1.0 2011-03-17 23:27:03 UTC 2019-11-26 03:20:44 UTC FDB021693 9,10,11-Trihydroxyumbelliprenin 9,10,11-trihydroxyumbelliprenin is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. 9,10,11-trihydroxyumbelliprenin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 9,10,11-trihydroxyumbelliprenin can be found in anise, which makes 9,10,11-trihydroxyumbelliprenin a potential biomarker for the consumption of this food product. 9,10,11-Trihydroxyumbelliprenin Umbelliprenin; 10',11'-Dihydro, 9'R*,10'S*,11'-trihydroxy C24H32O6 416.5073 416.219888756 7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one 7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}chromen-2-one 146099-78-7 C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1 InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7- PWGFIVDGCMQGCD-CCMQFXHASA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Coumarins and derivatives Fatty alcohols Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Polyols Pyranones and derivatives Secondary alcohols Sesquiterpenoids Tertiary alcohols 1-benzopyran Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Farsesane sesquiterpenoid Fatty acyl Fatty alcohol Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Polyol Pyran Pyranone Secondary alcohol Sesquiterpenoid Terpene lactone Tertiary alcohol logp 3.47 ALOGPS logs -4.74 ALOGPS solubility 7.59e-03 g/l ALOGPS logp 3.09 ChemAxon pka_strongest_acidic 13.01 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 7-{[(2E,6Z)-9,10,11-trihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 416.5073 ChemAxon mono_mass 416.219888756 ChemAxon smiles C\C(CC\C=C(\C)CC(O)C(O)C(C)(C)O)=C/COC1=CC=C2C=CC(=O)OC2=C1 ChemAxon formula C24H32O6 ChemAxon inchi InChI=1S/C24H32O6/c1-16(6-5-7-17(2)14-20(25)23(27)24(3,4)28)12-13-29-19-10-8-18-9-11-22(26)30-21(18)15-19/h7-12,15,20,23,25,27-28H,5-6,13-14H2,1-4H3/b16-12+,17-7- ChemAxon inchikey PWGFIVDGCMQGCD-CCMQFXHASA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 118.44 ChemAxon polarizability 46.12 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1309093 Specdb::MsMs 1309094 Specdb::MsMs 1309095 Specdb::MsMs 1423588 Specdb::MsMs 1423589 Specdb::MsMs 1423590 Specdb::MsMs 3606766 Specdb::MsMs 3606767 Specdb::MsMs 3606768 Specdb::MsMs 3606769 Specdb::MsMs 3606770 Specdb::MsMs 3606771 Anise Type 1 specific Pimpinella anisum 271192