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

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 23:29:36 UTC

Update Date

2016-11-09 01:18:23 UTC

Accession Number

CHEM027092

Identification

Common Name

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

Class

Small Molecule

Description

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine is found in pomes. N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine is a constituent of the shoots of apple and pear trees.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
5-Carbamimidamido-2-{[3-carboxy-1,2-dihydroxy-2-(methoxycarbonyl)propylidene]amino}pentanoate	HMDB

Chemical Formula

C₁₂H₂₀N₄O₈

Average Molecular Mass

348.309 g/mol

Monoisotopic Mass

348.128 g/mol

CAS Registry Number

87605-91-2

IUPAC Name

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

Traditional Name

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

SMILES

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

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

Chemical Taxonomy

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

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fkl-9372000000-18dc3bc3740584fd1aa4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-00fs-9131560000-f9fa8e1acc434edfbdb8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01wb-1439000000-76caf39d7805f88a1a08	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03du-4193000000-4e220f0658748b874049	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9710000000-cc81ddf7aa5b0e769238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-2493000000-8ee83dacc1f7491d70be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4j-6792000000-1674a4f3bb54958fd288	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9420000000-70b4d80121db6ed87205	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0039000000-dd89c213bf600b0c0b4a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6x-1930000000-073c9c90dfc50a8bc281	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-8900000000-75dae0128e6eceeb2431	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kb-0139000000-c5665643164a9c195868	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00a9-0793000000-4adf9a2a24a236e9388a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9610000000-81a234ddae47d35dc3ed	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0032766

FooDB ID

FDB010733

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

35013487

ChEBI ID

175416

PubChem Compound ID

131751299

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

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

N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine (CHEM027092)

Structure for CHEM027092: N2-(2-Carboxymethyl-2-hydroxysuccinoyl)arginine