ContaminantDB: L-Targinine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2016-05-25 20:51:35 UTC

Update Date

2026-05-14 19:13:22 UTC

Accession Number

CHEM023139

Identification

Common Name

L-Targinine

Class

Small Molecule

Description

A L-arginine derivative with a N(omega)-methyl substituent.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide (2S)-2-amino-5-(3-methylguanidino)pentanoique	ChEBI
L-Monomethylarginine	ChEBI
L-NMMA	ChEBI
N-Monomethyl-L-arginine	ChEBI
N(5)-(Methylamidino)-L-ornithine	ChEBI
N(5)-(Metilamidino)-L-ornitina	ChEBI
N(g)-Monomethyl-L-arginine	ChEBI
Ngamma-monomethyl-L-arginine	ChEBI
Omega-N-methylarginine	ChEBI
Omega-N-monomethylarginine	ChEBI
Targinina	ChEBI
Targinine	ChEBI
Targininum	ChEBI
Tilarginina	ChEBI
Tilarginine	ChEBI
Tilargininum	ChEBI
N(5)-(N-Methylcarbamimidoyl)-L-ornithine	HMDB
N(5)-[Imino(methylamino)methyl]-L-ornithine	HMDB
N(Omega)-methyl-L-arginine	HMDB
N-Methyl-L-arginine	HMDB
N-Omega-methyl-L-arginine	HMDB
N-Omega-monomethyl-L-arginine	HMDB
N5-(N-Methylcarbamimidoyl)-L-ornithine	HMDB
NG-Monomethyl-L-argine	HMDB
L NG Monomethyl arginine	HMDB
NG Monomethyl L arginine	HMDB
Omega N methylarginine	HMDB
Arginine, L-NG-monomethyl	HMDB
N(g)-Methylarginine	HMDB
N(g)-Monomethyl-D-arginine	HMDB
N(g)-Monomethylarginine	HMDB
N(Omega)-monomethyl-L-arginine	HMDB
D-NMMA	HMDB
L Monomethylarginine	HMDB
L-NG-Monomethyl arginine	HMDB
NG-Monomethyl-L-arginine	HMDB

Chemical Formula

C₇H₁₆N₄O₂

Average Molecular Mass

188.228 g/mol

Monoisotopic Mass

188.127 g/mol

CAS Registry Number

17035-90-4

IUPAC Name

(2S)-2-amino-5-(N'-methylcarbamimidamido)pentanoic acid

Traditional Name

NG monomethyl L arginine

SMILES

CNC(=N)NCCC[C@H](N)C(O)=O

InChI Identifier

InChI=1S/C7H16N4O2/c1-10-7(9)11-4-2-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1

InChI Key

NTNWOCRCBQPEKQ-YFKPBYRVSA-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
Alpha-amino acid
L-alpha-amino acid
Fatty acid
Guanidine
Amino acid
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Organic nitrogen compound
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

guanidines (CHEBI:28229 )
non-proteinogenic L-alpha-amino acid (CHEBI:28229 )
L-arginine derivative (CHEBI:28229 )

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	1.45 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-2.9	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	12.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.7 m³·mol⁻¹	ChemAxon
Polarizability	20.01 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	splash10-00du-9300000000-8a5d10c2c8d6cd8eae8e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9210000000-c205856837ac75413884	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00di-9400000000-3cdd79f488639c85a738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0076-1900000000-b304f22c29cac910afdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9800000000-e1e925df5f5a69746f04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-23540f46e00006c9651c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-87d59411066c5f0db9e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9700000000-a2bcbbf60caf5fc66643	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9000000000-0cc6ad3e3fb7ee0fb63d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3900000000-4a2c96ac18bbeebdfa44	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-0e534ead44193d591ee2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-ff195acbbdd550fee9d1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-a7a55bed1d490bf8ce9c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-1900000000-608a283cd867c13b9c94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-023ee0e0eb4f261fe594	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