1.02010-04-08 22:13:45 UTC2019-11-26 03:16:14 UTCFDB018492Purothionin AIIIsolated from wheat (Triticum monococcum). Toxic to brewers' yeast. Purothionin AII is found in wheat, cereals and cereal products, and common wheat.a1-PurothioninAntimycin A3BlastmycinBlastomycinPeptide SP2C26H36N2O9520.572520.24208076(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoate58239-09-1CCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=OInChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1PVEVXUMVNWSNIG-PDPGNHKXSA-N belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.Acylaminobenzoic acid and derivativesOrganic compoundsBenzenoidsBenzene and substituted derivativesBenzoic acids and derivativesAromatic heteromonocyclic compounds1-hydroxy-4-unsubstituted benzenoidsAlpha amino acid estersAnilidesBenzamidesBenzoyl derivativesCarbonyl compoundsCarboxylic acid estersFatty acid estersHydrocarbon derivativesLactonesN-acyl-alpha amino acids and derivativesN-arylamidesOrganic oxidesOrganopnictogen compoundsOxacyclic compoundsSalicylamidesSecondary carboxylic acid amidesTricarboxylic acids and derivativesVinylogous acids1-hydroxy-4-unsubstituted benzenoidAcylaminobenzoic acid or derivativesAlpha-amino acid esterAlpha-amino acid or derivativesAnilideAromatic heteromonocyclic compoundBenzamideBenzoylCarbonyl groupCarboxamide groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterFatty acylHydrocarbon derivativeLactoneN-acyl-alpha amino acid or derivativesN-arylamideOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundOxacyclePhenolSalicylamideSalicylic acid or derivativesSecondary carboxylic acid amideTricarboxylic acid or derivativesVinylogous acidlogp2.88logs-3.74solubility9.55e-02 g/llogp4.06pka_strongest_acidic7.51pka_strongest_basic-1.7iupac(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl 3-methylbutanoateaverage_mass520.572mono_mass520.24208076smilesCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=OformulaC26H36N2O9inchiInChI=1S/C26H36N2O9/c1-6-7-9-18-23(37-20(30)12-14(2)3)16(5)36-26(34)21(15(4)35-25(18)33)28-24(32)17-10-8-11-19(22(17)31)27-13-29/h8,10-11,13-16,18,21,23,31H,6-7,9,12H2,1-5H3,(H,27,29)(H,28,32)/t15-,16+,18-,21+,23+/m1/s1inchikeyPVEVXUMVNWSNIG-PDPGNHKXSA-Npolar_surface_area157.33refractivity132.68polarizability54.24rotatable_bond_count10acceptor_count6donor_count3physiological_charge0formal_charge0Specdb::CMs22397Specdb::CMs46199Specdb::MsMs84792Specdb::MsMs84793Specdb::MsMs84794Specdb::MsMs146733Specdb::MsMs146734Specdb::MsMs146735Specdb::MsMs451855Specdb::MsMs2357637Specdb::MsMs2357638Specdb::MsMs2357639Specdb::MsMs2604137Specdb::MsMs2604138Specdb::MsMs2604139HMDB39001#<Reference:0x00005556745992a8>Breakfast cerealType 2specificCereals and cereal productsUnknowngenericCommon wheatType 1specificTriticum aestivum4565WheatType 1specificTriticum4564