1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017779 2-Methylpropyl glucosinolate Present in Conringia orientalis (hare's ear mustard) and seeds of Brassica oleracea (cabbage). 2-Methylpropyl glucosinolate is found in many foods, some of which are fats and oils, horseradish, horseradish tree, and brassicas. 1-Thio-b-D-glucoside 1-[3-methyl-N-(sulfooxy)butanimidate], 9CI Isobutyl glucosinolate C11H21NO9S2 375.416 375.065772655 {[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid [(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxysulfonic acid 38226-91-4 CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+ SKLKAEFXBVWMJP-KPKJPENVSA-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 -1.52 ALOGPS logs -1.43 ALOGPS solubility 1.41e+01 g/l ALOGPS logp -2.6 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.3 ChemAxon iupac {[(E)-(3-methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene)amino]oxy}sulfonic acid ChemAxon average_mass 375.416 ChemAxon mono_mass 375.065772655 ChemAxon smiles CC(C)C\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O ChemAxon formula C11H21NO9S2 ChemAxon inchi InChI=1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7+ ChemAxon inchikey SKLKAEFXBVWMJP-KPKJPENVSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 79.2 ChemAxon polarizability 35.46 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16836 Specdb::CMs 45820 Specdb::CMs 136116 Specdb::CMs 143850 Specdb::MsMs 45810 Specdb::MsMs 45811 Specdb::MsMs 45812 Specdb::MsMs 146610 Specdb::MsMs 146611 Specdb::MsMs 146612 Specdb::MsMs 3046672 Specdb::MsMs 3046673 Specdb::MsMs 3046674 Specdb::MsMs 3096388 Specdb::MsMs 3096389 Specdb::MsMs 3096390 Specdb::NmrOneD 26482 Specdb::NmrOneD 26483 Specdb::NmrOneD 26484 Specdb::NmrOneD 26485 Specdb::NmrOneD 26486 Specdb::NmrOneD 26487 Specdb::NmrOneD 26488 Specdb::NmrOneD 26489 Specdb::NmrOneD 26490 Specdb::NmrOneD 26491 Specdb::NmrOneD 26492 Specdb::NmrOneD 26493 Specdb::NmrOneD 26494 Specdb::NmrOneD 26495 Specdb::NmrOneD 26496 Specdb::NmrOneD 26497 Specdb::NmrOneD 26498 Specdb::NmrOneD 26499 Specdb::NmrOneD 26500 Specdb::NmrOneD 26501 HMDB38421 #<Reference:0x000055ce30a0f088> Brassicas Unknown generic 3705 Fats and oils Unknown generic Horseradish Type 1 specific Armoracia rusticana 3704 Horseradish tree Type 1 specific Moringa oleifera 3735