1.02010-04-08 22:07:20 UTC2019-11-26 03:01:20 UTCFDB006871(+)-Hardwickiic acid(+)-hardwickiic acid is a member of the class of compounds known as colensane and clerodane diterpenoids. Colensane and clerodane diterpenoids are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations (+)-hardwickiic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). (+)-hardwickiic acid can be found in blackcurrant, which makes (+)-hardwickiic acid a potential biomarker for the consumption of this food product.C20H28O3316.4345316.2038447625-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acidCC1CCC2(C)C(CCC=C2C(O)=O)C1(C)CCC1=COC=C1InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)HHWOKJDCJVESIF-UHFFFAOYSA-N belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.Colensane and clerodane diterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsDiterpenoidsAromatic heteropolycyclic compoundsCarbonyl compoundsCarboxylic acidsFuransHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesOxacyclic compoundsAromatic heteropolycyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeClerodane diterpenoidFuranHeteroaromatic compoundHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclelogp5.33logs-4.65solubility7.11e-03 g/llogp5.08pka_strongest_acidic4.46pka_strongest_basic-2.5iupac5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acidaverage_mass316.4345mono_mass316.203844762smilesCC1CCC2(C)C(CCC=C2C(O)=O)C1(C)CCC1=COC=C1formulaC20H28O3inchiInChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)inchikeyHHWOKJDCJVESIF-UHFFFAOYSA-Npolar_surface_area50.44refractivity91.08polarizability36.26rotatable_bond_count4acceptor_count2donor_count1physiological_charge-1formal_charge0Specdb::MsMs52266Specdb::MsMs52267Specdb::MsMs52268Specdb::MsMs151764Specdb::MsMs151765Specdb::MsMs151766Specdb::MsMs3603392Specdb::MsMs3603393Specdb::MsMs3603394Specdb::MsMs3603395Specdb::MsMs3603396Specdb::MsMs3603397BlackcurrantType 1specificRibes nigrum78511