1.02010-04-08 22:13:18 UTC2019-11-26 03:15:12 UTCFDB017775GlucobrassicanapinIsolated from rape (Brassica napus) and other Brassica species Glucobrassicanapin is found in many foods, some of which are swede, chinese mustard, chinese cabbage, and horseradish.1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-hexenimidate], 9CIGlucobrassicanapinC12H21NO9S2387.426387.065772655{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acid[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxysulfonic acid19041-10-2OCC1OC(S\C(CCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1OInChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+XMJFVIGTHMOGNZ-MDWZMJQESA-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 compoundsThioglycosidesAlcoholAliphatic heteromonocyclic compoundAlkylglucosinolateGlycosyl compoundHydrocarbon derivativeMonothioacetalOrganic nitrogen compoundOrganic oxideOrganic sulfuric acid or derivativesOrganoheterocyclic compoundOrganonitrogen compoundOrganopnictogen compoundOrganosulfur compoundOxacycleOxanePolyolPrimary alcoholS-glycosyl compoundSecondary alcoholSulfenyl compoundlogp-1.47logs-1.64solubility8.95e+00 g/llogp-2.2pka_strongest_acidic-3.5pka_strongest_basic-0.26iupac{[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-5-en-1-ylidene)amino]oxy}sulfonic acidaverage_mass387.426mono_mass387.065772655smilesOCC1OC(S\C(CCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1OformulaC12H21NO9S2inchiInChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+inchikeyXMJFVIGTHMOGNZ-MDWZMJQESA-Npolar_surface_area166.11refractivity83.9polarizability36.85rotatable_bond_count9acceptor_count9donor_count5physiological_charge-1formal_charge0Specdb::CMs20401Specdb::CMs45816Specdb::MsMs84822Specdb::MsMs84823Specdb::MsMs84824Specdb::MsMs146772Specdb::MsMs146773Specdb::MsMs146774HMDB384175397#<Reference:0x0000555674cc8e98>BrassicasUnknowngeneric3705BroccoliType 1specificBrassica oleracea var. italica36774CabbageType 1specificBrassica oleracea var. capitata3716CapersType 1specificCapparis spinosa65558CauliflowerType 1specificBrassica oleracea var. botrytis3715Chinese cabbageType 1specificBrassica rapa3711Chinese mustardType 1specificBrassica juncea3707HorseradishType 1specificArmoracia rusticana3704MustardType 2specificSwedeType 1specificBrassica napus3708TurnipType 1specificBrassica rapa var. rapa51350WasabiType 1specificWasabia japonica75806White cabbageType 1specificBrassica oleracea L. var. capitata L. f. alba DC.White mustardType 1specificSinapis alba3728quinone-reductase inducer1277