1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:11 UTC FDB017761 Glucocheirolin Isolated from seeds of many crucifers. Glucocheirolin is found in many foods, some of which are brassicas, cauliflower, turnip, and swede. 3-(Methylsulfonyl)propyl glucosinolate Glucocheirolin C11H21NO11S3 439.48 439.027672589 {[(E)-(4-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid [(E)-(4-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid 554-86-9 CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+ OFKKQTQFWWIRBD-KPKJPENVSA-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 Sulfones 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 Sulfone Sulfonyl logp -1.80 ALOGPS logs -1.72 ALOGPS solubility 8.46e+00 g/l ALOGPS melting_point Mp 168° (K salt) logp -5.1 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.56 ChemAxon iupac {[(E)-(4-methanesulfonyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid ChemAxon average_mass 439.48 ChemAxon mono_mass 439.027672589 ChemAxon smiles CS(=O)(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO11S3 ChemAxon inchi InChI=1S/C11H21NO11S3/c1-25(17,18)4-2-3-7(12-23-26(19,20)21)24-11-10(16)9(15)8(14)6(5-13)22-11/h6,8-11,13-16H,2-5H2,1H3,(H,19,20,21)/b12-7+ ChemAxon inchikey OFKKQTQFWWIRBD-KPKJPENVSA-N ChemAxon polar_surface_area 200.25 ChemAxon refractivity 88.77 ChemAxon polarizability 39.6 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12603 Specdb::CMs 45806 Specdb::CMs 167653 Specdb::MsMs 51351 Specdb::MsMs 51352 Specdb::MsMs 51353 Specdb::MsMs 159831 Specdb::MsMs 159832 Specdb::MsMs 159833 Specdb::MsMs 2737909 Specdb::MsMs 2737910 Specdb::MsMs 2737911 Specdb::MsMs 2970468 Specdb::MsMs 2970469 Specdb::MsMs 2970470 Specdb::NmrOneD 26202 Specdb::NmrOneD 26203 Specdb::NmrOneD 26204 Specdb::NmrOneD 26205 Specdb::NmrOneD 26206 Specdb::NmrOneD 26207 Specdb::NmrOneD 26208 Specdb::NmrOneD 26209 Specdb::NmrOneD 26210 Specdb::NmrOneD 26211 Specdb::NmrOneD 26212 Specdb::NmrOneD 26213 Specdb::NmrOneD 26214 Specdb::NmrOneD 26215 Specdb::NmrOneD 26216 Specdb::NmrOneD 26217 Specdb::NmrOneD 26218 Specdb::NmrOneD 26219 Specdb::NmrOneD 26220 Specdb::NmrOneD 26221 HMDB38407 #<Reference:0x000055ce31d55660> Brassicas Unknown generic 3705 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Horseradish Type 1 specific Armoracia rusticana 3704 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350