1.0 2010-04-08 22:12:15 UTC 2025-11-19 01:44:26 UTC FDB016126 (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate Constituent of Barbarea vulgaris sspecies arcuata. (2R)-2-Hydroxy-2-(4-hydroxyphenyl)ethyl glucosinolate is found in brassicas. C15H21NO11S2 455.457 455.055601899 {[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid [(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxysulfonic acid OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+ KSAPVDOWZWODPA-LFIBNONCSA-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 1-hydroxy-2-unsubstituted benzenoids Aromatic alcohols 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 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkylglucosinolate Aromatic alcohol 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 Phenol Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -1.50 ALOGPS logs -1.72 ALOGPS solubility 8.59e+00 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.52 ChemAxon iupac {[(E)-[3-hydroxy-3-(4-hydroxyphenyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene]amino]oxy}sulfonic acid ChemAxon average_mass 455.457 ChemAxon mono_mass 455.055601899 ChemAxon smiles OCC1OC(S\C(CC(O)C2=CC=C(O)C=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C15H21NO11S2 ChemAxon inchi InChI=1S/C15H21NO11S2/c17-6-10-12(20)13(21)14(22)15(26-10)28-11(16-27-29(23,24)25)5-9(19)7-1-3-8(18)4-2-7/h1-4,9-10,12-15,17-22H,5-6H2,(H,23,24,25)/b16-11+ ChemAxon inchikey KSAPVDOWZWODPA-LFIBNONCSA-N ChemAxon polar_surface_area 206.57 ChemAxon refractivity 98.09 ChemAxon polarizability 41.51 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81990 Specdb::MsMs 81991 Specdb::MsMs 81992 Specdb::MsMs 143238 Specdb::MsMs 143239 Specdb::MsMs 143240 Specdb::MsMs 2780884 Specdb::MsMs 2780885 Specdb::MsMs 2780886 Specdb::MsMs 2924614 Specdb::MsMs 2924615 Specdb::MsMs 2924616 Specdb::CMs 17952 Specdb::CMs 45249 Specdb::CMs 158279 Specdb::NmrOneD 139050 Specdb::NmrOneD 139051 Specdb::NmrOneD 139052 Specdb::NmrOneD 139053 Specdb::NmrOneD 139054 Specdb::NmrOneD 139055 Specdb::NmrOneD 139056 Specdb::NmrOneD 139057 Specdb::NmrOneD 139058 Specdb::NmrOneD 139059 Specdb::NmrOneD 139060 Specdb::NmrOneD 139061 Specdb::NmrOneD 139062 Specdb::NmrOneD 139063 Specdb::NmrOneD 139064 Specdb::NmrOneD 139065 Specdb::NmrOneD 139066 Specdb::NmrOneD 139067 Specdb::NmrOneD 139068 Specdb::NmrOneD 139069 HMDB0037132 Brassicas Unknown generic 3705