Cannabis Compound Database: Showing Compound Card for Asymmetric dimethylarginine (CDB006325)

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Record Information

Version

1.0

Created at

2020-09-11 15:49:09 UTC

Updated at

2022-12-13 23:36:25 UTC

CannabisDB ID

CDB006325

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

Asymmetric dimethylarginine

Description

2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid, also known as N(g),N(g')-dimethyl-L-arginine or 2-amino-5-(n',n'-dimethylcarbamimidamido)pentanoate, 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). Based on a literature review very few articles have been published on 2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-5-(amino-dimethylamino-methylidene)amino-pentanoate	Generator
2-Amino-5-(n',n'-dimethylcarbamimidamido)pentanoate	HMDB
N(g),N(G')-dimethyl-L-arginine	HMDB
N(g),N(G')-dimethylarginine	HMDB

Chemical Formula

C₈H₁₈N₄O₂

Average Molecular Weight

202.258

Monoisotopic Molecular Weight

202.142975836

IUPAC Name

2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid

Traditional Name

2-amino-5-(N',N'-dimethylcarbamimidamido)pentanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C(=N)NCCCC(N)C(O)=O

InChI Identifier

InChI=1S/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)

InChI Key

YDGMGEXADBMOMJ-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
Fatty acid
Guanidine
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-2.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	2.54	ChemAxon
pKa (Strongest Basic)	12.81	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	63.99 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Asymmetric dimethylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9400000000-de95c76cf83907bbc699	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TBDMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Asymmetric dimethylarginine, TBDMS_1_4, 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	splash10-0udi-1190000000-1b00c3ef7d57513c32ae	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-45f477adfbf5e8e1f79a	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-c104bbaa2c579dcb2f56	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f89-0950000000-a3b96fb681a9c783742d	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2900000000-28281248cd731c33aedf	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a25407e7e9daadb28b8d	2021-10-12	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Cannabis Cultivar	Status	Value	Reference	Details
Alien Dawg	Detected and Quantified	0.00694 mg/g dry wt	David S. Wishart,...	details
Gabriola	Detected and Quantified	0.00249 mg/g dry wt	David S. Wishart,...	details
Island Honey	Detected and Quantified	0.00371 mg/g dry wt	David S. Wishart,...	details
Quadra	Detected and Quantified	0.00217 mg/g dry wt	David S. Wishart,...	details
Sensi Star	Detected and Quantified	0.00369 mg/g dry wt	David S. Wishart,...	details
Tangerine Dream	Detected and Quantified	0.000320 mg/g dry wt	David S. Wishart,...	details

External Links

HMDB ID

HMDB0244994

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

501

PDB ID

Not Available

ChEBI ID

Not Available

References

General References

Not Available

Showing Compound Card for Asymmetric dimethylarginine (CDB006325)

Structure for CDB006325 (Asymmetric dimethylarginine)