1.0 2010-04-08 22:10:05 UTC 2019-11-26 03:06:31 UTC FDB012287 Glucocleomin Isolated from capers (Capparis spinosa and Capparis ovata). Glucocleomin is found in capers, herbs and spices, and green vegetables. 1-Thio-b-D-glucopyranose 1-[3-hydroxy-3-methyl-N-(sulfooxy)pentanimidate], 9CI Glucocleomin C12H23NO10S2 405.442 405.076337341 {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid [(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxysulfonic acid 36286-64-3 CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+ JEOJIKMFKHSAJU-NTUHNPAUSA-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 Tertiary alcohols 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 Tertiary alcohol logp -1.53 ALOGPS logs -1.14 ALOGPS solubility 2.95e+01 g/l ALOGPS logp -3.4 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.35 ChemAxon iupac {[(E)-(3-hydroxy-3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene)amino]oxy}sulfonic acid ChemAxon average_mass 405.442 ChemAxon mono_mass 405.076337341 ChemAxon smiles CCC(C)(O)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C12H23NO10S2 ChemAxon inchi InChI=1S/C12H23NO10S2/c1-3-12(2,18)4-7(13-23-25(19,20)21)24-11-10(17)9(16)8(15)6(5-14)22-11/h6,8-11,14-18H,3-5H2,1-2H3,(H,19,20,21)/b13-7+ ChemAxon inchikey JEOJIKMFKHSAJU-NTUHNPAUSA-N ChemAxon polar_surface_area 186.34 ChemAxon refractivity 85.41 ChemAxon polarizability 38.22 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67455 Specdb::MsMs 67456 Specdb::MsMs 67457 Specdb::MsMs 125286 Specdb::MsMs 125287 Specdb::MsMs 125288 Specdb::MsMs 2450185 Specdb::MsMs 2450186 Specdb::MsMs 2450187 Specdb::MsMs 2488119 Specdb::MsMs 2488120 Specdb::MsMs 2488121 Specdb::CMs 16526 Specdb::CMs 43674 Specdb::CMs 167526 Specdb::NmrOneD 124158 Specdb::NmrOneD 124159 Specdb::NmrOneD 124160 Specdb::NmrOneD 124161 Specdb::NmrOneD 124162 Specdb::NmrOneD 124163 Specdb::NmrOneD 124164 Specdb::NmrOneD 124165 Specdb::NmrOneD 124166 Specdb::NmrOneD 124167 Specdb::NmrOneD 124168 Specdb::NmrOneD 124169 Specdb::NmrOneD 124170 Specdb::NmrOneD 124171 Specdb::NmrOneD 124172 Specdb::NmrOneD 124173 Specdb::NmrOneD 124174 Specdb::NmrOneD 124175 Specdb::NmrOneD 124176 Specdb::NmrOneD 124177 HMDB34045 #<Reference:0x000055ce31ebf668> Capers Type 1 specific Capparis spinosa 65558 Green vegetables Unknown generic Herbs and Spices Unknown generic