1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:12 UTC FDB017773 4-Phenylbutyl glucosinolate Present in horseradish (Armoracia lapathifolia). 4-Phenylbutyl glucosinolate is found in horseradish and brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenepentanimidate], 9CI C17H25NO9S2 451.512 451.097072783 {[(E)-(5-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid [(E)-(5-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid 76265-26-4 OCC1OC(S\C(CCCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+ PJZFULXMEGMUDK-QGOAFFKASA-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 -0.53 ALOGPS logs -2.52 ALOGPS solubility 1.37e+00 g/l ALOGPS logp -0.78 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.11 ChemAxon iupac {[(E)-(5-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid ChemAxon average_mass 451.512 ChemAxon mono_mass 451.097072783 ChemAxon smiles OCC1OC(S\C(CCCCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C17H25NO9S2 ChemAxon inchi InChI=1S/C17H25NO9S2/c19-10-12-14(20)15(21)16(22)17(26-12)28-13(18-27-29(23,24)25)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,14-17,19-22H,4-5,8-10H2,(H,23,24,25)/b18-13+ ChemAxon inchikey PJZFULXMEGMUDK-QGOAFFKASA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 103.95 ChemAxon polarizability 44.79 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17955 Specdb::CMs 45814 Specdb::CMs 150700 Specdb::MsMs 71754 Specdb::MsMs 71755 Specdb::MsMs 71756 Specdb::MsMs 130488 Specdb::MsMs 130489 Specdb::MsMs 130490 Specdb::MsMs 2340720 Specdb::MsMs 2340721 Specdb::MsMs 2340722 Specdb::MsMs 2625623 Specdb::MsMs 2625624 Specdb::MsMs 2625625 Specdb::NmrOneD 26362 Specdb::NmrOneD 26363 Specdb::NmrOneD 26364 Specdb::NmrOneD 26365 Specdb::NmrOneD 26366 Specdb::NmrOneD 26367 Specdb::NmrOneD 26368 Specdb::NmrOneD 26369 Specdb::NmrOneD 26370 Specdb::NmrOneD 26371 Specdb::NmrOneD 26372 Specdb::NmrOneD 26373 Specdb::NmrOneD 26374 Specdb::NmrOneD 26375 Specdb::NmrOneD 26376 Specdb::NmrOneD 26377 Specdb::NmrOneD 26378 Specdb::NmrOneD 26379 Specdb::NmrOneD 26380 Specdb::NmrOneD 26381 HMDB38415 #<Reference:0x000055ce305dae90> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704