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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:11:37 UTC
Update Date2022-03-07 02:53:43 UTC
HMDB IDHMDB0033460
Secondary Accession Numbers
  • HMDB33460
Metabolite Identification
Common Name4-Hydroxycinnamoylagmatine
Description4-Hydroxycinnamoylagmatine, also known as trans-coumaroylagmatine, 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. 4-Hydroxycinnamoylagmatine has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make 4-hydroxycinnamoylagmatine a potential biomarker for the consumption of these foods. 4-Hydroxycinnamoylagmatine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 4-Hydroxycinnamoylagmatine.
Structure
Thumb
Synonyms
ValueSource
(e)-CoumaroylagmatineChEBI
(e)-N-(4-Guanidinobutyl)-4-hydroxycinnamamideChEBI
1-(trans-4'-Hydroxycinnamoylamino)-4-guanidinobutaneChEBI
trans-CoumaroylagmatineChEBI
trans-p-CoumaroylagmatineChEBI
N-(4-Guanidinobutyl)-4-hydroxycinnamideKegg
N-(4-Guanidinobutyl)-4-hydroxycinnamamideKegg
cis-P-CoumaroylagmatineHMDB
N1-trans-P-CoumaroylagmatineHMDB
Chemical FormulaC14H20N4O2
Average Molecular Weight276.3342
Monoisotopic Molecular Weight276.158625904
IUPAC Name(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide
Traditional Name(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide
CAS Registry Number7295-86-5
SMILES
NC(=N)NCCCCNC(=O)\C=C\C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C14H20N4O2/c15-14(16)18-10-2-1-9-17-13(20)8-5-11-3-6-12(19)7-4-11/h3-8,19H,1-2,9-10H2,(H,17,20)(H4,15,16,18)/b8-5+
InChI KeyAKIHYQWCLCDMMI-VMPITWQZSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentCoumaric acids and derivatives
Alternative Parents
Substituents
  • Cinnamic acid amide
  • Coumaric acid or derivatives
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboxamide group
  • Guanidine
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboximidamide
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point215 - 217 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011502
KNApSAcK IDC00028060
Chemspider ID4444279
KEGG Compound IDC04498
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5280691
PDB IDNot Available
ChEBI ID86080
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .