1.0 2010-04-08 22:12:42 UTC 2025-11-19 01:50:41 UTC FDB016878 Isorhamnetin 3-neohesperidoside Isolated from Zea mays (sweet corn). Isorhamnetin 3-neohesperidoside is found in cereals and cereal products, fats and oils, and corn. Calendoflavoside Isorhamnetin 3-neohesperidoside C28H32O16 624.5441 624.169034976 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 55033-90-4 COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 QHLKSZBFIJJREC-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'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Chromones Disaccharides Flavones Heteroaromatic compounds 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 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Disaccharide Ether Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety 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 0.15 ALOGPS logs -2.23 ALOGPS solubility 3.67e+00 g/l ALOGPS melting_point Mp 194-197° logp -0.72 ChemAxon pka_strongest_acidic 6.44 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 624.5441 ChemAxon mono_mass 624.169034976 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1 ChemAxon formula C28H32O16 ChemAxon inchi InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3 ChemAxon inchikey QHLKSZBFIJJREC-UHFFFAOYSA-N ChemAxon polar_surface_area 254.52 ChemAxon refractivity 144.63 ChemAxon polarizability 59.67 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 22742 Specdb::NmrOneD 22743 Specdb::NmrOneD 22744 Specdb::NmrOneD 22745 Specdb::NmrOneD 22746 Specdb::NmrOneD 22747 Specdb::NmrOneD 22748 Specdb::NmrOneD 22749 Specdb::NmrOneD 22750 Specdb::NmrOneD 22751 Specdb::NmrOneD 22752 Specdb::NmrOneD 22753 Specdb::NmrOneD 22754 Specdb::NmrOneD 22755 Specdb::NmrOneD 22756 Specdb::NmrOneD 22757 Specdb::NmrOneD 22758 Specdb::NmrOneD 22759 Specdb::NmrOneD 22760 Specdb::NmrOneD 22761 Specdb::CMs 12592 Specdb::CMs 45524 Specdb::CMs 558653 Specdb::CMs 558654 Specdb::CMs 558655 Specdb::CMs 558656 Specdb::CMs 558657 Specdb::CMs 558658 Specdb::CMs 558659 Specdb::CMs 558660 Specdb::CMs 558661 Specdb::CMs 558662 Specdb::CMs 558663 Specdb::CMs 558664 Specdb::CMs 558665 Specdb::CMs 558666 Specdb::CMs 558667 Specdb::CMs 558668 Specdb::CMs 558669 Specdb::CMs 558670 Specdb::CMs 558671 Specdb::CMs 558672 Specdb::CMs 558673 Specdb::CMs 558674 Specdb::CMs 558675 Specdb::MsMs 8006 Specdb::MsMs 8007 Specdb::MsMs 8008 Specdb::MsMs 14678 Specdb::MsMs 14679 Specdb::MsMs 14680 Specdb::MsMs 2290512 Specdb::MsMs 2290513 Specdb::MsMs 2290514 Specdb::MsMs 2644680 Specdb::MsMs 2644681 Specdb::MsMs 2644682 HMDB37745 #<Reference:0x000055ce308b3f68> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Corn Type 1 specific Zea mays 4577 Fats and oils Unknown generic