1.0 2010-04-08 22:07:28 UTC 2019-11-26 03:01:31 UTC FDB007133 Oxyglutinosone Oxyglutinosone is a member of the class of compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Oxyglutinosone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oxyglutinosone can be found in potato, which makes oxyglutinosone a potential biomarker for the consumption of this food product. (+)-Oxyglutinosone [3R-(3alpha,4beta,4abeta,6alpha)]-4,4a,5,6,7,8-Hexahydro-3,4a-dihydroxy-4-methyl-6-(1-methylethenyl)-2(3H)-naphthalenone Oxyglutinosone C14H20O3 236.3068 236.141244506 3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one 3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-3,4,5,6,7,8-hexahydronaphthalen-2-one CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3 WTKMNNYAWXFDHL-UHFFFAOYSA-N belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Cyclohexenones Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aliphatic homopolycyclic compounds Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols Tertiary alcohols Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Cyclohexenone Hydrocarbon derivative Organic oxide Secondary alcohol Tertiary alcohol logp 0.94 ALOGPS logs -1.71 ALOGPS solubility 4.64e+00 g/l ALOGPS logp 1.49 ChemAxon pka_strongest_acidic 13 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 3,4a-dihydroxy-4-methyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-one ChemAxon average_mass 236.3068 ChemAxon mono_mass 236.141244506 ChemAxon smiles CC1C(O)C(=O)C=C2CCC(CC12O)C(C)=C ChemAxon formula C14H20O3 ChemAxon inchi InChI=1S/C14H20O3/c1-8(2)10-4-5-11-6-12(15)13(16)9(3)14(11,17)7-10/h6,9-10,13,16-17H,1,4-5,7H2,2-3H3 ChemAxon inchikey WTKMNNYAWXFDHL-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 66.44 ChemAxon polarizability 26.09 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86652 Specdb::MsMs 86653 Specdb::MsMs 86654 Specdb::MsMs 149001 Specdb::MsMs 149002 Specdb::MsMs 149003 Specdb::MsMs 3603689 Specdb::MsMs 3603690 Specdb::MsMs 3603691 Specdb::MsMs 3603692 Specdb::MsMs 3603693 Specdb::MsMs 3603694 Potato Type 1 specific Solanum tuberosum 4113