1.0 2010-04-08 22:12:23 UTC 2019-11-26 03:13:07 UTC FDB016368 6''-Malonylcosmosiin Isolated from Petroselinum crispum (parsley). 6''-Malonylcosmosiin is found in herbs and spices. 6''-Malonylcosmosiin C24H22O13 518.4237 518.10604079 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29) JXWAQRJFONLTSI-UHFFFAOYSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzene and substituted derivatives Carboxylic acid esters Carboxylic acids Chromones Dicarboxylic acids and derivatives Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides 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 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromone Dicarboxylic acid or derivatives Flavone Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide 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 1.33 ALOGPS logs -2.97 ALOGPS solubility 5.57e-01 g/l ALOGPS logp 0.77 ChemAxon pka_strongest_acidic 3.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 518.4237 ChemAxon mono_mass 518.10604079 ChemAxon smiles OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C1O ChemAxon formula C24H22O13 ChemAxon inchi InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29) ChemAxon inchikey JXWAQRJFONLTSI-UHFFFAOYSA-N ChemAxon polar_surface_area 209.51 ChemAxon refractivity 120.55 ChemAxon polarizability 48.97 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17846 Specdb::CMs 45332 Specdb::MsMs 94089 Specdb::MsMs 94090 Specdb::MsMs 94091 Specdb::MsMs 158028 Specdb::MsMs 158029 Specdb::MsMs 158030 Specdb::MsMs 2244395 Specdb::MsMs 2407691 Specdb::MsMs 2407692 Specdb::MsMs 2407693 Specdb::MsMs 2531361 Specdb::MsMs 2531362 Specdb::MsMs 2531363 HMDB37346 #<Reference:0x000055ce3022e2b0> Herbs and Spices Unknown generic