Showing Compound N1-trans-Feruloylagmatine (FDB016100)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:14 UTC

Update date

2019-11-26 03:12:44 UTC

Primary ID

FDB016100

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N1-trans-Feruloylagmatine

Description

N1-trans-Feruloylagmatine 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. N1-trans-Feruloylagmatine has been detected, but not quantified in, a few different foods, such as breakfast cereal, cereals and cereal products, and wheats (Triticum). This could make N1-trans-feruloylagmatine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on N1-trans-Feruloylagmatine.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.19	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	12.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	120.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.4 m³·mol⁻¹	ChemAxon
Polarizability	33.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H22N4O3

IUPAC name

(2E)-N-(4-carbamimidamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

InChI Identifier

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+

InChI Key

UBMDAKWARMURDL-FNORWQNLSA-N

Isomeric SMILES

COC1=CC(\C=C\C(=O)NCCCCNC(N)=N)=CC=C1O

Average Molecular Weight

306.3602

Monoisotopic Molecular Weight

306.16919059

Classification

Description

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Carboxamide group
Guanidine
Secondary carboxylic acid amide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Ether
Carboxylic acid derivative
Carboximidamide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkaloid (CHEBI:75544 )
4-hydroxy-3-methoxycinnamoylagmatine (CHEBI:75544 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Poaceae

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 58.81%; H 7.24%; N 18.29%; O 15.67%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	N1-trans-Feruloylagmatine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9780000000-9688e1a0e57592f5c7fd	Spectrum
Predicted GC-MS	N1-trans-Feruloylagmatine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03kc-8179000000-252d4f078ab5d135990d	Spectrum
Predicted GC-MS	N1-trans-Feruloylagmatine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1913000000-73d65f3250fefaa637f3	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-5900000000-a92dc4538835dd9a82c9	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9200000000-926609edc9c37b1c0aae	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-2396000000-c64d47d89cf6425630ae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bta-7491000000-c32493a4c03edabcfc8b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-424411f9b7f61ecf2203	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0039000000-ef53679bee29e89a9d62	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mk-0590000000-487971bbaaeff275b026	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-4910000000-ca922b0ae9a251ff69f9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-08fr-0195000000-e73371ac3cf1872bab1a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004s-0930000000-4bbdb9975b2ad1a663fc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-2950000000-7e8366f7164b0f16a182	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777179

ChEMBL ID

Not Available

KEGG Compound ID

C18325

Pubchem Compound ID

46173376

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37107

CRC / DFC (Dictionary of Food Compounds) ID

DFV58-L:KNJ89-Q

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Breakfast cereal	Expected but not quantified	Not Available	DFC CODES
Wheat	Expected but not quantified	Not Available	Inferred by geno/metabolomic analysis

Showing 1 to 2 of 2 entries

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N1-trans-Feruloylagmatine (FDB016100)

Structure for FDB016100 (N1-trans-Feruloylagmatine)