1.0 2010-04-08 22:13:17 UTC 2019-11-26 03:15:11 UTC FDB017764 Glucohesperalin Present in seeds of Hesperis matronalis (sweet rocket). Glucohesperalin is found in fats and oils and wasabi. 6-(Methylsulfinyl)hexyl glucosinolate 6-Methylsulfinylhexyl glucosinolate Glucohesperalin Glucohesperin C14H27NO10S3 465.56 465.079708159 {[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid [(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid 33049-17-1 CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ OOGAQHVYHLPICD-XNTDXEJSSA-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 -0.92 ALOGPS logs -1.75 ALOGPS solubility 8.19e+00 g/l ALOGPS logp -3.7 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.32 ChemAxon iupac {[(E)-(7-methanesulfinyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid ChemAxon average_mass 465.56 ChemAxon mono_mass 465.079708159 ChemAxon smiles CS(=O)CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C14H27NO10S3 ChemAxon inchi InChI=1S/C14H27NO10S3/c1-27(20)7-5-3-2-4-6-10(15-25-28(21,22)23)26-14-13(19)12(18)11(17)9(8-16)24-14/h9,11-14,16-19H,2-8H2,1H3,(H,21,22,23)/b15-10+ ChemAxon inchikey OOGAQHVYHLPICD-XNTDXEJSSA-N ChemAxon polar_surface_area 183.18 ChemAxon refractivity 102.82 ChemAxon polarizability 45.83 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10290 Specdb::CMs 45809 Specdb::CMs 158342 Specdb::NmrOneD 26262 Specdb::NmrOneD 26263 Specdb::NmrOneD 26264 Specdb::NmrOneD 26265 Specdb::NmrOneD 26266 Specdb::NmrOneD 26267 Specdb::NmrOneD 26268 Specdb::NmrOneD 26269 Specdb::NmrOneD 26270 Specdb::NmrOneD 26271 Specdb::NmrOneD 26272 Specdb::NmrOneD 26273 Specdb::NmrOneD 26274 Specdb::NmrOneD 26275 Specdb::NmrOneD 26276 Specdb::NmrOneD 26277 Specdb::NmrOneD 26278 Specdb::NmrOneD 26279 Specdb::NmrOneD 26280 Specdb::NmrOneD 26281 Specdb::MsMs 80685 Specdb::MsMs 80686 Specdb::MsMs 80687 Specdb::MsMs 141618 Specdb::MsMs 141619 Specdb::MsMs 141620 Specdb::MsMs 2375642 Specdb::MsMs 2375643 Specdb::MsMs 2375644 Specdb::MsMs 2559681 Specdb::MsMs 2559682 Specdb::MsMs 2559683 HMDB38410 #<Reference:0x000055ce335d0488> Fats and oils Unknown generic Wasabi Type 1 specific Wasabia japonica 75806