-27(42)25(40)23(38)18(48-29)8-44-21(37)7-20(35)36/h1-6,18-19,23-33,38-43H,7-9H2,(H,35,36)/t18-,19-,23-,24-,25+,26+,27-,28-,29-,30-/m1/s1 ChemAxon inchikey VFPKOWDGODJQLU-QSIQYLALSA-N ChemAxon polar_surface_area 308.89 ChemAxon refractivity 154.95 ChemAxon polarizability 65.63 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 92730 Specdb::MsMs 92731 Specdb::MsMs 92732 Specdb::MsMs 156402 Specdb::MsMs 156403 Specdb::MsMs 156404 Specdb::MsMs 3604631 Specdb::MsMs 3604632 Specdb::MsMs 3604633 Specdb::MsMs 3604634 Specdb::MsMs 3604635 Specdb::MsMs 3604636 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Wild carrot Type 1 specific Daucus carota 4039