1.0 2010-04-08 22:05:05 UTC 2025-11-18 22:32:39 UTC FDB001716 Tinctormine Tinctormine is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Tinctormine can be found in safflower, which makes tinctormine a potential biomarker for the consumption of this food product. C9H12N6O4S 300.294 300.064073592 3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid 3-({2-[(4Z)-5-carbamoylimidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid 149475-43-4 CC(=O)NC(CSN\N=C1/N=CN=C1C(N)=O)C(O)=O InChI=1S/C9H12N6O4S/c1-4(16)13-5(9(18)19)2-20-15-14-8-6(7(10)17)11-3-12-8/h3,5,15H,2H2,1H3,(H2,10,17)(H,13,16)(H,18,19)/b14-8- PRJLAFYIJBKNFG-ZSOIEALJSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-acyl-alpha amino acids Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds Acetamides Azacyclic compounds Carbonyl compounds Carboxylic acids Cysteine and derivatives Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Primary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Sulfenyl compounds Acetamide Aliphatic heteromonocyclic compound Azacycle Carbonyl group Carboxamide group Carboxylic acid Cysteine or derivatives Hydrocarbon derivative Imidazole Imidazolyl carboxylic acid derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Primary carboxylic acid amide Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Sulfenyl compound logp -1.18 ALOGPS logs -3.19 ALOGPS solubility 1.94e-01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.31 ChemAxon pka_strongest_basic 0.83 ChemAxon iupac 3-({2-[(4Z)-5-carbamoyl-4H-imidazol-4-ylidene]hydrazin-1-yl}sulfanyl)-2-acetamidopropanoic acid ChemAxon average_mass 300.294 ChemAxon mono_mass 300.064073592 ChemAxon smiles CC(=O)NC(CSN\N=C1/N=CN=C1C(N)=O)C(O)=O ChemAxon formula C9H12N6O4S ChemAxon inchi InChI=1S/C9H12N6O4S/c1-4(16)13-5(9(18)19)2-20-15-14-8-6(7(10)17)11-3-12-8/h3,5,15H,2H2,1H3,(H2,10,17)(H,13,16)(H,18,19)/b14-8- ChemAxon inchikey PRJLAFYIJBKNFG-ZSOIEALJSA-N ChemAxon polar_surface_area 158.6 ChemAxon refractivity 79.77 ChemAxon polarizability 28.24 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 8 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104790 Specdb::MsMs 104791 Specdb::MsMs 104792 Specdb::MsMs 171135 Specdb::MsMs 171136 Specdb::MsMs 171137 Specdb::MsMs 3598232 Specdb::MsMs 3598233 Specdb::MsMs 3598234 Specdb::MsMs 3598235 Specdb::MsMs 3598236 Specdb::MsMs 3598237 Safflower Type 1 specific Carthamus tinctorius 4222