1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:11 UTC FDB017769 3-Methylbutyl glucosinolate Present in horseradish (Armoracia lapathifolia). 3-Methylbutyl glucosinolate is found in horseradish and brassicas. 1-Thio-b-D-glucopyranoside 1-[4-methyl-N-(sulfooxy)pentanimidate], 9CI C12H23NO9S2 389.442 389.081422719 {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid [(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid 76265-22-0 CC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+ IGFSKYBVOPSATL-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. 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 -1.36 ALOGPS logs -1.66 ALOGPS solubility 8.51e+00 g/l ALOGPS logp -2.1 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.23 ChemAxon iupac {[(E)-(4-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid ChemAxon average_mass 389.442 ChemAxon mono_mass 389.081422719 ChemAxon smiles CC(C)CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C12H23NO9S2 ChemAxon inchi InChI=1S/C12H23NO9S2/c1-6(2)3-4-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(5-14)21-12/h6-7,9-12,14-17H,3-5H2,1-2H3,(H,18,19,20)/b13-8+ ChemAxon inchikey IGFSKYBVOPSATL-MDWZMJQESA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 83.8 ChemAxon polarizability 37.09 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10736 Specdb::CMs 45811 Specdb::CMs 151193 Specdb::NmrOneD 26302 Specdb::NmrOneD 26303 Specdb::NmrOneD 26304 Specdb::NmrOneD 26305 Specdb::NmrOneD 26306 Specdb::NmrOneD 26307 Specdb::NmrOneD 26308 Specdb::NmrOneD 26309 Specdb::NmrOneD 26310 Specdb::NmrOneD 26311 Specdb::NmrOneD 26312 Specdb::NmrOneD 26313 Specdb::NmrOneD 26314 Specdb::NmrOneD 26315 Specdb::NmrOneD 26316 Specdb::NmrOneD 26317 Specdb::NmrOneD 26318 Specdb::NmrOneD 26319 Specdb::NmrOneD 26320 Specdb::NmrOneD 26321 Specdb::MsMs 71022 Specdb::MsMs 71023 Specdb::MsMs 71024 Specdb::MsMs 129615 Specdb::MsMs 129616 Specdb::MsMs 129617 Specdb::MsMs 2320520 Specdb::MsMs 2320521 Specdb::MsMs 2320522 Specdb::MsMs 2618933 Specdb::MsMs 2618934 Specdb::MsMs 2618935 HMDB38412 #<Reference:0x000055ce3226e480> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704