1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017784 Butyl glucosinolate Present in seeds of Brassica oleracea (cabbage). Butyl glucosinolate is found in horseradish and brassicas. 1-Thio-b-D-glucopyranose 1[N-(sulfooxy)pentanimidate], 9CI n-Butyl glucosinolate C11H21NO9S2 375.416 375.065772655 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid 35535-42-3 CCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ SYVVJZLOTVDBCP-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 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 logp -1.40 ALOGPS logs -1.40 ALOGPS solubility 1.48e+01 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.29 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid ChemAxon average_mass 375.416 ChemAxon mono_mass 375.065772655 ChemAxon smiles CCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO9S2 ChemAxon inchi InChI=1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+ ChemAxon inchikey SYVVJZLOTVDBCP-KPKJPENVSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 79.25 ChemAxon polarizability 35.15 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24172 Specdb::CMs 45825 Specdb::CMs 174611 Specdb::MsMs 88278 Specdb::MsMs 88279 Specdb::MsMs 88280 Specdb::MsMs 150975 Specdb::MsMs 150976 Specdb::MsMs 150977 Specdb::MsMs 3053369 Specdb::MsMs 3053370 Specdb::MsMs 3053371 Specdb::MsMs 3116457 Specdb::MsMs 3116458 Specdb::MsMs 3116459 Specdb::NmrOneD 26582 Specdb::NmrOneD 26583 Specdb::NmrOneD 26584 Specdb::NmrOneD 26585 Specdb::NmrOneD 26586 Specdb::NmrOneD 26587 Specdb::NmrOneD 26588 Specdb::NmrOneD 26589 Specdb::NmrOneD 26590 Specdb::NmrOneD 26591 Specdb::NmrOneD 26592 Specdb::NmrOneD 26593 Specdb::NmrOneD 26594 Specdb::NmrOneD 26595 Specdb::NmrOneD 26596 Specdb::NmrOneD 26597 Specdb::NmrOneD 26598 Specdb::NmrOneD 26599 Specdb::NmrOneD 26600 Specdb::NmrOneD 26601 HMDB38426 #<Reference:0x000055ce3235d2d8> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704