1.0 2010-04-08 22:12:27 UTC 2025-11-19 01:47:13 UTC FDB016462 Isomargaritene Isolated from Fortunella margarita (oval kumquat) and Fortunella japonica (round kumquat). Isomargaritene is found in fruits. Isomargaritene Semiaquilinoside C28H32O14 592.5453 592.179205732 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one 64271-11-0 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1 InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3 JIKPWRRUSIBFLE-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-O-methylated flavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles C-glycosyl compounds Chromones Dialkyl ethers Disaccharides Flavones Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Disaccharide Ether Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.03 ALOGPS logs -2.32 ALOGPS solubility 2.85e+00 g/l ALOGPS melting_point Mp 218-220° logp -0.63 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 592.5453 ChemAxon mono_mass 592.179205732 ChemAxon smiles COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C(C3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)=C(O)C=C2O1 ChemAxon formula C28H32O14 ChemAxon inchi InChI=1S/C28H32O14/c1-10-20(32)23(35)25(37)28(39-10)42-27-24(36)21(33)17(9-29)41-26(27)19-14(31)8-16-18(22(19)34)13(30)7-15(40-16)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-21,23-29,31-37H,9H2,1-2H3 ChemAxon inchikey JIKPWRRUSIBFLE-UHFFFAOYSA-N ChemAxon polar_surface_area 225.06 ChemAxon refractivity 141.38 ChemAxon polarizability 59.22 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97575 Specdb::MsMs 97576 Specdb::MsMs 97577 Specdb::MsMs 162321 Specdb::MsMs 162322 Specdb::MsMs 162323 Specdb::MsMs 2663008 Specdb::MsMs 2663009 Specdb::MsMs 2663010 Specdb::MsMs 3016272 Specdb::MsMs 3016273 Specdb::MsMs 3016274 Specdb::CMs 22071 Specdb::CMs 282906 Specdb::CMs 423139 Specdb::CMs 423140 Specdb::CMs 423141 Specdb::CMs 423142 Specdb::CMs 423143 Specdb::CMs 423144 Specdb::CMs 423145 Specdb::CMs 423146 Specdb::CMs 423147 Specdb::CMs 423148 Specdb::CMs 423149 Specdb::CMs 423150 Specdb::CMs 423151 Specdb::CMs 423152 Specdb::CMs 423153 Specdb::CMs 423154 Specdb::CMs 423155 Specdb::CMs 423156 Specdb::CMs 423157 Specdb::CMs 423158 Specdb::CMs 423159 Specdb::CMs 423160 Specdb::CMs 423161 Specdb::NmrOneD 140690 Specdb::NmrOneD 140691 Specdb::NmrOneD 140692 Specdb::NmrOneD 140693 Specdb::NmrOneD 140694 Specdb::NmrOneD 140695 Specdb::NmrOneD 140696 Specdb::NmrOneD 140697 Specdb::NmrOneD 140698 Specdb::NmrOneD 140699 Specdb::NmrOneD 140700 Specdb::NmrOneD 140701 Specdb::NmrOneD 140702 Specdb::NmrOneD 140703 Specdb::NmrOneD 140704 Specdb::NmrOneD 140705 Specdb::NmrOneD 140706 Specdb::NmrOneD 140707 Specdb::NmrOneD 140708 Specdb::NmrOneD 140709 HMDB37415 #<Reference:0x000055ce32ff1378> Fruits Unknown generic