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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:58:28 UTC

Update Date

2021-09-26 23:08:41 UTC

HMDB ID

HMDB0254596

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methyl L-argininate

Description

Methyl L-argininate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Methyl L-argininate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl l-argininate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl L-argininate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0254596
     RDKit          3D
Methyl L-argininate
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.0031   -0.7082    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.8755    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.0401   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.9620   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0332   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.0490   -1.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    0.0866    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.0080    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.1089    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0393    1.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.1802    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    0.0666    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.4500   -0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.0333   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -1.2187    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    0.4034    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -1.0232   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.0841   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.9446   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.0135    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.7842    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9388   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9157   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.5839    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.1366    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.8211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    0.8608    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.3533   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    1.4256   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HMDB0254596
     RDKit          3D
Methyl L-argininate
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.0031   -0.7082    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.8755    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.0401   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.9620   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0332   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.0490   -1.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    0.0866    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.0080    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.1089    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0393    1.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.1802    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    0.0666    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.4500   -0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.0333   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -1.2187    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    0.4034    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -1.0232   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.0841   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.9446   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.0135    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.7842    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9388   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9157   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.5839    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.1366    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.8211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    0.8608    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.3533   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    1.4256   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.956   3.437   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      12.622   1.127   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    5                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0254596
HETATM    1  C1  UNL     1       5.003  -0.708   0.015  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.604  -0.875   0.002  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.840   0.040  -0.732  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.441   0.962  -1.339  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.381  -0.033  -0.819  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.896   1.049  -1.646  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.699   0.087   0.525  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.811  -0.008   0.267  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.506   0.109   1.591  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.925   0.039   1.548  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.706   0.180   0.558  1.00  0.00           C  
HETATM   12  N3  UNL     1      -5.121   0.067   0.754  1.00  0.00           N  
HETATM   13  N4  UNL     1      -3.315   0.450  -0.780  1.00  0.00           N  
HETATM   14  H1  UNL     1       5.397  -1.033  -0.986  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.503  -1.219   0.849  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.186   0.403   0.042  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.053  -1.023  -1.240  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.409   1.084  -2.538  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.996   1.945  -1.117  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.943   1.013   1.046  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.990  -0.784   1.149  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.045   0.939  -0.301  1.00  0.00           H  
HETATM   23  H10 UNL     1      -1.060  -0.916  -0.289  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.048  -0.584   2.333  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.245   1.137   1.985  1.00  0.00           H  
HETATM   26  H13 UNL     1      -5.483  -0.821   1.143  1.00  0.00           H  
HETATM   27  H14 UNL     1      -5.726   0.861   0.505  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.108  -0.353  -1.399  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.241   1.426  -1.124  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    7   17
CONECT    6   18   19
CONECT    7    8   20   21
CONECT    8    9   22   23
CONECT    9   10   24   25
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   26   27
CONECT   13   28   29
END

HMDB0254596
     RDKit          3D
Methyl L-argininate
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.0031   -0.7082    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.8755    0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    0.0401   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    0.9620   -1.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.0332   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    1.0490   -1.6460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    0.0866    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -0.0080    0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059    0.1089    1.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9252    0.0393    1.5481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060    0.1802    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215    0.0666    0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3151    0.4500   -0.7804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967   -1.0333   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -1.2187    0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    0.4034    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -1.0232   -1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    1.0841   -2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.9446   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.0135    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.7842    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.9388   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -0.9157   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -0.5839    2.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    1.1366    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4831   -0.8211    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    0.8608    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1075   -0.3533   -1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    1.4256   -1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Methyl L-argininic acid	Generator

Chemical Formula

C₇H₁₆N₄O₂

Average Molecular Weight

188.231

Monoisotopic Molecular Weight

188.127325771

IUPAC Name

methyl 2-amino-5-[(diaminomethylidene)amino]pentanoate

Traditional Name

methyl 2-amino-5-[(diaminomethylidene)amino]pentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(N)CCCN=C(N)N

InChI Identifier

InChI=1S/C7H16N4O2/c1-13-6(12)5(8)3-2-4-11-7(9)10/h5H,2-4,8H2,1H3,(H4,9,10,11)

InChI Key

ZDLDXNCMJBOYJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

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 acid esters

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.2	ALOGPS
logP	-1.4	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	11.84	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.72 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.4 m³·mol⁻¹	ChemAxon
Polarizability	20.27 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.574	30932474
DeepCCS	[M-H]-	141.69	30932474
DeepCCS	[M-2H]-	178.129	30932474
DeepCCS	[M+Na]+	153.667	30932474
AllCCS	[M+H]+	143.3	32859911
AllCCS	[M+H-H2O]+	139.6	32859911
AllCCS	[M+NH4]+	146.7	32859911
AllCCS	[M+Na]+	147.6	32859911
AllCCS	[M-H]-	142.2	32859911
AllCCS	[M+Na-2H]-	143.6	32859911
AllCCS	[M+HCOO]-	145.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.1953 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	365.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	47.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	55.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	298.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	233.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1003.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	574.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	546.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	185.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	243.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	988.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	795.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	407.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyl L-argininate	COC(=O)C(N)CCCN=C(N)N	2466.6	Standard polar	33892256
Methyl L-argininate	COC(=O)C(N)CCCN=C(N)N	1655.5	Standard non polar	33892256
Methyl L-argininate	COC(=O)C(N)CCCN=C(N)N	1960.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyl L-argininate,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	1806.3	Semi standard non polar	33892256
Methyl L-argininate,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	1698.0	Standard non polar	33892256
Methyl L-argininate,1TMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	3758.2	Standard polar	33892256
Methyl L-argininate,1TMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	1891.7	Semi standard non polar	33892256
Methyl L-argininate,1TMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	1725.4	Standard non polar	33892256
Methyl L-argininate,1TMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	3889.1	Standard polar	33892256
Methyl L-argininate,2TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	1964.3	Semi standard non polar	33892256
Methyl L-argininate,2TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	1762.7	Standard non polar	33892256
Methyl L-argininate,2TMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	3548.7	Standard polar	33892256
Methyl L-argininate,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	1962.6	Semi standard non polar	33892256
Methyl L-argininate,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	1850.5	Standard non polar	33892256
Methyl L-argininate,2TMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	3788.8	Standard polar	33892256
Methyl L-argininate,2TMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2019.9	Semi standard non polar	33892256
Methyl L-argininate,2TMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	1739.4	Standard non polar	33892256
Methyl L-argininate,2TMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3636.8	Standard polar	33892256
Methyl L-argininate,2TMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	1984.4	Semi standard non polar	33892256
Methyl L-argininate,2TMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	1918.8	Standard non polar	33892256
Methyl L-argininate,2TMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3788.8	Standard polar	33892256
Methyl L-argininate,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2083.8	Semi standard non polar	33892256
Methyl L-argininate,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1752.2	Standard non polar	33892256
Methyl L-argininate,3TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3256.8	Standard polar	33892256
Methyl L-argininate,3TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2036.6	Semi standard non polar	33892256
Methyl L-argininate,3TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1925.7	Standard non polar	33892256
Methyl L-argininate,3TMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3331.4	Standard polar	33892256
Methyl L-argininate,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2108.8	Semi standard non polar	33892256
Methyl L-argininate,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1876.3	Standard non polar	33892256
Methyl L-argininate,3TMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3484.5	Standard polar	33892256
Methyl L-argininate,3TMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2054.7	Semi standard non polar	33892256
Methyl L-argininate,3TMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1985.5	Standard non polar	33892256
Methyl L-argininate,3TMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3261.2	Standard polar	33892256
Methyl L-argininate,4TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2091.6	Semi standard non polar	33892256
Methyl L-argininate,4TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1979.5	Standard non polar	33892256
Methyl L-argininate,4TMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2766.2	Standard polar	33892256
Methyl L-argininate,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2250.0	Semi standard non polar	33892256
Methyl L-argininate,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1858.5	Standard non polar	33892256
Methyl L-argininate,4TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3060.9	Standard polar	33892256
Methyl L-argininate,4TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2227.8	Semi standard non polar	33892256
Methyl L-argininate,4TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2022.5	Standard non polar	33892256
Methyl L-argininate,4TMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3296.4	Standard polar	33892256
Methyl L-argininate,4TMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2122.1	Semi standard non polar	33892256
Methyl L-argininate,4TMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2191.7	Standard non polar	33892256
Methyl L-argininate,4TMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2896.6	Standard polar	33892256
Methyl L-argininate,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2163.9	Semi standard non polar	33892256
Methyl L-argininate,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2184.1	Standard non polar	33892256
Methyl L-argininate,5TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2400.6	Standard polar	33892256
Methyl L-argininate,5TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2323.5	Semi standard non polar	33892256
Methyl L-argininate,5TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2059.3	Standard non polar	33892256
Methyl L-argininate,5TMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2647.1	Standard polar	33892256
Methyl L-argininate,6TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2435.2	Semi standard non polar	33892256
Methyl L-argininate,6TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2267.0	Standard non polar	33892256
Methyl L-argininate,6TMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.2	Standard polar	33892256
Methyl L-argininate,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	2007.8	Semi standard non polar	33892256
Methyl L-argininate,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	1942.9	Standard non polar	33892256
Methyl L-argininate,1TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	3852.5	Standard polar	33892256
Methyl L-argininate,1TBDMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	2103.5	Semi standard non polar	33892256
Methyl L-argininate,1TBDMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	1926.2	Standard non polar	33892256
Methyl L-argininate,1TBDMS,isomer #2	COC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	3911.2	Standard polar	33892256
Methyl L-argininate,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2366.3	Semi standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2118.2	Standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #1	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3573.7	Standard polar	33892256
Methyl L-argininate,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2357.6	Semi standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2280.5	Standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3782.4	Standard polar	33892256
Methyl L-argininate,2TBDMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2427.2	Semi standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2095.7	Standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #3	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3472.7	Standard polar	33892256
Methyl L-argininate,2TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2354.0	Semi standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2311.7	Standard non polar	33892256
Methyl L-argininate,2TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3760.4	Standard polar	33892256
Methyl L-argininate,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2705.4	Semi standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2223.2	Standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3180.9	Standard polar	33892256
Methyl L-argininate,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2641.3	Semi standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2468.8	Standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #2	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3436.6	Standard polar	33892256
Methyl L-argininate,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2723.8	Semi standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2412.1	Standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3553.3	Standard polar	33892256
Methyl L-argininate,3TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2645.4	Semi standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2502.4	Standard non polar	33892256
Methyl L-argininate,3TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3186.2	Standard polar	33892256
Methyl L-argininate,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2888.1	Semi standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2639.8	Standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #1	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2954.3	Standard polar	33892256
Methyl L-argininate,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3037.7	Semi standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2535.6	Standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3115.3	Standard polar	33892256
Methyl L-argininate,4TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3002.5	Semi standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.6	Standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #3	COC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3449.4	Standard polar	33892256
Methyl L-argininate,4TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2898.7	Semi standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2831.7	Standard non polar	33892256
Methyl L-argininate,4TBDMS,isomer #4	COC(=O)C(N)CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.4	Standard polar	33892256
Methyl L-argininate,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3139.0	Semi standard non polar	33892256
Methyl L-argininate,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2984.0	Standard non polar	33892256
Methyl L-argininate,5TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2797.1	Standard polar	33892256
Methyl L-argininate,5TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3260.8	Semi standard non polar	33892256
Methyl L-argininate,5TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2894.2	Standard non polar	33892256
Methyl L-argininate,5TBDMS,isomer #2	COC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.8	Standard polar	33892256
Methyl L-argininate,6TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3482.5	Semi standard non polar	33892256
Methyl L-argininate,6TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3236.1	Standard non polar	33892256
Methyl L-argininate,6TBDMS,isomer #1	COC(=O)C(CCCN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2818.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl L-argininate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9700000000-3a9dd2ee2d8d7d970d52	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyl L-argininate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 10V, Positive-QTOF	splash10-000i-1900000000-45bc17307272fc86536a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 20V, Positive-QTOF	splash10-022i-9400000000-de8dd60c1a256193e174	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 40V, Positive-QTOF	splash10-00di-9000000000-09942eb54275f4c22fe7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 10V, Negative-QTOF	splash10-000f-0900000000-7a8c160c7cbae4e50256	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 20V, Negative-QTOF	splash10-052f-9600000000-470a9e068c2b2af3935c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyl L-argininate 40V, Negative-QTOF	splash10-0006-9000000000-0321abd893047ab21051	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

479154

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

550788

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Methyl L-argininate (HMDB0254596)

MOL for HMDB0254596 (Methyl L-argininate)

3D MOL for HMDB0254596 (Methyl L-argininate)

3D SDF for HMDB0254596 (Methyl L-argininate)

3D-SDF for HMDB0254596 (Methyl L-argininate)

PDB for HMDB0254596 (Methyl L-argininate)

3D PDB for HMDB0254596 (Methyl L-argininate)

SMILES for HMDB0254596 (Methyl L-argininate)

INCHI for HMDB0254596 (Methyl L-argininate)

Structure for HMDB0254596 (Methyl L-argininate)

3D Structure for HMDB0254596 (Methyl L-argininate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra