Showing Compound Arginylaspartic acid (FDB111762)

Record Information

Version

1.0

Creation date

2020-04-06 11:21:56 UTC

Update date

2020-04-06 23:43:21 UTC

Primary ID

FDB111762

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Arginylaspartic acid

Description

Arginylaspartic acid, also known as arginylaspartate or RD, 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. Arginylaspartic acid 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 arginylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Arginylaspartic acid.

CAS Number

Not Available

Structure

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

Synonyms

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Synonym	Source
Arg-asp	HMDB
Arginine aspartate dipeptide	HMDB
Arginine aspartic acid dipeptide	HMDB
Arginine-aspartate dipeptide	HMDB
Arginine-aspartic acid dipeptide	HMDB
Arginyl-aspartate	HMDB
Arginyl-aspartic acid	HMDB
Arginylaspartate	Generator
Arginylaspartic acid	ChEBI
L-Arg-L-asp	ChEBI

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	-3.7	ALOGPS
logP	-6.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	12.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	191.62 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	77.26 m³·mol⁻¹	ChemAxon
Polarizability	28.16 Å³	ChemAxon
Number of Rings	0	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

C10H19N5O5

IUPAC name

(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]butanedioic acid

InChI Identifier

InChI=1S/C10H19N5O5/c11-5(2-1-3-14-10(12)13)8(18)15-6(9(19)20)4-7(16)17/h5-6H,1-4,11H2,(H,15,18)(H,16,17)(H,19,20)(H4,12,13,14)/t5-,6-/m0/s1

InChI Key

SIFXMYAHXJGAFC-WDSKDSINSA-N

Isomeric SMILES

N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(O)=O)C(O)=O

Average Molecular Weight

289.292

Monoisotopic Molecular Weight

289.138618732

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
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Fatty acid
Fatty acyl
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Carboxylic acid
Hydrocarbon derivative
Organic oxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic salt
Amine
Primary amine
Organic zwitterion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73812 )

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	Arginylaspartic acid, 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	splash10-00dl-0390000000-67d9d93256d4267c4928	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03mi-8950000000-9acdc99919ae1865463d	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9100000000-e584e207a65c055e4e53	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-009m-1090000000-429fea1af4826a9e8b11	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0pdi-4290000000-09552b0a2b02f48e745b	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9300000000-3d8b56e350c0aba41f0a	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0290000000-f7723fee6a489e03b3a8	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-06tg-3930000000-1345161df56aeb10e3df	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9300000000-ddfff139d3a4c68b7b2a	2021-10-11	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-89dd26e9df43452f1054	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0080-5960000000-55bb1b3b791a05369b7e	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-b6dc56380a5a222d3378	2021-10-12	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 Arginylaspartic acid (FDB111762)

Structure for FDB111762 (Arginylaspartic acid)