1.0 2010-04-08 22:06:47 UTC 2019-11-26 03:00:42 UTC FDB005674 1,2-Anhydrido-4,5-dihydroniveusin A 1,2-anhydrido-4,5-dihydroniveusin a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-anhydrido-4,5-dihydroniveusin a can be found in sunflower, which makes 1,2-anhydrido-4,5-dihydroniveusin a a potential biomarker for the consumption of this food product. 1,2-ANHYDRIDO-4,5-DIHYDO-NIVEUSIN-A C20H24O7 376.4004 376.152203122 (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate 302-72-7 C\C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8-/t14-,15-,16+,19?,20?/m1/s1 ZXQIVEHVNKQIIU-SJVMCZOVSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Fatty acid esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Dihydrofurans Enoate esters Gamma butyrolactones Hemiacetals Hydrocarbon derivatives Organic oxides Oxacyclic compounds Primary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Dihydrofuran Enoate ester Fatty acid ester Gamma butyrolactone Hemiacetal Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Tetrahydrofuran logp 0.92 ALOGPS logs -2.73 ALOGPS solubility 7.06e-01 g/l ALOGPS logp 2.03 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (1R,2Z,4R,8R,9R,11R)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradeca-2,12-dien-9-yl (2E)-2-methylbut-2-enoate ChemAxon average_mass 376.4004 ChemAxon mono_mass 376.152203122 ChemAxon smiles C\C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C=C2)\C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12 ChemAxon formula C20H24O7 ChemAxon inchi InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5+,13-8-/t14-,15-,16+,19?,20?/m1/s1 ChemAxon inchikey ZXQIVEHVNKQIIU-SJVMCZOVSA-N ChemAxon polar_surface_area 102.29 ChemAxon refractivity 98.27 ChemAxon polarizability 38.47 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 95151 Specdb::MsMs 95152 Specdb::MsMs 95153 Specdb::MsMs 159339 Specdb::MsMs 159340 Specdb::MsMs 159341 Sunflower Type 1 specific Helianthus annuus 4232 16.1 16.1 16.1 mg/100 g