1.0 2010-04-08 22:15:04 UTC 2025-11-19 02:32:12 UTC FDB020493 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol Constituent of the roots of Angelica archangelica (angelica). 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol is found in fats and oils, herbs and spices, and green vegetables. 3'-(1''-(3-Methylbutanoyl))-angeloyl vaginidiol C24H28O7 428.4749 428.18350325 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate 143061-67-0 C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- HQKAYCHMYMSSEQ-AUWJEWJLSA-N belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Angular furanocoumarins Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Carbonyl compounds Coumarans Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Angular furanocoumarin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Coumaran Dicarboxylic acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 4.79 ALOGPS logs -4.97 ALOGPS solubility 4.56e-03 g/l ALOGPS melting_point Mp 67-70° logp 4.9 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 8-{2-[(3-methylbutanoyl)oxy]propan-2-yl}-2-oxo-2H,8H,9H-furo[2,3-h]chromen-9-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 428.4749 ChemAxon mono_mass 428.18350325 ChemAxon smiles C\C=C(\C)C(=O)OC1C(OC2=C1C1=C(C=C2)C=CC(=O)O1)C(C)(C)OC(=O)CC(C)C ChemAxon formula C24H28O7 ChemAxon inchi InChI=1S/C24H28O7/c1-7-14(4)23(27)30-21-19-16(10-8-15-9-11-17(25)29-20(15)19)28-22(21)24(5,6)31-18(26)12-13(2)3/h7-11,13,21-22H,12H2,1-6H3/b14-7- ChemAxon inchikey HQKAYCHMYMSSEQ-AUWJEWJLSA-N ChemAxon polar_surface_area 88.13 ChemAxon refractivity 114.31 ChemAxon polarizability 45.42 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22351 Specdb::CMs 162725 Specdb::MsMs 315658 Specdb::MsMs 315659 Specdb::MsMs 315660 Specdb::MsMs 361720 Specdb::MsMs 361721 Specdb::MsMs 361722 Specdb::MsMs 452238 Specdb::MsMs 2285356 Specdb::MsMs 2285357 Specdb::MsMs 2285358 Specdb::MsMs 3080970 Specdb::MsMs 3080971 Specdb::MsMs 3080972 HMDB40691 #<Reference:0x000055ce31ccff60> Fats and oils Unknown generic Green vegetables Unknown generic Herbs and Spices Unknown generic