Showing Compound Prolyl-Arginine (FDB112027)

Record Information

Version

1.0

Creation date

2020-04-06 12:07:48 UTC

Update date

2020-04-06 23:43:22 UTC

Primary ID

FDB112027

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Prolyl-Arginine

Description

Prolyl-Arginine, also known as p-R dipeptide or pro-arg, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Prolyl-Arginine has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make prolyl-arginine a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Prolyl-Arginine.

CAS Number

Not Available

Structure

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

Synonyms

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Synonym	Source
5-Carbamimidamido-2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}pentanoate	HMDB
L-Prolyl-L-arginine	HMDB
p-R Dipeptide	HMDB
PR Dipeptide	HMDB
Pro-arg	HMDB
Proline arginine dipeptide	HMDB
Proline-arginine dipeptide	HMDB
Prolylarginine	HMDB
Prolylarginine, (D-arg-L-pro)-isomer	HMDB
Prolylarginine, (L-arg-D-pro)-isomer	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.36 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.3	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	12.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	140.33 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	78.79 m³·mol⁻¹	ChemAxon
Polarizability	28.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H21N5O3

IUPAC name

5-carbamimidamido-2-[(pyrrolidin-2-yl)formamido]pentanoic acid

InChI Identifier

InChI=1S/C11H21N5O3/c12-11(13)15-6-2-4-8(10(18)19)16-9(17)7-3-1-5-14-7/h7-8,14H,1-6H2,(H,16,17)(H,18,19)(H4,12,13,15)

InChI Key

HMNSRTLZAJHSIK-UHFFFAOYSA-N

Isomeric SMILES

NC(=N)NCCCC(NC(=O)C1CCCN1)C(O)=O

Average Molecular Weight

271.3161

Monoisotopic Molecular Weight

271.164439563

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Heterocyclic fatty acid
Fatty acyl
Fatty acid
Pyrrolidine
Amino acid or derivatives
Carboxamide group
Guanidine
Amino acid
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Carboxylic acid
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

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	Not Available
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	Prolyl-Arginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-9110000000-0c74bda95887c1979015	Spectrum
Predicted GC-MS	Prolyl-Arginine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9150000000-3b3b72eaa0a6f2d30681	Spectrum
Predicted GC-MS	Prolyl-Arginine, 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	splash10-00di-5190000000-660d2e932a08f1171ab3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9420000000-b54bc0e8d7c280b7125b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-9000000000-56ebb7909143002a5788	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00b9-1190000000-089b7502da69e33bace7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06ur-6980000000-39763ee53513efffa08b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-11175064258a4ef4bb37	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5090000000-c61b57994031a92b5d79	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9850000000-92c0cfb951e4cc6703d3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9200000000-ec71901177d61dce4584	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0090000000-445fb75fa4c30c8a89fa	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-3960000000-13abb07770c247545723	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-9cf17b7b00ee0c87fb05	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

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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 Prolyl-Arginine (FDB112027)

Structure for FDB112027 (Prolyl-Arginine)