1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017787 Methyl glucosinolate A mustard oil glycoside widely distributed in the Capparidaceae. Methyl glucosinolate is found in many foods, some of which are radish, capers, wasabi, and cauliflower. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)ethanimidate], 9CI Glucocapparin C8H15NO9S2 333.336 333.018822463 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxysulfonic acid 497-77-8 C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+ UBTOEGCOMHAXGV-YCRREMRBSA-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 -1.88 ALOGPS logs -0.90 ALOGPS solubility 4.20e+01 g/l ALOGPS melting_point Mp 207-209° (K salt) logp -4.1 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.45 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene)amino]oxy}sulfonic acid ChemAxon average_mass 333.336 ChemAxon mono_mass 333.018822463 ChemAxon smiles C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C8H15NO9S2 ChemAxon inchi InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3+ ChemAxon inchikey UBTOEGCOMHAXGV-YCRREMRBSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 65.43 ChemAxon polarizability 29.46 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21285 Specdb::CMs 45828 Specdb::CMs 160946 Specdb::MsMs 61110 Specdb::MsMs 61111 Specdb::MsMs 61112 Specdb::MsMs 117588 Specdb::MsMs 117589 Specdb::MsMs 117590 Specdb::MsMs 2750881 Specdb::MsMs 2750882 Specdb::MsMs 2750883 Specdb::MsMs 2927959 Specdb::MsMs 2927960 Specdb::MsMs 2927961 Specdb::NmrOneD 26642 Specdb::NmrOneD 26643 Specdb::NmrOneD 26644 Specdb::NmrOneD 26645 Specdb::NmrOneD 26646 Specdb::NmrOneD 26647 Specdb::NmrOneD 26648 Specdb::NmrOneD 26649 Specdb::NmrOneD 26650 Specdb::NmrOneD 26651 Specdb::NmrOneD 26652 Specdb::NmrOneD 26653 Specdb::NmrOneD 26654 Specdb::NmrOneD 26655 Specdb::NmrOneD 26656 Specdb::NmrOneD 26657 Specdb::NmrOneD 26658 Specdb::NmrOneD 26659 Specdb::NmrOneD 26660 Specdb::NmrOneD 26661 HMDB38429 5399 #<Reference:0x000055ce31ee2730> Capers Type 1 specific Capparis spinosa 65558 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Horseradish Type 1 specific Armoracia rusticana 3704 Radish Type 1 specific Raphanus sativus 3726 Wasabi Type 1 specific Wasabia japonica 75806