ContaminantDB: N2-gamma-L-Glutamyl-L-ornithine

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:40:30 UTC

Update Date

2016-11-09 01:20:46 UTC

Accession Number

CHEM032751

Identification

Common Name

N2-gamma-L-Glutamyl-L-ornithine

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
g Glutamyl ornithine	Generator
Γ glutamyl ornithine	Generator
gamma-Glutamylornithine	HMDB
L-gamma-Glutamyl-L-ornithine	HMDB
gamma-Glu-orn	HMDB
(4S)-4-Amino-4-{[(1S)-4-amino-1-carboxybutyl]-C-hydroxycarbonimidoyl}butanoate	HMDB
g-Glutamylornithine	HMDB
Γ-glutamylornithine	HMDB

Chemical Formula

C₁₀H₁₉N₃O₅

Average Molecular Mass

261.275 g/mol

Monoisotopic Mass

261.132 g/mol

CAS Registry Number

56523-61-6

IUPAC Name

(2S)-5-amino-2-[(2S)-2-amino-4-carboxybutanamido]pentanoic acid

Traditional Name

(2S)-5-amino-2-[(2S)-2-amino-4-carboxybutanamido]pentanoic acid

SMILES

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

InChI Identifier

InChI=1S/C10H19N3O5/c11-5-1-2-7(10(17)18)13-8(14)4-3-6(12)9(15)16/h6-7H,1-5,11-12H2,(H,13,14)(H,15,16)(H,17,18)

InChI Key

BBAYFIRFVORJLJ-UHFFFAOYSA-N

Chemical Taxonomy

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
Glutamic 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
Amino fatty acid
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
N-acyl-amine
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
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	9.34 g/L	ALOGPS
logP	-4	ALOGPS
logP	-6.6	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.74 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	61.3 m³·mol⁻¹	ChemAxon
Polarizability	26.22 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0f89-6930000000-44b6d31b07122a45b62f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00e9-9212000000-57e605b119a53fc47b9f	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	splash10-002g-0390000000-1d467b0ee2b3fa123008	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fri-7950000000-bdebd6eb6fad86bd74ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-10c184672ff050c9bbb9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-e62e9ba6d739e19268ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03ym-1970000000-034e25bffee02b07fadf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01sr-6900000000-78e5f7834f78fe062046	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-02ai-0950000000-a82e7c8311462a5501fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gc0-4940000000-4e81a972a64d9a0e24a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-9200000000-d5cc6abb83095e0cc21c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-0090000000-b61c7a61eafca99517d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01u3-1940000000-c7d414af9c1ec2e0ac6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-9700000000-5ab3df51fe07b0445b7f	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

HMDB0002248

FooDB ID

FDB112178

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

6571

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

164354

ChEBI ID

173862

PubChem Compound ID

189156

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Roesel RA, Coryell ME, Blankenship PR, Hommes FA: Gamma-glutamylornithine excretion in patients with hyperornithinemia. Clin Chim Acta. 1984 Jul 16;140(2):133-8.

2. Lou MF: Isolation and identification of L-beta-aspartyl-Llysine and L-gamma-glutamyl-L-ornithine from normal human urine. Biochemistry. 1975 Jul 29;14(15):3503-8.

N2-gamma-L-Glutamyl-L-ornithine (CHEM032751)

Structure for CHEM032751: N2-gamma-L-Glutamyl-L-ornithine