1.0 2010-04-08 22:13:18 UTC 2019-11-26 03:15:13 UTC FDB017783 6-Heptenyl glucosinolate Present in Japanese horseradish (Wasabia japonica). 6-Heptenyl glucosinolate is found in brassicas and wasabi. 1-Thio-b-D-glucopyranose 1-[N-(sulfooxy)-7-octenimidate] C14H25NO9S2 415.48 415.097072783 {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxy}sulfonic acid [(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxysulfonic acid OCC1OC(S\C(CCCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h2,9,11-14,16-19H,1,3-8H2,(H,20,21,22)/b15-10+ YCWIQCABRUTWQD-XNTDXEJSSA-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 -0.97 ALOGPS logs -2.06 ALOGPS solubility 3.60e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic -3.5 ChemAxon pka_strongest_basic -0.14 ChemAxon iupac {[(E)-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}oct-7-en-1-ylidene)amino]oxy}sulfonic acid ChemAxon average_mass 415.48 ChemAxon mono_mass 415.097072783 ChemAxon smiles OCC1OC(S\C(CCCCCC=C)=N\OS(O)(=O)=O)C(O)C(O)C1O ChemAxon formula C14H25NO9S2 ChemAxon inchi InChI=1S/C14H25NO9S2/c1-2-3-4-5-6-7-10(15-24-26(20,21)22)25-14-13(19)12(18)11(17)9(8-16)23-14/h2,9,11-14,16-19H,1,3-8H2,(H,20,21,22)/b15-10+ ChemAxon inchikey YCWIQCABRUTWQD-XNTDXEJSSA-N ChemAxon polar_surface_area 166.11 ChemAxon refractivity 93.1 ChemAxon polarizability 41.12 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20449 Specdb::CMs 45824 Specdb::CMs 148565 Specdb::NmrOneD 26562 Specdb::NmrOneD 26563 Specdb::NmrOneD 26564 Specdb::NmrOneD 26565 Specdb::NmrOneD 26566 Specdb::NmrOneD 26567 Specdb::NmrOneD 26568 Specdb::NmrOneD 26569 Specdb::NmrOneD 26570 Specdb::NmrOneD 26571 Specdb::NmrOneD 26572 Specdb::NmrOneD 26573 Specdb::NmrOneD 26574 Specdb::NmrOneD 26575 Specdb::NmrOneD 26576 Specdb::NmrOneD 26577 Specdb::NmrOneD 26578 Specdb::NmrOneD 26579 Specdb::NmrOneD 26580 Specdb::NmrOneD 26581 Specdb::MsMs 107370 Specdb::MsMs 107371 Specdb::MsMs 107372 Specdb::MsMs 174342 Specdb::MsMs 174343 Specdb::MsMs 174344 Specdb::MsMs 2317583 Specdb::MsMs 2317584 Specdb::MsMs 2317585 Specdb::MsMs 2617712 Specdb::MsMs 2617713 Specdb::MsMs 2617714 HMDB38425 #<Reference:0x000055ce304e77e0> Brassicas Unknown generic 3705 Wasabi Type 1 specific Wasabia japonica 75806