1.0 2010-04-08 22:11:43 UTC 2019-11-26 03:11:19 UTC FDB015228 1-Pentenyl glucosinolate Present in brassicas. 1-Pentenyl glucosinolate is found in brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-2-hexenimidate], 9CI C12H21NO9S2 387.426 387.065772655 {[(E)-[(2E)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-2-en-1-ylidene]amino]oxy}sulfonic acid [(E)-[(2E)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-2-en-1-ylidene]amino]oxysulfonic acid CCC\C=C\C(\SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h4-5,7,9-12,14-17H,2-3,6H2,1H3,(H,18,19,20)/b5-4+,13-8+ HCVFEFUQVMWIGR-VDXACTLNSA-N belongs to the class of organic compounds known as glucosinolates. These are carbohydrate derivatives containing a N-(sulfooxy)ethenimidothioic acid derivative attached to the C1 carbon of glucose moiety. Glucosinolates 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 Glucosinolate 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 -1.10 ALOGPS logs -1.79 ALOGPS solubility 6.34e+00 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic -3.4 ChemAxon pka_strongest_basic 0.64 ChemAxon iupac {[(E)-[(2E)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}hex-2-en-1-ylidene]amino]oxy}sulfonic acid ChemAxon average_mass 387.426 ChemAxon mono_mass 387.065772655 ChemAxon smiles CCC\C=C\C(\SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C12H21NO9S2 ChemAxon inchi InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h4-5,7,9-12,14-17H,2-3,6H2,1H3,(H,18,19,20)/b5-4+,13-8+ ChemAxon inchikey HCVFEFUQVMWIGR-VDXACTLNSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 84.95 ChemAxon polarizability 36.77 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21525 Specdb::CMs 44831 Specdb::CMs 164428 Specdb::NmrOneD 135910 Specdb::NmrOneD 135911 Specdb::NmrOneD 135912 Specdb::NmrOneD 135913 Specdb::NmrOneD 135914 Specdb::NmrOneD 135915 Specdb::NmrOneD 135916 Specdb::NmrOneD 135917 Specdb::NmrOneD 135918 Specdb::NmrOneD 135919 Specdb::NmrOneD 135920 Specdb::NmrOneD 135921 Specdb::NmrOneD 135922 Specdb::NmrOneD 135923 Specdb::NmrOneD 135924 Specdb::NmrOneD 135925 Specdb::NmrOneD 135926 Specdb::NmrOneD 135927 Specdb::NmrOneD 135928 Specdb::NmrOneD 135929 Specdb::MsMs 53496 Specdb::MsMs 53497 Specdb::MsMs 53498 Specdb::MsMs 120738 Specdb::MsMs 120739 Specdb::MsMs 120740 Specdb::MsMs 2442736 Specdb::MsMs 2442737 Specdb::MsMs 2442738 Specdb::MsMs 2519148 Specdb::MsMs 2519149 Specdb::MsMs 2519150 HMDB36354 #<Reference:0x000055ce31bf58b0> Brassicas Unknown generic 3705