1.0 2010-04-08 22:12:18 UTC 2025-11-19 01:45:23 UTC FDB016210 (2R)-2-Hydroxy-2-phenylethyl glucosinolate Constituent of Barbarea vulgaris (winter cress). (2R)-2-Hydroxy-2-phenylethyl glucosinolate is found in brassicas. C15H21NO10S2 439.458 439.060687277 {[(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid [(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+ GAPDDBFHNYHZIS-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 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 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 Polyol Primary alcohol S-glycosyl compound Secondary alcohol Sulfenyl compound logp -1.44 ALOGPS logs -1.82 ALOGPS solubility 6.63e+00 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.38 ChemAxon iupac {[(E)-(3-hydroxy-3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid ChemAxon average_mass 439.458 ChemAxon mono_mass 439.060687277 ChemAxon smiles OCC1OC(S\C(CC(O)C2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C15H21NO10S2 ChemAxon inchi InChI=1S/C15H21NO10S2/c17-7-10-12(19)13(20)14(21)15(25-10)27-11(16-26-28(22,23)24)6-9(18)8-4-2-1-3-5-8/h1-5,9-10,12-15,17-21H,6-7H2,(H,22,23,24)/b16-11+ ChemAxon inchikey GAPDDBFHNYHZIS-LFIBNONCSA-N ChemAxon polar_surface_area 186.34 ChemAxon refractivity 96.11 ChemAxon polarizability 40.45 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20893 Specdb::CMs 45266 Specdb::CMs 149701 Specdb::MsMs 87156 Specdb::MsMs 87157 Specdb::MsMs 87158 Specdb::MsMs 149604 Specdb::MsMs 149605 Specdb::MsMs 149606 Specdb::MsMs 2353429 Specdb::MsMs 2353430 Specdb::MsMs 2353431 Specdb::MsMs 2586022 Specdb::MsMs 2586023 Specdb::MsMs 2586024 Specdb::NmrOneD 139530 Specdb::NmrOneD 139531 Specdb::NmrOneD 139532 Specdb::NmrOneD 139533 Specdb::NmrOneD 139534 Specdb::NmrOneD 139535 Specdb::NmrOneD 139536 Specdb::NmrOneD 139537 Specdb::NmrOneD 139538 Specdb::NmrOneD 139539 Specdb::NmrOneD 139540 Specdb::NmrOneD 139541 Specdb::NmrOneD 139542 Specdb::NmrOneD 139543 Specdb::NmrOneD 139544 Specdb::NmrOneD 139545 Specdb::NmrOneD 139546 Specdb::NmrOneD 139547 Specdb::NmrOneD 139548 Specdb::NmrOneD 139549 HMDB0037205 Brassicas Unknown generic 3705