1.02010-04-08 22:13:17 UTC2019-11-26 03:15:10 UTCFDB017760GlucoiberinIsolated from seeds of Brassica oleracea and other crucifers. Glucoiberin is found in many foods, some of which are white cabbage, cabbage, broccoli, and brussel sprouts.3-(Methylsulfinyl)propyl glucosinolateGlucoiberinC11H21NO10S3423.48423.032757967{[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid554-88-1CS(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=OInChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+PHYYADMVYQURSX-KPKJPENVSA-N belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain.AlkylglucosinolatesOrganic compoundsOrganic oxygen compoundsOrganooxygen compoundsCarbohydrates and carbohydrate conjugatesAliphatic heteromonocyclic compoundsHydrocarbon derivativesMonothioacetalsOrganic oxidesOrganic sulfuric acids and derivativesOrganonitrogen compoundsOrganopnictogen compoundsOxacyclic compoundsOxanesPolyolsPrimary alcoholsSecondary alcoholsSulfenyl compoundsSulfinyl compoundsSulfoxidesThioglycosidesAlcoholAliphatic heteromonocyclic compoundAlkylglucosinolateGlycosyl compoundHydrocarbon derivativeMonothioacetalOrganic nitrogen compoundOrganic oxideOrganic sulfuric acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundOrganosulfur compoundOxacycleOxanePolyolPrimary alcoholS-glycosyl compoundSecondary alcoholSulfenyl compoundSulfinyl compoundSulfoxidelogp-1.50logs-1.29solubility2.16e+01 g/lmelting_pointMp 142-144 dec. (as K salt)logp-5.1pka_strongest_acidic-3.7pka_strongest_basic-0.51iupac{[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acidaverage_mass423.48mono_mass423.032757967smilesCS(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=OformulaC11H21NO10S3inchiInChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+inchikeyPHYYADMVYQURSX-KPKJPENVSA-Npolar_surface_area183.18refractivity89.02polarizability38.89rotatable_bond_count9acceptor_count10donor_count5physiological_charge-1formal_charge0Specdb::CMs15128Specdb::CMs45805Specdb::MsMs47187Specdb::MsMs47188Specdb::MsMs47189Specdb::MsMs139578Specdb::MsMs139579Specdb::MsMs139580HMDB384065406#<Reference:0x0000555675858358>BrassicasUnknowngeneric3705BroccoliType 1specificBrassica oleracea var. italica3677453.92333366.9134.302umol/g Brussel sproutsType 1specificBrassica oleracea var. gemmifera17861624.85824.85824.858umol/gCabbageType 1specificBrassica oleracea var. capitata3716CapersType 1specificCapparis spinosa65558CauliflowerType 1specificBrassica oleracea var. botrytis371519.156520.9517.363umol/gChinese cabbageType 1specificBrassica rapa3711Common cabbageType 1specificBrassica oleracea3712HorseradishType 1specificArmoracia rusticana3704KaleType 1specificBrassica napus var. pabulariaKohlrabiType 1specificBrassica oleracea var. gongylodes109379Savoy cabbageType 1specificBrassica oleracea var. sabauda1216010TurnipType 1specificBrassica rapa var. rapa51350White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.quinone-reductase inducer1277