1.0 2010-04-08 22:13:45 UTC 2019-11-26 03:16:14 UTC FDB018492 Purothionin AII Isolated from wheat (Triticum monococcum). Toxic to brewers' yeast. Purothionin AII is found in wheat, cereals and cereal products, and common wheat. a1-Purothionin Antimycin A3 Blastmycin Blastomycin Peptide SP2 C26H36N2O9 520.572 520.24208076 (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-methylbutanoate 58239-09-1 CCCC[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=O InChI=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/s1 PVEVXUMVNWSNIG-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 derivatives Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-4-unsubstituted benzenoids Alpha amino acid esters Anilides Benzamides Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Lactones N-acyl-alpha amino acids and derivatives N-arylamides Organic oxides Organopnictogen compounds Oxacyclic compounds Salicylamides Secondary carboxylic acid amides Tricarboxylic acids and derivatives Vinylogous acids 1-hydroxy-4-unsubstituted benzenoid Acylaminobenzoic acid or derivatives Alpha-amino acid ester Alpha-amino acid or derivatives Anilide Aromatic heteromonocyclic compound Benzamide Benzoyl Carbonyl group Carboxamide group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Hydrocarbon derivative Lactone N-acyl-alpha amino acid or derivatives N-arylamide Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenol Salicylamide Salicylic acid or derivatives Secondary carboxylic acid amide Tricarboxylic acid or derivatives Vinylogous acid logp 2.88 ALOGPS logs -3.74 ALOGPS solubility 9.55e-02 g/l ALOGPS logp 4.06 ChemAxon pka_strongest_acidic 7.51 ChemAxon pka_strongest_basic -1.7 ChemAxon iupac (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 ChemAxon average_mass 520.572 ChemAxon mono_mass 520.24208076 ChemAxon smiles CCCC[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=O ChemAxon formula C26H36N2O9 ChemAxon inchi InChI=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/s1 ChemAxon inchikey PVEVXUMVNWSNIG-PDPGNHKXSA-N ChemAxon polar_surface_area 157.33 ChemAxon refractivity 132.68 ChemAxon polarizability 54.24 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22397 Specdb::CMs 46199 Specdb::MsMs 84792 Specdb::MsMs 84793 Specdb::MsMs 84794 Specdb::MsMs 146733 Specdb::MsMs 146734 Specdb::MsMs 146735 Specdb::MsMs 451855 Specdb::MsMs 2357637 Specdb::MsMs 2357638 Specdb::MsMs 2357639 Specdb::MsMs 2604137 Specdb::MsMs 2604138 Specdb::MsMs 2604139 HMDB39001 #<Reference:0x000055ce330bcd48> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Common wheat Type 1 specific Triticum aestivum 4565 Wheat Type 1 specific Triticum 4564