1.0 2010-04-08 22:04:57 UTC 2019-11-26 02:56:27 UTC FDB001410 5-Methoxyglucobrassicin 5-methoxyglucobrassicin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. 5-methoxyglucobrassicin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). 5-methoxyglucobrassicin can be found in broccoli, cauliflower, and kohlrabi, which makes 5-methoxyglucobrassicin a potential biomarker for the consumption of these food products. 5-Methyoxy-3-indolylmethylglucosinolate C17H22N2O10S2 478.494 478.071586314 {[(Z)-[2-(5-methoxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid [(Z)-[2-(5-methoxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxysulfonic acid 87593-00-8 OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(OC)C=C23)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1 VGSOGNUJYYDTSG-QEERMAAGSA-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 -0.94 ALOGPS logs -2.56 ALOGPS solubility 1.31e+00 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.39 ChemAxon iupac {[(Z)-[2-(5-methoxy-1H-indol-3-yl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid ChemAxon average_mass 478.494 ChemAxon mono_mass 478.071586314 ChemAxon smiles OC[C@H]1O[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CNC3=CC=C(OC)C=C23)[C@H](O)[C@@H](O)[C@@H]1O ChemAxon formula C17H22N2O10S2 ChemAxon inchi InChI=1S/C17H22N2O10S2/c1-27-9-2-3-11-10(5-9)8(6-18-11)4-13(19-29-31(24,25)26)30-17-16(23)15(22)14(21)12(7-20)28-17/h2-3,5-6,12,14-18,20-23H,4,7H2,1H3,(H,24,25,26)/b19-13-/t12-,14-,15+,16-,17+/m1/s1 ChemAxon inchikey VGSOGNUJYYDTSG-QEERMAAGSA-N ChemAxon polar_surface_area 191.13 ChemAxon refractivity 107.7 ChemAxon polarizability 44.44 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46773 Specdb::MsMs 46774 Specdb::MsMs 46775 Specdb::MsMs 146106 Specdb::MsMs 146107 Specdb::MsMs 146108 Specdb::MsMs 3597253 Specdb::MsMs 3597254 Specdb::MsMs 3597255 Specdb::MsMs 3597256 Specdb::MsMs 3597257 Specdb::MsMs 3597258 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379