1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:10 UTC FDB017760 Glucoiberin Isolated from seeds of Brassica oleracea and other crucifers. Glucoiberin is found in many foods, some of which are white cabbage, cabbage, broccoli, and brussel sprouts. 3-(Methylsulfinyl)propyl glucosinolate Glucoiberin C11H21NO10S3 423.48 423.032757967 {[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid [(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid 554-88-1 CS(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+ PHYYADMVYQURSX-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 Sulfinyl compounds Sulfoxides 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 Sulfinyl compound Sulfoxide logp -1.50 ALOGPS logs -1.29 ALOGPS solubility 2.16e+01 g/l ALOGPS melting_point Mp 142-144 dec. (as K salt) logp -5.1 ChemAxon pka_strongest_acidic -3.7 ChemAxon pka_strongest_basic -0.51 ChemAxon iupac {[(E)-(4-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid ChemAxon average_mass 423.48 ChemAxon mono_mass 423.032757967 ChemAxon smiles CS(=O)CCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO10S3 ChemAxon inchi InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+ ChemAxon inchikey PHYYADMVYQURSX-KPKJPENVSA-N ChemAxon polar_surface_area 183.18 ChemAxon refractivity 89.02 ChemAxon polarizability 38.89 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15128 Specdb::CMs 45805 Specdb::MsMs 47187 Specdb::MsMs 47188 Specdb::MsMs 47189 Specdb::MsMs 139578 Specdb::MsMs 139579 Specdb::MsMs 139580 HMDB38406 5406 #<Reference:0x000055ce317533e8> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 53.923333 66.91 34.302 umol/g Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 24.858 24.858 24.858 umol/g Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Capers Type 1 specific Capparis spinosa 65558 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 19.1565 20.95 17.363 umol/g Chinese cabbage Type 1 specific Brassica rapa 3711 Common cabbage Type 1 specific Brassica oleracea 3712 Horseradish Type 1 specific Armoracia rusticana 3704 Kale Type 1 specific Brassica napus var. pabularia Kohlrabi Type 1 specific Brassica oleracea var. gongylodes 109379 Savoy cabbage Type 1 specific Brassica oleracea var. sabauda 1216010 Turnip Type 1 specific Brassica rapa var. rapa 51350 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Quinone-reductase inducer 1277