1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:12 UTC FDB017774 5-Hexenyl glucosinolate Present in horseradish (Armoracia lapathifolia) and Japanese horseradish (Wasabia japonica). 5-Hexenyl glucosinolate is found in many foods, some of which are horseradish, wasabi, brassicas, and radish. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-6-heptenimidate] C13H23NO9S2 401.453 401.081422719 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hept-6-en-1-ylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hept-6-en-1-ylidene)amino]oxysulfonic acid 76265-24-2 OCC1OC(S\C(CCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C13H23NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h2,8,10-13,15-18H,1,3-7H2,(H,19,20,21)/b14-9+ ZCZQFWPILSDOII-NTEUORMPSA-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 -1.26 ALOGPS logs -1.81 ALOGPS solubility 6.17e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.2 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hept-6-en-1-ylidene)amino]oxy}sulfonic acid ChemAxon average_mass 401.453 ChemAxon mono_mass 401.081422719 ChemAxon smiles OCC1OC(S\C(CCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C13H23NO9S2 ChemAxon inchi InChI=1S/C13H23NO9S2/c1-2-3-4-5-6-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(7-15)22-13/h2,8,10-13,15-18H,1,3-7H2,(H,19,20,21)/b14-9+ ChemAxon inchikey ZCZQFWPILSDOII-NTEUORMPSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 88.5 ChemAxon polarizability 38.52 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23083 Specdb::CMs 45815 Specdb::CMs 174876 Specdb::NmrOneD 26382 Specdb::NmrOneD 26383 Specdb::NmrOneD 26384 Specdb::NmrOneD 26385 Specdb::NmrOneD 26386 Specdb::NmrOneD 26387 Specdb::NmrOneD 26388 Specdb::NmrOneD 26389 Specdb::NmrOneD 26390 Specdb::NmrOneD 26391 Specdb::NmrOneD 26392 Specdb::NmrOneD 26393 Specdb::NmrOneD 26394 Specdb::NmrOneD 26395 Specdb::NmrOneD 26396 Specdb::NmrOneD 26397 Specdb::NmrOneD 26398 Specdb::NmrOneD 26399 Specdb::NmrOneD 26400 Specdb::NmrOneD 26401 Specdb::MsMs 48279 Specdb::MsMs 48280 Specdb::MsMs 48281 Specdb::MsMs 138075 Specdb::MsMs 138076 Specdb::MsMs 138077 Specdb::MsMs 3046294 Specdb::MsMs 3046295 Specdb::MsMs 3046296 Specdb::MsMs 3094276 Specdb::MsMs 3094277 Specdb::MsMs 3094278 HMDB38416 #<Reference:0x000055ce332f1730> Brassicas Unknown generic 3705 Horseradish Type 1 specific Armoracia rusticana 3704 Radish Type 1 specific Raphanus sativus 3726 Wasabi Type 1 specific Wasabia japonica 75806