1.0 2010-04-08 22:11:43 UTC 2019-11-26 03:11:19 UTC FDB015229 3-Methylpentyl glucosinolate Constituent of Raphanus sativus (radish) and Wasabia japonica (Japanese horseradish). 3-Methylpentyl glucosinolate is found in many foods, some of which are brassicas, wasabi, radish, and root vegetables. 1-Thio-b-D-glucopyranose 1-[4-methyl-N-(sulfooxy)hexanimidate] C13H25NO9S2 403.469 403.097072783 {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid [(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxysulfonic acid CCC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+ ISQHSPNQOCVWOY-NTEUORMPSA-N belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Alkylglucosinolates Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Thioglycosides Alcohol Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -0.96 ALOGPS logs -1.86 ALOGPS solubility 5.59e+00 g/l ALOGPS logp -1.6 ChemAxon pka_strongest_acidic -3.4 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hexylidene)amino]oxy}sulfonic acid ChemAxon average_mass 403.469 ChemAxon mono_mass 403.097072783 ChemAxon smiles CCC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C13H25NO9S2 ChemAxon inchi InChI=1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+ ChemAxon inchikey ISQHSPNQOCVWOY-NTEUORMPSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 88.4 ChemAxon polarizability 38.95 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18100 Specdb::CMs 44832 Specdb::CMs 162565 Specdb::MsMs 68118 Specdb::MsMs 68119 Specdb::MsMs 68120 Specdb::MsMs 126075 Specdb::MsMs 126076 Specdb::MsMs 126077 Specdb::MsMs 2693249 Specdb::MsMs 2693250 Specdb::MsMs 2693251 Specdb::MsMs 2986114 Specdb::MsMs 2986115 Specdb::MsMs 2986116 Specdb::NmrOneD 135930 Specdb::NmrOneD 135931 Specdb::NmrOneD 135932 Specdb::NmrOneD 135933 Specdb::NmrOneD 135934 Specdb::NmrOneD 135935 Specdb::NmrOneD 135936 Specdb::NmrOneD 135937 Specdb::NmrOneD 135938 Specdb::NmrOneD 135939 Specdb::NmrOneD 135940 Specdb::NmrOneD 135941 Specdb::NmrOneD 135942 Specdb::NmrOneD 135943 Specdb::NmrOneD 135944 Specdb::NmrOneD 135945 Specdb::NmrOneD 135946 Specdb::NmrOneD 135947 Specdb::NmrOneD 135948 Specdb::NmrOneD 135949 HMDB36355 #<Reference:0x000055ce32200368> Brassicas Unknown generic 3705 Radish Type 1 specific Raphanus sativus 3726 Root vegetables Unknown generic Wasabi Type 1 specific Wasabia japonica 75806