1.0 2010-04-08 22:12:09 UTC 2019-11-26 03:12:29 UTC FDB015958 1,4-Dimethoxyglucobrassicin Isolated from the roots of Barbarea vulgaris sspecies arcuata. 1,4-Dimethoxyglucobrassicin is found in brassicas. 1,4-Dimethoxyglucobrassicin C18H24N2O11S2 508.52 508.082151 {[(E)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid [(E)-[2-(1,4-dimethoxyindol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+ OTCXWQPXFQXGTP-CPNJWEJPSA-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 heteropolycyclic compounds 3-alkylindoles Alkyl aryl ethers Anisoles Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Substituted pyrroles Sulfenyl compounds Thioglycosides 3-alkylindole Alcohol Alkyl aryl ether Alkylglucosinolate Anisole Aromatic heteropolycyclic compound Azacycle Benzenoid Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Monothioacetal Organic nitrogen compound Organic oxide Organic sulfuric acid or derivatives Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Organosulfur compound Oxacycle Oxane Polyol Primary alcohol Pyrrole S-glycosyl compound Secondary alcohol Substituted pyrrole Sulfenyl compound logp -1.00 ALOGPS logs -2.39 ALOGPS solubility 2.06e+00 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.42 ChemAxon iupac {[(E)-[2-(1,4-dimethoxy-1H-indol-3-yl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid ChemAxon average_mass 508.52 ChemAxon mono_mass 508.082151 ChemAxon smiles CON1C=C(C\C(SC2OC(CO)C(O)C(O)C2O)=N/OS(O)(=O)=O)C2=C1C=CC=C2OC ChemAxon formula C18H24N2O11S2 ChemAxon inchi InChI=1S/C18H24N2O11S2/c1-28-11-5-3-4-10-14(11)9(7-20(10)29-2)6-13(19-31-33(25,26)27)32-18-17(24)16(23)15(22)12(8-21)30-18/h3-5,7,12,15-18,21-24H,6,8H2,1-2H3,(H,25,26,27)/b19-13+ ChemAxon inchikey OTCXWQPXFQXGTP-CPNJWEJPSA-N ChemAxon polar_surface_area 189.5 ChemAxon refractivity 115.35 ChemAxon polarizability 48.25 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22555 Specdb::CMs 45160 Specdb::NmrOneD 138010 Specdb::NmrOneD 138011 Specdb::NmrOneD 138012 Specdb::NmrOneD 138013 Specdb::NmrOneD 138014 Specdb::NmrOneD 138015 Specdb::NmrOneD 138016 Specdb::NmrOneD 138017 Specdb::NmrOneD 138018 Specdb::NmrOneD 138019 Specdb::NmrOneD 138020 Specdb::NmrOneD 138021 Specdb::NmrOneD 138022 Specdb::NmrOneD 138023 Specdb::NmrOneD 138024 Specdb::NmrOneD 138025 Specdb::NmrOneD 138026 Specdb::NmrOneD 138027 Specdb::NmrOneD 138028 Specdb::NmrOneD 138029 Specdb::MsMs 104778 Specdb::MsMs 104779 Specdb::MsMs 104780 Specdb::MsMs 171117 Specdb::MsMs 171118 Specdb::MsMs 171119 Specdb::MsMs 2720364 Specdb::MsMs 2720365 Specdb::MsMs 2720366 Specdb::MsMs 2957787 Specdb::MsMs 2957788 Specdb::MsMs 2957789 HMDB36986 #<Reference:0x000055ce327b6e60> Brassicas Unknown generic 3705