ContaminantDB: L-erythro-4-Hydroxyarginine

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:24:58 UTC

Update Date

2016-11-09 01:18:40 UTC

Accession Number

CHEM028378

Identification

Common Name

L-erythro-4-Hydroxyarginine

Class

Small Molecule

Description

A hydroxyarginine in which the hydroxy group is located at position 4.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-4-hydroxy-5-guanidopentanoic acid	ChEBI
2-Amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoic acid	ChEBI
2-Amino-4-hydroxy-5-guanidopentanoate	Generator
2-Amino-5-{[amino(imino)methyl]amino}-4-hydroxypentanoate	Generator
2-amino-5-(diaminomethylideneamino)-4-Hydroxypentanoate	Generator, HMDB
4-Hydroxy-L-arginine	HMDB
4-Hydroxyarginine	HMDB
4-Hydroxyarginine, 9ci	HMDB
gamma-Hydroxy-L-arginine	HMDB
gamma-Hydroxyarginine	HMDB
L-erythro-Form	HMDB
g-Hydroxyarginine	Generator
Γ-hydroxyarginine	Generator
gamma-Hydroxyarginine, (L)-isomer	MeSH

Chemical Formula

C₆H₁₄N₄O₃

Average Molecular Mass

190.200 g/mol

Monoisotopic Mass

190.107 g/mol

CAS Registry Number

61370-10-3

IUPAC Name

2-amino-5-carbamimidamido-4-hydroxypentanoic acid

Traditional Name

gamma-hydroxyarginine

SMILES

NC(CC(O)CNC(N)=N)C(O)=O

InChI Identifier

InChI=1S/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)

InChI Key

OPCBKDJCJYBGTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Short-chain hydroxy acid
Fatty acid
1,3-aminoalcohol
Guanidine
Secondary alcohol
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organooxygen compound
Organonitrogen compound
Alcohol
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:47829 )
guanidines (CHEBI:47829 )
non-proteinogenic alpha-amino acid (CHEBI:47829 )
hydroxyarginine (CHEBI:47829 )

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	3.05 g/L	ALOGPS
logP	-4	ALOGPS
logP	-4.3	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	12.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	145.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	55.24 m³·mol⁻¹	ChemAxon
Polarizability	18.67 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	splash10-00di-9200000000-70926477a13469841f22	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-01b9-7490000000-fc1220e1e9a28a8791f7	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	splash10-00fr-0900000000-027b4854e6e3d39f5f25	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4900000000-30e342dca6b625fd0662	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9200000000-a73a817abfab1140e86a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000j-2900000000-cf7db7ff8f48002e975b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9500000000-215100d705267b965717	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-7f793acc14dc66cb73a9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-f6f322e80f536e140e3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01z3-4900000000-228c80ef37227e1a57b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9000000000-74df4430581520dc7c40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-009b-0900000000-b0ec59bbfb1d9dbeb332	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-4900000000-974f7757c704aeac11d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-43321e9823483045fb0d	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum