MiMeDB: Showing metabocard for L-Argininium(1+) (MMDBc0057189)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:29:24 UTC

Update Date

2022-11-09 19:29:24 UTC

Metabolite ID

MMDBc0057189

Metabolite Identification

Common Name

L-Argininium(1+)

Description

L-argininium(1+), also known as L-arginine, belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. L-argininium(1+) is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      13.598   6.311   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.264   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.596   4.771   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+1
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

COMPND    HMDB0062762
HETATM    1  N1  UNL     1       3.616  -0.782   1.518  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.013   0.504   1.672  1.00  0.00           C  
HETATM    3  N2  UNL     1       3.661   1.481   2.213  1.00  0.00           N1+
HETATM    4  N3  UNL     1       1.685   0.734   1.231  1.00  0.00           N  
HETATM    5  C2  UNL     1       0.951  -0.382   0.615  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.421   0.157   0.249  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.260  -0.910  -0.392  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.641  -0.442  -0.769  1.00  0.00           C  
HETATM    9  N4  UNL     1      -3.352  -1.561  -1.375  1.00  0.00           N  
HETATM   10  C6  UNL     1      -2.644   0.735  -1.646  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.172   0.662  -2.811  1.00  0.00           O  
HETATM   12  O2  UNL     1      -2.114   1.949  -1.319  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.593  -0.898   1.220  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.039  -1.640   1.718  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.642   1.308   2.538  1.00  0.00           H  
HETATM   16  H4  UNL     1       3.240   2.412   2.331  1.00  0.00           H  
HETATM   17  H5  UNL     1       1.259   1.664   1.346  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.913  -1.249   1.271  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.516  -0.640  -0.304  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.209   1.024  -0.429  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.935   0.525   1.154  1.00  0.00           H  
HETATM   22  H10 UNL     1      -1.395  -1.708   0.378  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.752  -1.402  -1.245  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.173  -0.216   0.189  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.372  -1.485  -1.275  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.944  -2.476  -1.140  1.00  0.00           H  
HETATM   27  H15 UNL     1      -2.745   2.634  -0.879  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4
CONECT    3   15   16
CONECT    4    5   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25   26
CONECT   10   11   11   12
CONECT   12   27
END

Synonyms

Value	Source
(2S)-2-Amino-5-(carbamimidamido)pentanoate	ChEBI
(2S)-2-Amino-5-guanidinopentanoate	ChEBI
(2S)-2-Ammonio-5-guanidiniopentanoate	ChEBI
Arginine(1+)	ChEBI
L-Arginine	ChEBI
L-Arginine cation	ChEBI
L-Arginine monocation	ChEBI
(2S)-2-Amino-5-(carbamimidamido)pentanoic acid	Generator
(2S)-2-Amino-5-guanidinopentanoic acid	Generator
(2S)-2-Ammonio-5-guanidiniopentanoic acid	Generator
Arginine hydrochloride	HMDB
Arginine, L isomer	HMDB
Arginine, L-isomer	HMDB
DL Arginine acetate, monohydrate	HMDB
DL-Arginine acetate, monohydrate	HMDB
Hydrochloride, arginine	HMDB
L Arginine	HMDB
L-Isomer arginine	HMDB
Monohydrate DL-arginine acetate	HMDB

Molecular Formula

C₆H₁₅N₄O₂

Average Mass

175.2089

Monoisotopic Mass

175.119500744

IUPAC Name

[amino({[(4S)-4-amino-4-carboxybutyl]amino})methylidene]azanium

Traditional Name

D-arginine

CAS Registry Number

Not Available

SMILES

N[C@@H](CCCNC(N)=[NH2+])C(O)=O

InChI Identifier

InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1

InChI Key

ODKSFYDXXFIFQN-BYPYZUCNSA-O

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

L-alpha-amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

polar amino acid zwitterion (CHEBI:32682 )
argininium(1+) (CHEBI:32682 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	25.7 g/L	ALOGPS
logP	-0.59	ALOGPS
logP	-3.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	2.41	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	126.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.72 m³·mol⁻¹	ChemAxon
Polarizability	18.39 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9100000000-327eec39c508f07201fe	2017-09-20	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-004i-7900000000-8804c851b9568b6e7b22	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-5cd64db1e9d0d0c22e11	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0200-8900000000-2854e67c49bd635b9506	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-ccd3210a0341aa80ae67	2017-10-06	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-1900000000-9770993f0c09eb5f4194	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9200000000-93e9b9463892afdfdf40	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000000000-7c50efb7b9f312d20cfe	2021-09-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0062762

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Arginine

METLIN ID

Not Available

PubChem Compound

1549073

PDB ID

ARG

ChEBI ID

32682

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for L-Argininium(1+) (MMDBc0057189)

MOL for #<Metabolite:0x00005634c0edf710>

3D MOL for #<Metabolite:0x00005634c0edf710>

3D SDF for #<Metabolite:0x00005634c0edf710>

3D-SDF for #<Metabolite:0x00005634c0edf710>

PDB for #<Metabolite:0x00005634c0edf710>

3D PDB for #<Metabolite:0x00005634c0edf710>

SMILES for #<Metabolite:0x00005634c0edf710>

INCHI for #<Metabolite:0x00005634c0edf710>

Structure for #<Metabolite:0x00005634c0edf710>

3D Structure for #<Metabolite:0x00005634c0edf710>