1.0 2010-04-08 22:13:56 UTC 2019-11-26 03:16:40 UTC FDB018784 6'-Malonyltrifolirhizin Constituent of Cicer arietinum (chickpea). 6'-Malonyltrifolirhizin is found in pulses. 6'-Malonyltrifolirhizin Ethyl Oxo(2-(trifluoromethyl)anilino)acetate Maackiain 3-O-glucosyl-6''-malonate Trifolirhizin 6'-O-malonate C25H24O13 532.4503 532.121690854 3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid 3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid 135574-57-1 OC1C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C2OC4=CC5=C(OCO5)C=C4C2CO3)C(O)C1O InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27) ZHXRWFOBROFZAC-UHFFFAOYSA-N belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Pterocarpans Organic compounds Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-benzopyrans Acetals Alkyl aryl ethers Benzenoids Benzodioxoles Benzofurans Carboxylic acid esters Carboxylic acids Coumarans Dicarboxylic acids and derivatives Hydrocarbon derivatives Isoflavanols Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Secondary alcohols 1,3-dicarbonyl compound 1-benzopyran Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzofuran Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Chromane Coumaran Dicarboxylic acid or derivatives Ether Glycosyl compound Hydrocarbon derivative Isoflavan Isoflavanol Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Pterocarpan Secondary alcohol logp 0.36 ALOGPS logs -2.83 ALOGPS solubility 7.92e-01 g/l ALOGPS logp 0.36 ChemAxon pka_strongest_acidic 3.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid ChemAxon average_mass 532.4503 ChemAxon mono_mass 532.121690854 ChemAxon smiles OC1C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C2OC4=CC5=C(OCO5)C=C4C2CO3)C(O)C1O ChemAxon formula C25H24O13 ChemAxon inchi InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27) ChemAxon inchikey ZHXRWFOBROFZAC-UHFFFAOYSA-N ChemAxon polar_surface_area 179.67 ChemAxon refractivity 120 ChemAxon polarizability 50.96 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 7436 Specdb::MsMs 7437 Specdb::MsMs 7438 Specdb::MsMs 14108 Specdb::MsMs 14109 Specdb::MsMs 14110 Specdb::MsMs 2298768 Specdb::MsMs 2298769 Specdb::MsMs 2298770 Specdb::MsMs 2639326 Specdb::MsMs 2639327 Specdb::MsMs 2639328 Specdb::CMs 22882 Specdb::CMs 46332 Specdb::CMs 205085 Specdb::CMs 205087 Specdb::CMs 205089 Specdb::CMs 205091 Specdb::CMs 205093 Specdb::CMs 205094 Specdb::CMs 205097 Specdb::CMs 205098 Specdb::CMs 205101 Specdb::CMs 205103 Specdb::CMs 205105 Specdb::CMs 205107 Specdb::CMs 205109 Specdb::CMs 205111 Specdb::CMs 205113 Specdb::CMs 205115 Specdb::CMs 205117 Specdb::CMs 205119 Specdb::CMs 205121 Specdb::CMs 205123 Specdb::CMs 205125 Specdb::CMs 205127 Specdb::CMs 205129 HMDB39246 #<Reference:0x000055ce3239ef80> Pulses Unknown generic