1.0 2010-04-08 22:14:26 UTC 2019-11-26 03:17:37 UTC FDB019555 4-Mercaptobutyl glucosinolate Isolated from the leaves of Eruca sativa (rocket). 4-Mercaptobutyl glucosinolate is found in brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-5-thiopentanimidate], 9CI 4-Mercaptobutyl glucosinolate C11H21NO9S3 407.481 407.037843345 {[(E)-(5-sulfanyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid [(E)-(5-sulfanyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid OCC1OC(S\C(CCCCS)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C11H21NO9S3/c13-5-6-8(14)9(15)10(16)11(20-6)23-7(3-1-2-4-22)12-21-24(17,18)19/h6,8-11,13-16,22H,1-5H2,(H,17,18,19)/b12-7+ KQCBSBJKABPMAT-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 Alkylthiols 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 Aliphatic heteromonocyclic compound Alkylglucosinolate Alkylthiol 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 logp -1.06 ALOGPS logs -2.06 ALOGPS solubility 3.52e+00 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.27 ChemAxon iupac {[(E)-(5-sulfanyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid ChemAxon average_mass 407.481 ChemAxon mono_mass 407.037843345 ChemAxon smiles OCC1OC(S\C(CCCCS)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C11H21NO9S3 ChemAxon inchi InChI=1S/C11H21NO9S3/c13-5-6-8(14)9(15)10(16)11(20-6)23-7(3-1-2-4-22)12-21-24(17,18)19/h6,8-11,13-16,22H,1-5H2,(H,17,18,19)/b12-7+ ChemAxon inchikey KQCBSBJKABPMAT-KPKJPENVSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 87.21 ChemAxon polarizability 38.45 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23895 Specdb::CMs 46623 Specdb::CMs 168053 Specdb::NmrOneD 36782 Specdb::NmrOneD 36783 Specdb::NmrOneD 36784 Specdb::NmrOneD 36785 Specdb::NmrOneD 36786 Specdb::NmrOneD 36787 Specdb::NmrOneD 36788 Specdb::NmrOneD 36789 Specdb::NmrOneD 36790 Specdb::NmrOneD 36791 Specdb::NmrOneD 36792 Specdb::NmrOneD 36793 Specdb::NmrOneD 36794 Specdb::NmrOneD 36795 Specdb::NmrOneD 36796 Specdb::NmrOneD 36797 Specdb::NmrOneD 36798 Specdb::NmrOneD 36799 Specdb::NmrOneD 36800 Specdb::NmrOneD 36801 Specdb::MsMs 90639 Specdb::MsMs 90640 Specdb::MsMs 90641 Specdb::MsMs 153831 Specdb::MsMs 153832 Specdb::MsMs 153833 Specdb::MsMs 2273400 Specdb::MsMs 2273401 Specdb::MsMs 2273402 Specdb::MsMs 3069393 Specdb::MsMs 3069394 Specdb::MsMs 3069395 HMDB39895 #<Reference:0x000055ce333c7628> Brassicas Unknown generic 3705