1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017780 3-Phenylpropyl glucosinolate Present in horseradish (Armoracia lapathifolia). 3-Phenylpropyl glucosinolate is found in horseradish and brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenebutanimidate], 9CI C16H23NO9S2 437.485 437.081422719 {[(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid [(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid 76265-25-3 OCC1OC(S\C(CCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+ AAVHHGNQWFTUKS-SFQUDFHCSA-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 Aromatic heteromonocyclic compounds Benzene and substituted derivatives 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 Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety 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 -0.91 ALOGPS logs -2.32 ALOGPS solubility 2.11e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac {[(E)-(4-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid ChemAxon average_mass 437.485 ChemAxon mono_mass 437.081422719 ChemAxon smiles OCC1OC(S\C(CCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C16H23NO9S2 ChemAxon inchi InChI=1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+ ChemAxon inchikey AAVHHGNQWFTUKS-SFQUDFHCSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 99.35 ChemAxon polarizability 42.04 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20798 Specdb::CMs 45821 Specdb::CMs 131784 Specdb::CMs 139518 Specdb::MsMs 79611 Specdb::MsMs 79612 Specdb::MsMs 79613 Specdb::MsMs 140256 Specdb::MsMs 140257 Specdb::MsMs 140258 Specdb::MsMs 2337865 Specdb::MsMs 2337866 Specdb::MsMs 2337867 Specdb::MsMs 2624447 Specdb::MsMs 2624448 Specdb::MsMs 2624449 Specdb::NmrOneD 26502 Specdb::NmrOneD 26503 Specdb::NmrOneD 26504 Specdb::NmrOneD 26505 Specdb::NmrOneD 26506 Specdb::NmrOneD 26507 Specdb::NmrOneD 26508 Specdb::NmrOneD 26509 Specdb::NmrOneD 26510 Specdb::NmrOneD 26511 Specdb::NmrOneD 26512 Specdb::NmrOneD 26513 Specdb::NmrOneD 26514 Specdb::NmrOneD 26515 Specdb::NmrOneD 26516 Specdb::NmrOneD 26517 Specdb::NmrOneD 26518 Specdb::NmrOneD 26519 Specdb::NmrOneD 26520 Specdb::NmrOneD 26521 HMDB38422 #<Reference:0x000055ce32432fa0> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704