1.0 2010-04-08 22:12:14 UTC 2019-11-26 03:12:44 UTC FDB016100 N1-trans-Feruloylagmatine Isolated from Triticum aestivum (wheat) exposed to low temps. N1-trans-Feruloylagmatine is found in wheat and cereals and cereal products. N1-trans-Feruloylagmatine C15H22N4O3 306.3602 306.16919059 (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+ UBMDAKWARMURDL-FNORWQNLSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Carboximidamides Cinnamic acid amides Guanidines Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Organic oxides Organopnictogen compounds Phenoxy compounds Propargyl-type 1,3-dipolar organic compounds Secondary carboxylic acid amides Styrenes 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxamide group Carboximidamide Carboxylic acid derivative Cinnamic acid amide Ether Guanidine Hydrocarbon derivative Hydroxycinnamic acid or derivatives Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Phenol ether Phenoxy compound Propargyl-type 1,3-dipolar organic compound Secondary carboxylic acid amide Styrene 4-hydroxy-3-methoxycinnamoylagmatine alkaloid logp 0.84 ALOGPS logs -3.21 ALOGPS solubility 1.89e-01 g/l ALOGPS logp 0.19 ChemAxon pka_strongest_acidic 9.88 ChemAxon pka_strongest_basic 12.23 ChemAxon iupac (2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide ChemAxon average_mass 306.3602 ChemAxon mono_mass 306.16919059 ChemAxon smiles COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O ChemAxon formula C15H22N4O3 ChemAxon inchi InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+ ChemAxon inchikey UBMDAKWARMURDL-FNORWQNLSA-N ChemAxon polar_surface_area 120.46 ChemAxon refractivity 96.4 ChemAxon polarizability 33.87 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18443 Specdb::CMs 45239 Specdb::CMs 159868 Specdb::MsMs 72450 Specdb::MsMs 72451 Specdb::MsMs 72452 Specdb::MsMs 131382 Specdb::MsMs 131383 Specdb::MsMs 131384 Specdb::MsMs 2736389 Specdb::MsMs 2736390 Specdb::MsMs 2736391 Specdb::MsMs 2969031 Specdb::MsMs 2969032 Specdb::MsMs 2969033 HMDB37107 #<Reference:0x000055ce31a7cec0> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564