P. aeruginosa Metabolome Database: <i>N</i>-carbamoylputrescine (PAMDB110016)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110016

Identification

Name:

N-carbamoylputrescine

Description:

An ammonium ion that is the conjugate acid of N-carbamoylputrescine, arising from protonation of the primary amino group; major species at pH 7.3.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

(4-Aminobutyl)-urea
1-(4-Aminobutyl)urea

Chemical Formula:

C₅H₁₄N₃O

Average Molecular Weight:

132.18

Monoisotopic Molecular Weight:

132.1136870871

InChI Key:

YANFYYGANIYHGI-UHFFFAOYSA-O

InChI:

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

CAS number:

6851-51-0

IUPAC Name:

4-(carbamoylamino)butan-1-aminium

Traditional IUPAC Name:

N-carbamoylputrescine

SMILES:

C(CCCNC(N)=O)[N+]

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of chemical entities 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

Chemical entities

Super Class

Organic compounds

Class

Organic acids and derivatives

Sub Class

Carboximidic acids and derivatives

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 )

Physical Properties

State:

Not Available

Charge:

Melting point:

Not Available

Experimental Properties:

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	3.57 mg/mL	ALOGPS
logP	-0.94	ALOGPS
logP	-1.3	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	10.32	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	82.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	46.44 m³·mol^-1	ChemAxon
Polarizability	14.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

Pathways:

L-arginine degradation IV (arginine decarboxylase/agmatine deiminase pathway)ARGDEG-III-PWY
arginine degradation IIARGDEG-II-PWY
putrescine biosynthesis IIPWY-43
superpathway of polyamine biosynthesis IIPOLYAMINSYN3-PWY

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00li-9600000000-3ef7e338f6103246ca52	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-d6edc6c7630b63742108	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f1e7862d7f09be449da7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00li-9600000000-3ef7e338f6103246ca52	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dr-9100000000-d6edc6c7630b63742108	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f1e7862d7f09be449da7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-473aa1e500122ae6ea90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d78e42a95147fcc89164	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ffbad1de02d4acc26eeb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9200000000-473aa1e500122ae6ea90	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-d78e42a95147fcc89164	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-ffbad1de02d4acc26eeb	View in MoNA

References

References:

Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	6851-51-0
ChEBI	58318
HMDB	HMDB33458
KEGG	C00436
PubChem	25244388

N-carbamoylputrescine (PAMDB110016)

Structure for N-carbamoylputrescine (PAMDB110016)