1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017781 Gluconasturtiin Isolated from Nasturtium officinale (water cress), Barbarea vulgaris (winter cress) and other crucifers. Gluconasturtiin is found in many foods, some of which are radish, broccoli, watercress, and brassicas. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)benzenepropanimidate], 9CI 2-Phenylethylglucosinolate Gluconasturiin Gluconasturtiin Phenethyl glucosinolate C15H21NO9S2 423.459 423.065772655 {[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid [(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxysulfonic acid 499-30-9 OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+ CKIJIGYDFNXSET-LFIBNONCSA-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 Aromatic heteromonocyclic compounds Benzene and substituted derivatives 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 Alkylglucosinolate Aromatic heteromonocyclic compound Benzenoid Glycosyl compound Hydrocarbon derivative Monocyclic benzene moiety 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 -1.19 ALOGPS logs -2.15 ALOGPS solubility 3.01e+00 g/l ALOGPS melting_point Mp 171° (K salt) logp -1.7 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.22 ChemAxon iupac {[(E)-(3-phenyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}propylidene)amino]oxy}sulfonic acid ChemAxon average_mass 423.459 ChemAxon mono_mass 423.065772655 ChemAxon smiles OCC1OC(S\C(CCC2=CC=CC=C2)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C15H21NO9S2 ChemAxon inchi InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+ ChemAxon inchikey CKIJIGYDFNXSET-LFIBNONCSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 94.75 ChemAxon polarizability 40.17 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13458 Specdb::CMs 45822 Specdb::CMs 152651 Specdb::MsMs 86571 Specdb::MsMs 86572 Specdb::MsMs 86573 Specdb::MsMs 148896 Specdb::MsMs 148897 Specdb::MsMs 148898 Specdb::MsMs 2804751 Specdb::MsMs 2804752 Specdb::MsMs 2804753 Specdb::MsMs 2874194 Specdb::MsMs 2874195 Specdb::MsMs 2874196 Specdb::NmrOneD 26522 Specdb::NmrOneD 26523 Specdb::NmrOneD 26524 Specdb::NmrOneD 26525 Specdb::NmrOneD 26526 Specdb::NmrOneD 26527 Specdb::NmrOneD 26528 Specdb::NmrOneD 26529 Specdb::NmrOneD 26530 Specdb::NmrOneD 26531 Specdb::NmrOneD 26532 Specdb::NmrOneD 26533 Specdb::NmrOneD 26534 Specdb::NmrOneD 26535 Specdb::NmrOneD 26536 Specdb::NmrOneD 26537 Specdb::NmrOneD 26538 Specdb::NmrOneD 26539 Specdb::NmrOneD 26540 Specdb::NmrOneD 26541 HMDB38423 5413 #<Reference:0x000055ce32c71680> Brassicas Unknown generic 3705 Broccoli Type 1 specific Brassica oleracea var. italica 36774 4.093333 5.928 2.117 umol/g Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Capers Type 1 specific Capparis spinosa 65558 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Chinese cabbage Type 1 specific Brassica rapa 3711 Chinese mustard Type 1 specific Brassica juncea 3707 Daikon radish Type 1 specific Raphanus sativus var. longipinnatus 41679 Garden cress Type 1 specific Lepidium sativum 33125 Horseradish Type 1 specific Armoracia rusticana 3704 Kale Type 1 specific Brassica napus var. pabularia Mustard Type 2 specific Radish Type 1 specific Raphanus sativus 3726 Swede Type 1 specific Brassica napus 3708 Turnip Type 1 specific Brassica rapa var. rapa 51350 Wasabi Type 1 specific Wasabia japonica 75806 Watercress Type 1 specific Rorippa nasturtium-aquaticum 135518 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