1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:10 UTC FDB017757 Glucoraphenin Glucoraphenin is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. Glucoraphenin is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). Glucoraphenin can be found in radish, which makes glucoraphenin a potential biomarker for the consumption of this food product. 4-(Methylsulfinyl)-3-butenyl glucosinolate 4-Methylsufinyl-3-butenyl glucosinolate 4-Methylsulfinyl-3-butenyl glucosinolate Glucoraphenin C12H21NO10S3 435.491 435.032757967 {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid [(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxysulfonic acid 28463-24-3 CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+ ZFLXCZJBYSPSKU-WOXYBUCVSA-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 Aliphatic heteromonocyclic compounds Hydrocarbon derivatives Monothioacetals Organic oxides Organic sulfuric acids and derivatives Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sulfenyl compounds Sulfinyl compounds Sulfoxides Thioglycosides Alcohol Aliphatic heteromonocyclic compound Alkylglucosinolate Glycosyl compound Hydrocarbon derivative 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 Sulfinyl compound Sulfoxide logp -1.28 ALOGPS logs -1.74 ALOGPS solubility 7.95e+00 g/l ALOGPS melting_point Mp 155-156° (tetra-Ac, K salt) logp -4.6 ChemAxon pka_strongest_acidic -3.8 ChemAxon pka_strongest_basic -0.48 ChemAxon iupac {[(E)-[(4E)-5-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene]amino]oxy}sulfonic acid ChemAxon average_mass 435.491 ChemAxon mono_mass 435.032757967 ChemAxon smiles CS(=O)\C=C\CC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C12H21NO10S3 ChemAxon inchi InChI=1S/C12H21NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h3,5,7,9-12,14-17H,2,4,6H2,1H3,(H,19,20,21)/b5-3+,13-8+ ChemAxon inchikey ZFLXCZJBYSPSKU-WOXYBUCVSA-N ChemAxon polar_surface_area 183.18 ChemAxon refractivity 93.75 ChemAxon polarizability 40.69 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 87849 Specdb::MsMs 87850 Specdb::MsMs 87851 Specdb::MsMs 150450 Specdb::MsMs 150451 Specdb::MsMs 150452 Specdb::MsMs 3606218 Specdb::MsMs 3606219 Specdb::MsMs 3606220 Specdb::MsMs 3606221 Specdb::MsMs 3606222 Specdb::MsMs 3606223 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Radish Type 1 specific Raphanus sativus 3726