1.02010-04-08 22:07:28 UTC2019-11-26 03:01:31 UTCFDB007140RisbitinRisbitin, also known as rishitin, (1s-(1alpha,2beta,3alpha,7beta))-isomer, is a member of the class of compounds known as 1,2-diols. 1,2-diols are polyols containing an alcohol group at two adjacent positions. Risbitin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Risbitin can be found in potato, which makes risbitin a potential biomarker for the consumption of this food product. C14H22O2222.328222.161979948(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diolrishitin18178-54-6[H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]InChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1XSCYYIVXGBKTOC-GZZJDILISA-N belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.1,2-diolsOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsAlcohols and polyolsAliphatic homopolycyclic compoundsHydrocarbon derivativesSecondary alcohols1,2-diolAliphatic homopolycyclic compoundHydrocarbon derivativeSecondary alcoholSesquiterpenoids (C15)polyollogp1.91logs-2.17solubility1.51e+00 g/llogp1.79pka_strongest_acidic13.69pka_strongest_basic-3.2iupac(1S,2R,3R,7R)-1-methyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydronaphthalene-2,3-diolaverage_mass222.328mono_mass222.161979948smiles[H]O[C@]1([H])C([H])([H])C2=C(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])O[H]formulaC14H22O2inchiInChI=1S/C14H22O2/c1-8(2)10-4-5-11-7-13(15)14(16)9(3)12(11)6-10/h9-10,13-16H,1,4-7H2,2-3H3/t9-,10+,13+,14+/m0/s1inchikeyXSCYYIVXGBKTOC-GZZJDILISA-Npolar_surface_area40.46refractivity65.66polarizability25.8rotatable_bond_count1acceptor_count2donor_count2physiological_charge0formal_charge0Specdb::CMs5737Specdb::MsMs87465Specdb::MsMs87466Specdb::MsMs87467Specdb::MsMs149976Specdb::MsMs149977Specdb::MsMs149978Specdb::MsMs3603701Specdb::MsMs3603702Specdb::MsMs3603703Specdb::MsMs3603704Specdb::MsMs3603705Specdb::MsMs3603706Garden tomatoType 1specificSolanum lycopersicum4081PotatoType 1specificSolanum tuberosum4113