1.0 2020-04-02 17:45:08 UTC 2020-04-02 17:45:09 UTC FDB097284 Glucoiberverin C11H20NO9S3 406.46 406.03056833 (E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino sulfate (E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino sulfate CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 ZCZCVJVUJGULMO-BZVDQRPCSA-M 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 Dialkylthioethers Hydrocarbon derivatives Monothioacetals Organic anions 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 Dialkylthioether Glycosyl compound Hydrocarbon derivative Monothioacetal Organic anion 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 Thioether logp -0.67 ALOGPS logs -1.64 ALOGPS solubility 9.83e+00 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.28 ChemAxon iupac (E)-[4-(methylsulfanyl)-1-{[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino sulfate ChemAxon average_mass 406.46 ChemAxon mono_mass 406.03056833 ChemAxon smiles CSCCC\C(S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=N/OS([O-])(=O)=O ChemAxon formula C11H20NO9S3 ChemAxon inchi InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7+/t6-,8-,9+,10-,11+/m1/s1 ChemAxon inchikey ZCZCVJVUJGULMO-BZVDQRPCSA-M ChemAxon polar_surface_area 168.94 ChemAxon refractivity 86.14 ChemAxon polarizability 38.14 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge -1 ChemAxon Specdb::MsMs 239761 Specdb::MsMs 239762 Specdb::MsMs 239763 Specdb::MsMs 241816 Specdb::MsMs 241817 Specdb::MsMs 241818 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Horseradish Type 1 specific Armoracia rusticana 3704 Kale Type 1 specific Brassica napus var. pabularia Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 Milk (Cow) Type 2 specific 38.495 117.0 0.58 uM Radish Type 1 specific Raphanus sativus 3726 Turnip Type 1 specific Brassica rapa var. rapa 51350 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC.