Showing Compound N-Carbamoylputrescine (FDB011499)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:40 UTC

Update date

2019-11-26 03:05:00 UTC

Primary ID

FDB011499

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Carbamoylputrescine

Description

N-Carbamoylputrescine belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl). N-Carbamoylputrescine exists in all living organisms, ranging from bacteria to humans. N-Carbamoylputrescine has been detected, but not quantified in, several different foods, such as cloves (Syzygium aromaticum), prairie turnips (Pediomelum esculentum), breadfruits (Artocarpus altilis), jicamas (Pachyrhizus erosus), and citrus. This could make N-carbamoylputrescine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Carbamoylputrescine.

CAS Number

6851-51-0

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
(4-Aminobutyl)-urea	HMDB
(4-Aminobutyl)urea	HMDB
1-(4-Aminobutyl)urea	HMDB
1-(4-aminobutyl)urea	biospider
1-Amino-4-ureidobutane	HMDB
N-(4-Aminobutyl)urea	HMDB
N-Carbamoylputrescine	HMDB
N-Carbamylputrescine	HMDB
Urea, (4-aminobutyl)-	biospider

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	118 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Acidic)	15.85	ChemAxon
pKa (Strongest Basic)	9.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	81.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.5 m³·mol⁻¹	ChemAxon
Polarizability	14.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H13N3O

IUPAC name

(4-aminobutyl)urea

InChI Identifier

InChI=1S/C5H13N3O/c6-3-1-2-4-8-5(7)9/h1-4,6H2,(H3,7,8,9)

InChI Key

YANFYYGANIYHGI-UHFFFAOYSA-N

Isomeric SMILES

NCCCCNC(O)=N

Average Molecular Weight

131.1762

Monoisotopic Molecular Weight

131.105862053

Classification

Description

Belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Isoureas

Alternative Parents

Substituents

Isourea
Carboximidamide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

N-substituted putrescine (CHEBI:17902 )
Amines (C00436 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Animal

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 45.78%; H 9.99%; N 32.03%; O 12.20%	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	N-Carbamoylputrescine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0089-9000000000-bde2972c7203cb07f22e	Spectrum
Predicted GC-MS	N-Carbamoylputrescine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-9200000000-425f6473de87751affb4	Spectrum
Predicted GC-MS	N-Carbamoylputrescine, 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	splash10-00li-9600000000-3ef7e338f6103246ca52	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-d6edc6c7630b63742108	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f1e7862d7f09be449da7	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00li-9600000000-3ef7e338f6103246ca52	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-d6edc6c7630b63742108	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f1e7862d7f09be449da7	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-473aa1e500122ae6ea90	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d78e42a95147fcc89164	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ffbad1de02d4acc26eeb	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-473aa1e500122ae6ea90	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d78e42a95147fcc89164	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ffbad1de02d4acc26eeb	2015-05-27	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-015i-6900000000-26403c67be77843d255a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-f36468e522b30efdffc6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-8bdafe110d4168f94ed7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-5900000000-c5c7bb6537ffeb55e5b9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d2f25cc4d3453582dfa7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

488

ChEMBL ID

Not Available

KEGG Compound ID

C00436

Pubchem Compound ID

502

Pubchem Substance ID

Not Available

ChEBI ID

17902

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33458

CRC / DFC (Dictionary of Food Compounds) ID

GPV48-H:GPV48-H

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00001404

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

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Food	Content Range	Average	Reference

Processing...

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 N-Carbamoylputrescine (FDB011499)

Structure for FDB011499 (N-Carbamoylputrescine)