1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017785 Gluconapin Isolated from rape seeds and many other Brassica subspecies Gluconapin is found in many foods, some of which are chinese mustard, white cabbage, horseradish, and brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-4-pentenimidate], 9CI 3-Butenylglucosinolate Gluconapin C11H19NO9S2 373.4 373.050122591 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxysulfonic acid 19041-09-9 OCC1OC(S\C(CCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+ PLYQBXHVYUJNQB-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 -1.64 ALOGPS logs -1.40 ALOGPS solubility 1.49e+01 g/l ALOGPS melting_point Mp 125° (K salt) logp -2.7 ChemAxon pka_strongest_acidic -3.6 ChemAxon pka_strongest_basic -0.33 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}pent-4-en-1-ylidene)amino]oxy}sulfonic acid ChemAxon average_mass 373.4 ChemAxon mono_mass 373.050122591 ChemAxon smiles OCC1OC(S\C(CCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C11H19NO9S2 ChemAxon inchi InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+ ChemAxon inchikey PLYQBXHVYUJNQB-KPKJPENVSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 79.3 ChemAxon polarizability 34.28 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24496 Specdb::CMs 45826 Specdb::MsMs 46554 Specdb::MsMs 46555 Specdb::MsMs 46556 Specdb::MsMs 164007 Specdb::MsMs 164008 Specdb::MsMs 164009 HMDB38427 5411 #<Reference:0x000055ce31ebb5b8> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 40.327 40.327 40.327 umol/g Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Capers Type 1 specific Capparis spinosa 65558 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 0.95 1.4 0.5 umol/g Chinese cabbage Type 1 specific Brassica rapa 3711 Chinese mustard Type 1 specific Brassica juncea 3707 Horseradish Type 1 specific Armoracia rusticana 3704 Mustard Type 2 specific Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350 Wasabi Type 1 specific Wasabia japonica 75806 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. White mustard Type 1 specific Sinapis alba 3728 Quinone-reductase inducer 1277