Showing Compound N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine (FDB010733)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:16 UTC

Update date

2019-11-26 03:04:03 UTC

Primary ID

FDB010733

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine

Description

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine has been detected, but not quantified in, pomes. This could make N2-(2-carboxymethyl-2-hydroxysuccinoyl)arginine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine.

CAS Number

87605-91-2

Structure

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

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.76 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-4.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.03	ChemAxon
pKa (Strongest Basic)	11.98	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	212.13 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.57 m³·mol⁻¹	ChemAxon
Polarizability	32.33 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C12H20N4O8

IUPAC name

5-carbamimidamido-2-[3-carboxy-2-hydroxy-2-(methoxycarbonyl)propanamido]pentanoic acid

InChI Identifier

InChI=1S/C12H20N4O8/c1-24-10(22)12(23,5-7(17)18)9(21)16-6(8(19)20)3-2-4-15-11(13)14/h6,23H,2-5H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H4,13,14,15)

InChI Key

VFYGIOOMURRJLU-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C(O)(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(O)=O

Average Molecular Weight

348.3092

Monoisotopic Molecular Weight

348.128113636

Classification

Description

Belongs to the class of organic compounds known as arginine and derivatives. Arginine and derivatives are compounds containing arginine or a derivative thereof resulting from reaction of arginine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Arginine and derivatives

Alternative Parents

Substituents

Arginine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary alcohol
Methyl ester
Carboxamide group
Carboxylic acid ester
Guanidine
Secondary carboxylic acid amide
Carboxylic acid
Carboximidamide
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Imine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

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 41.38%; H 5.79%; N 16.09%; O 36.75%	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	N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0fkl-9372000000-18dc3bc3740584fd1aa4	Spectrum
Predicted GC-MS	N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fs-9131560000-f9fa8e1acc434edfbdb8	Spectrum
Predicted GC-MS	N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	N2-(2-Carboxymethyl-2-hydroxysuccinoyl)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	splash10-01wb-1439000000-76caf39d7805f88a1a08	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03du-4193000000-4e220f0658748b874049	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9710000000-cc81ddf7aa5b0e769238	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-2493000000-8ee83dacc1f7491d70be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-6792000000-1674a4f3bb54958fd288	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9420000000-70b4d80121db6ed87205	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0039000000-dd89c213bf600b0c0b4a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-1930000000-073c9c90dfc50a8bc281	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-8900000000-75dae0128e6eceeb2431	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0139000000-c5665643164a9c195868	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00a9-0793000000-4adf9a2a24a236e9388a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9610000000-81a234ddae47d35dc3ed	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

HMDB32766

CRC / DFC (Dictionary of Food Compounds) ID

CHQ98-B:FOG44-O

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

No data available in table

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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 N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine (FDB010733)

Structure for FDB010733 (N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine)