1.0 2010-04-08 22:07:50 UTC 2019-11-26 03:01:54 UTC FDB007935 (11S,13)-Dihydro-8-deoxylactucin (11s,13)-dihydro-8-deoxylactucin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (11s,13)-dihydro-8-deoxylactucin can be found in chicory, which makes (11s,13)-dihydro-8-deoxylactucin a potential biomarker for the consumption of this food product. C15H18O4 262.301 262.120509064 (9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione (9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione [H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(C)C12 InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8?,10?,13-,14-/m0/s1 SNIFBMIPCYBVSS-IGPXNYDSSA-N belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Gamma butyrolactones Organic compounds Organoheterocyclic compounds Lactones Gamma butyrolactones Aliphatic heteropolycyclic compounds Carboxylic acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Primary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Gamma butyrolactone Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Primary alcohol Tetrahydrofuran logp 1.17 ALOGPS logs -2.70 ALOGPS solubility 5.19e-01 g/l ALOGPS logp 1.19 ChemAxon pka_strongest_acidic 13.66 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione ChemAxon average_mass 262.301 ChemAxon mono_mass 262.120509064 ChemAxon smiles [H]C1CC(C)=C2C(=O)C=C(CO)[C@]2([H])[C@H]2OC(=O)C(C)C12 ChemAxon formula C15H18O4 ChemAxon inchi InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8?,10?,13-,14-/m0/s1 ChemAxon inchikey SNIFBMIPCYBVSS-IGPXNYDSSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 70.49 ChemAxon polarizability 27.7 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 45096 Specdb::MsMs 45097 Specdb::MsMs 45098 Specdb::MsMs 116919 Specdb::MsMs 116920 Specdb::MsMs 116921 Specdb::MsMs 3604574 Specdb::MsMs 3604575 Specdb::MsMs 3604576 Specdb::MsMs 3604577 Specdb::MsMs 3604578 Specdb::MsMs 3604579 Chicory Type 1 specific Cichorium intybus 13427 Bitter 732