1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:10 UTC FDB017755 Glucoerucin Isolated from seeds of salad rocket (Eruca sativa) and Brussels sprouts (Brassica oleracea variety gemmifera). Glucoerucin is found in many foods, some of which are brussel sprouts, turnip, brassicas, and common cabbage. 1-Thio-b-D-glucopyranose 1-[5-(methylthio)-N-(sulfooxy)pentanimidate], 9CI 4-Methylthiobutyl glucosinolate Glucoerucin C12H23NO9S3 421.507 421.053493409 {[(E)-[5-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid [(E)-[5-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxysulfonic acid 21973-56-8 CSCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ GKUMMDFLKGFCKH-MDWZMJQESA-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 Dialkylthioethers 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 Dialkylthioether 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 Thioether logp -1.28 ALOGPS logs -2.02 ALOGPS solubility 4.06e+00 g/l ALOGPS melting_point Mp 153-154° (as K salt) logp -2.2 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.22 ChemAxon iupac {[(E)-[5-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pentylidene]amino]oxy}sulfonic acid ChemAxon average_mass 421.507 ChemAxon mono_mass 421.053493409 ChemAxon smiles CSCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C12H23NO9S3 ChemAxon inchi InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+ ChemAxon inchikey GKUMMDFLKGFCKH-MDWZMJQESA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 91.86 ChemAxon polarizability 40.61 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10977 Specdb::CMs 45804 Specdb::MsMs 49635 Specdb::MsMs 49636 Specdb::MsMs 49637 Specdb::MsMs 128760 Specdb::MsMs 128761 Specdb::MsMs 128762 HMDB38403 5404 #<Reference:0x000055ce31bf3060> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 2.487 2.487 2.487 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 Radish Type 1 specific Raphanus sativus 3726 Rocket salad Type 1 specific Eruca vesicaria 180536 Rocket salad (ssp.) Type 1 specific Eruca vesicaria ssp. sativa 29727 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. White mustard Type 1 specific Sinapis alba 3728