1.02010-04-08 22:12:14 UTC2019-11-26 03:12:44 UTCFDB016100N1-trans-FeruloylagmatineIsolated from Triticum aestivum (wheat) exposed to low temps. N1-trans-Feruloylagmatine is found in wheat and cereals and cereal products.N1-trans-FeruloylagmatineC15H22N4O3306.3602306.16919059(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamideCOC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1OInChI=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 derivativesOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic homomonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesCarbonyl compoundsCarboximidamidesCinnamic acid amidesGuanidinesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesOrganopnictogen compoundsPhenoxy compoundsPropargyl-type 1,3-dipolar organic compoundsSecondary carboxylic acid amidesStyrenes1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAnisoleAromatic homomonocyclic compoundBenzenoidCarbonyl groupCarboxamide groupCarboximidamideCarboxylic acid derivativeCinnamic acid amideEtherGuanidineHydrocarbon derivativeHydroxycinnamic acid or derivativesMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic 1,3-dipolar compoundOrganic nitrogen compoundOrganic oxideOrganic oxygen compoundOrganonitrogen compoundOrganooxygen compoundOrganopnictogen compoundPhenolPhenol etherPhenoxy compoundPropargyl-type 1,3-dipolar organic compoundSecondary carboxylic acid amideStyrene4-hydroxy-3-methoxycinnamoylagmatinealkaloidlogp0.84logs-3.21solubility1.89e-01 g/llogp0.19pka_strongest_acidic9.88pka_strongest_basic12.23iupac(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamideaverage_mass306.3602mono_mass306.16919059smilesCOC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1OformulaC15H22N4O3inchiInChI=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+inchikeyUBMDAKWARMURDL-FNORWQNLSA-Npolar_surface_area120.46refractivity96.4polarizability33.87rotatable_bond_count8acceptor_count6donor_count5physiological_charge1formal_charge0Specdb::CMs18443Specdb::CMs45239Specdb::CMs159868Specdb::MsMs72450Specdb::MsMs72451Specdb::MsMs72452Specdb::MsMs131382Specdb::MsMs131383Specdb::MsMs131384Specdb::MsMs2736389Specdb::MsMs2736390Specdb::MsMs2736391Specdb::MsMs2969031Specdb::MsMs2969032Specdb::MsMs2969033HMDB37107#<Reference:0x0000555674c40958>Breakfast cerealType 2specificCereals and cereal productsUnknowngenericWheatType 1specificTriticum4564