1.0 2010-04-08 22:09:41 UTC 2019-11-26 03:05:01 UTC FDB011504 4-Coumaroyl-2-hydroxyputrescine Alkaloid from Triticum aestivum (wheat). 4-Coumaroyl-2-hydroxyputrescine is found in wheat and cereals and cereal products. 4-Coumaroyl-2-hydroxyputrescine C13H18N2O3 250.2936 250.131742452 (2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide (2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide 24177-22-8 NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+ XBVRGBGSLROQIA-ZZXKWVIFSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1,3-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids Amino acids and derivatives Carbonyl compounds Cinnamic acid amides Hydrocarbon derivatives Monoalkylamines Organic oxides Organopnictogen compounds Secondary alcohols Secondary carboxylic acid amides Styrenes 1,3-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid Alcohol Amine Amino acid or derivatives Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Cinnamic acid amide Coumaric acid or derivatives Hydrocarbon derivative Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Primary aliphatic amine Primary amine Secondary alcohol Secondary carboxylic acid amide Styrene logp -0.11 ALOGPS logs -2.53 ALOGPS solubility 7.42e-01 g/l ALOGPS logp -0.84 ChemAxon pka_strongest_acidic 9.17 ChemAxon pka_strongest_basic 9.78 ChemAxon iupac (2E)-N-(4-amino-2-hydroxybutyl)-3-(4-hydroxyphenyl)prop-2-enamide ChemAxon average_mass 250.2936 ChemAxon mono_mass 250.131742452 ChemAxon smiles NCCC(O)CNC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C13H18N2O3 ChemAxon inchi InChI=1S/C13H18N2O3/c14-8-7-12(17)9-15-13(18)6-3-10-1-4-11(16)5-2-10/h1-6,12,16-17H,7-9,14H2,(H,15,18)/b6-3+ ChemAxon inchikey XBVRGBGSLROQIA-ZZXKWVIFSA-N ChemAxon polar_surface_area 95.58 ChemAxon refractivity 70.54 ChemAxon polarizability 27.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25715 Specdb::CMs 43306 Specdb::CMs 134972 Specdb::CMs 142706 Specdb::MsMs 62910 Specdb::MsMs 62911 Specdb::MsMs 62912 Specdb::MsMs 119748 Specdb::MsMs 119749 Specdb::MsMs 119750 Specdb::MsMs 2309538 Specdb::MsMs 2309539 Specdb::MsMs 2309540 Specdb::MsMs 2656915 Specdb::MsMs 2656916 Specdb::MsMs 2656917 Specdb::NmrOneD 120038 Specdb::NmrOneD 120039 Specdb::NmrOneD 120040 Specdb::NmrOneD 120041 Specdb::NmrOneD 120042 Specdb::NmrOneD 120043 Specdb::NmrOneD 120044 Specdb::NmrOneD 120045 Specdb::NmrOneD 120046 Specdb::NmrOneD 120047 Specdb::NmrOneD 120048 Specdb::NmrOneD 120049 Specdb::NmrOneD 120050 Specdb::NmrOneD 120051 Specdb::NmrOneD 120052 Specdb::NmrOneD 120053 Specdb::NmrOneD 120054 Specdb::NmrOneD 120055 Specdb::NmrOneD 120056 Specdb::NmrOneD 120057 HMDB33462 #<Reference:0x000055ce31e4f688> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564