1.0 2010-04-08 22:05:03 UTC 2025-11-18 22:32:17 UTC FDB001625 n-Hexyl glucosinolate N-hexyl glucosinolate is a member of the class of compounds known as alkylglucosinolates. Alkylglucosinolates are organic compounds containing a glucosinolate moiety that carries an alkyl chain. N-hexyl glucosinolate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa). N-hexyl glucosinolate can be found in radish, which makes N-hexyl glucosinolate a potential biomarker for the consumption of this food product. C13H25NO9S2 403.469 403.097072783 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxysulfonic acid 127929-25-3 CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C13H25NO9S2/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/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+ NUTWTZOAYGJICT-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 -0.91 ALOGPS logs -1.89 ALOGPS solubility 5.20e+00 g/l ALOGPS logp -1.5 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.17 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}heptylidene)amino]oxy}sulfonic acid ChemAxon average_mass 403.469 ChemAxon mono_mass 403.097072783 ChemAxon smiles CCCCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C13H25NO9S2 ChemAxon inchi InChI=1S/C13H25NO9S2/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/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9+ ChemAxon inchikey NUTWTZOAYGJICT-NTEUORMPSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 88.46 ChemAxon polarizability 39.9 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23619 Specdb::CMs 45823 Specdb::CMs 161877 Specdb::NmrOneD 26542 Specdb::NmrOneD 26543 Specdb::NmrOneD 26544 Specdb::NmrOneD 26545 Specdb::NmrOneD 26546 Specdb::NmrOneD 26547 Specdb::NmrOneD 26548 Specdb::NmrOneD 26549 Specdb::NmrOneD 26550 Specdb::NmrOneD 26551 Specdb::NmrOneD 26552 Specdb::NmrOneD 26553 Specdb::NmrOneD 26554 Specdb::NmrOneD 26555 Specdb::NmrOneD 26556 Specdb::NmrOneD 26557 Specdb::NmrOneD 26558 Specdb::NmrOneD 26559 Specdb::NmrOneD 26560 Specdb::NmrOneD 26561 Specdb::MsMs 52443 Specdb::MsMs 52444 Specdb::MsMs 52445 Specdb::MsMs 119691 Specdb::MsMs 119692 Specdb::MsMs 119693 Specdb::MsMs 2811515 Specdb::MsMs 2811516 Specdb::MsMs 2811517 Specdb::MsMs 2894408 Specdb::MsMs 2894409 Specdb::MsMs 2894410 HMDB0038424 Radish Type 1 specific Raphanus sativus 3726