Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:00:09 UTC

Update Date

2022-11-23 22:06:01 UTC

HMDB ID

HMDB0248577

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl arginate

Description

Ethyl arginate 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 a small amount of articles have been published on Ethyl arginate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl arginate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl arginate 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

HMDB0248577
     RDKit          3D
Arginine, ethyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2479    1.1621   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0914   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.0611   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0322   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -2.0094   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.0166    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.1860   -0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.1896   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.0520    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.1550    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.8767    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.4786    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.2950   -0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450    0.2256    1.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    2.0737   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    1.3170    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    1.1029   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -0.1121   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.9547   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.9816    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -3.0094    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -2.3700   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.2651   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.0743    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.0262    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.9101    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.1498    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.1174   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    1.1748   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.6385   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    0.9876    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.6896    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HMDB0248577
     RDKit          3D
Arginine, ethyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2479    1.1621   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0914   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.0611   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0322   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -2.0094   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.0166    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.1860   -0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.1896   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.0520    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.1550    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.8767    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.4786    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.2950   -0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450    0.2256    1.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    2.0737   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    1.3170    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    1.1029   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -0.1121   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.9547   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.9816    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -3.0094    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -2.3700   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.2651   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.0743    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.0262    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.9101    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.1498    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.1174   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    1.1748   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.6385   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    0.9876    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.6896    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264   4.771   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.597   2.461   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      18.933   4.771   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      17.599   2.461   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      10.931   6.311   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    6                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0248577
HETATM    1  C1  UNL     1      -5.248   1.162  -0.894  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.466  -0.091  -1.247  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.262  -0.061  -0.503  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.294  -1.032  -0.559  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.509  -2.009  -1.329  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.042  -1.017   0.204  1.00  0.00           C  
HETATM    7  N1  UNL     1      -0.233  -2.186  -0.077  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.168   0.190  -0.133  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.058   0.052   0.725  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.052   1.155   0.538  1.00  0.00           C  
HETATM   11  N2  UNL     1       3.168   0.877   1.430  1.00  0.00           N  
HETATM   12  C8  UNL     1       4.303   0.479   1.002  1.00  0.00           C  
HETATM   13  N3  UNL     1       4.504   0.295  -0.380  1.00  0.00           N  
HETATM   14  N4  UNL     1       5.345   0.226   1.915  1.00  0.00           N  
HETATM   15  H1  UNL     1      -4.752   2.074  -1.328  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.243   1.317   0.202  1.00  0.00           H  
HETATM   17  H3  UNL     1      -6.303   1.103  -1.216  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.258  -0.112  -2.334  1.00  0.00           H  
HETATM   19  H5  UNL     1      -5.104  -0.955  -0.966  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.186  -0.982   1.307  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.495  -3.009   0.489  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.213  -2.370  -1.104  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.026   0.265  -1.198  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.735   1.074   0.233  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.761   0.026   1.778  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.568  -0.910   0.497  1.00  0.00           H  
HETATM   27  H13 UNL     1       1.621   2.150   0.726  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.453   1.117  -0.502  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.502   1.175  -0.974  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.651  -0.638  -0.825  1.00  0.00           H  
HETATM   31  H17 UNL     1       6.018   0.988   2.151  1.00  0.00           H  
HETATM   32  H18 UNL     1       5.481  -0.690   2.372  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   20
CONECT    7   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   12
CONECT   12   13   14
CONECT   13   29   30
CONECT   14   31   32
END

HMDB0248577
     RDKit          3D
Arginine, ethyl ester
 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.2479    1.1621   -0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4664   -0.0914   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2621   -0.0611   -0.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -1.0322   -0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087   -2.0094   -1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -1.0166    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.1860   -0.0774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1677    0.1896   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582    0.0520    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517    1.1550    0.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677    0.8767    1.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.4786    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    0.2950   -0.3804 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3450    0.2256    1.9154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7519    2.0737   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2431    1.3170    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3031    1.1029   -1.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -0.1121   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042   -0.9547   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1864   -0.9816    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -3.0094    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2133   -2.3700   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.2651   -1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.0743    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    0.0262    1.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.9101    0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    2.1498    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    1.1174   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5016    1.1748   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509   -0.6385   -0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0181    0.9876    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4806   -0.6896    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl arginic acid	Generator
Ethyl 2-amino-5-carbamimidamidopentanoic acid	HMDB

Chemical Formula

C₈H₁₈N₄O₂

Average Molecular Weight

202.258

Monoisotopic Molecular Weight

202.142975836

IUPAC Name

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

Traditional Name

L-arginine ethyl ester

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(N)CCCN=C(N)N

InChI Identifier

InChI=1S/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)

InChI Key

AKGWUHIOEVNNPC-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
Carboxylic acid ester
Guanidine
Monocarboxylic acid or derivatives
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
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	-0.72	ALOGPS
logP	-1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	11.77	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	7	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	22.3 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]+	147.539	30932474
DeepCCS	[M-H]-	144.829	30932474
DeepCCS	[M-2H]-	180.905	30932474
DeepCCS	[M+Na]+	156.443	30932474
AllCCS	[M+H]+	147.2	32859911
AllCCS	[M+H-H2O]+	143.7	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.4	32859911
AllCCS	[M-H]-	147.4	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	150.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Arginine, ethyl ester	CCOC(=O)C(N)CCCN=C(N)N	2529.2	Standard polar	33892256
Arginine, ethyl ester	CCOC(=O)C(N)CCCN=C(N)N	1716.1	Standard non polar	33892256
Arginine, ethyl ester	CCOC(=O)C(N)CCCN=C(N)N	1953.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Arginine, ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	1883.8	Semi standard non polar	33892256
Arginine, ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	1754.2	Standard non polar	33892256
Arginine, ethyl ester,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C	3830.5	Standard polar	33892256
Arginine, ethyl ester,1TMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	1979.6	Semi standard non polar	33892256
Arginine, ethyl ester,1TMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	1798.0	Standard non polar	33892256
Arginine, ethyl ester,1TMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C	3963.8	Standard polar	33892256
Arginine, ethyl ester,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	2042.2	Semi standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	1828.9	Standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N[Si](C)(C)C	3625.2	Standard polar	33892256
Arginine, ethyl ester,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	2048.0	Semi standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	1885.3	Standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	3858.7	Standard polar	33892256
Arginine, ethyl ester,2TMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	2106.1	Semi standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	1812.7	Standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C	3690.3	Standard polar	33892256
Arginine, ethyl ester,2TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	2054.8	Semi standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	1968.2	Standard non polar	33892256
Arginine, ethyl ester,2TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C	3861.2	Standard polar	33892256
Arginine, ethyl ester,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2172.7	Semi standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1826.3	Standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3299.5	Standard polar	33892256
Arginine, ethyl ester,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2107.5	Semi standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1980.7	Standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3415.0	Standard polar	33892256
Arginine, ethyl ester,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2198.9	Semi standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1919.9	Standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3565.1	Standard polar	33892256
Arginine, ethyl ester,3TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2138.1	Semi standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2029.0	Standard non polar	33892256
Arginine, ethyl ester,3TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3321.5	Standard polar	33892256
Arginine, ethyl ester,4TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2172.4	Semi standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2023.5	Standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2813.7	Standard polar	33892256
Arginine, ethyl ester,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2341.8	Semi standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1923.8	Standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3108.7	Standard polar	33892256
Arginine, ethyl ester,4TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2301.0	Semi standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2064.2	Standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3386.2	Standard polar	33892256
Arginine, ethyl ester,4TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2182.2	Semi standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2199.9	Standard non polar	33892256
Arginine, ethyl ester,4TMS,isomer #4	CCOC(=O)C(N)CCCN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2966.1	Standard polar	33892256
Arginine, ethyl ester,5TMS,isomer #1	CCOC(=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	2212.8	Semi standard non polar	33892256
Arginine, ethyl ester,5TMS,isomer #1	CCOC(=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	2215.3	Standard non polar	33892256
Arginine, ethyl ester,5TMS,isomer #1	CCOC(=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	2440.7	Standard polar	33892256
Arginine, ethyl ester,5TMS,isomer #2	CCOC(=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	2396.8	Semi standard non polar	33892256
Arginine, ethyl ester,5TMS,isomer #2	CCOC(=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	2104.7	Standard non polar	33892256
Arginine, ethyl ester,5TMS,isomer #2	CCOC(=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	2689.9	Standard polar	33892256
Arginine, ethyl ester,6TMS,isomer #1	CCOC(=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	2494.5	Semi standard non polar	33892256
Arginine, ethyl ester,6TMS,isomer #1	CCOC(=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	2297.9	Standard non polar	33892256
Arginine, ethyl ester,6TMS,isomer #1	CCOC(=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	2352.3	Standard polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	2087.1	Semi standard non polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	1978.9	Standard non polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N)N[Si](C)(C)C(C)(C)C	3911.3	Standard polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	2200.0	Semi standard non polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	1980.4	Standard non polar	33892256
Arginine, ethyl ester,1TBDMS,isomer #2	CCOC(=O)C(N)CCCN=C(N)N[Si](C)(C)C(C)(C)C	3977.1	Standard polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2451.4	Semi standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2153.5	Standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3657.4	Standard polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2435.3	Semi standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2297.0	Standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.3	Standard polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2520.1	Semi standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2140.4	Standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #3	CCOC(=O)C(N)CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3543.4	Standard polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2439.5	Semi standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.6	Standard non polar	33892256
Arginine, ethyl ester,2TBDMS,isomer #4	CCOC(=O)C(N)CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3835.7	Standard polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #1	CCOC(=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	2794.4	Semi standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #1	CCOC(=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	2276.3	Standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #1	CCOC(=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	3237.9	Standard polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #2	CCOC(=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	2706.1	Semi standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #2	CCOC(=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	2489.2	Standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #2	CCOC(=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	3521.7	Standard polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #3	CCOC(=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	2810.8	Semi standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #3	CCOC(=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	2423.0	Standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #3	CCOC(=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	3637.0	Standard polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #4	CCOC(=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	2722.4	Semi standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #4	CCOC(=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	2504.3	Standard non polar	33892256
Arginine, ethyl ester,3TBDMS,isomer #4	CCOC(=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	3262.1	Standard polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #1	CCOC(=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	2960.4	Semi standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #1	CCOC(=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	2666.9	Standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #1	CCOC(=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	3009.0	Standard polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #2	CCOC(=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	3135.4	Semi standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #2	CCOC(=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	2576.6	Standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #2	CCOC(=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	3172.4	Standard polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #3	CCOC(=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	3084.3	Semi standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #3	CCOC(=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	2760.1	Standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #3	CCOC(=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	3530.1	Standard polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #4	CCOC(=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	2968.5	Semi standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #4	CCOC(=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	2818.1	Standard non polar	33892256
Arginine, ethyl ester,4TBDMS,isomer #4	CCOC(=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	3091.5	Standard polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #1	CCOC(=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	3206.2	Semi standard non polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #1	CCOC(=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	3006.9	Standard non polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #1	CCOC(=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	2850.0	Standard polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #2	CCOC(=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	3345.6	Semi standard non polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #2	CCOC(=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	2926.2	Standard non polar	33892256
Arginine, ethyl ester,5TBDMS,isomer #2	CCOC(=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	2997.8	Standard polar	33892256
Arginine, ethyl ester,6TBDMS,isomer #1	CCOC(=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	3559.3	Semi standard non polar	33892256
Arginine, ethyl ester,6TBDMS,isomer #1	CCOC(=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	3264.3	Standard non polar	33892256
Arginine, ethyl ester,6TBDMS,isomer #1	CCOC(=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	2876.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl arginate GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3900000000-1bf8cffa4fcab98ac928	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl arginate 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 - Ethyl arginate 10V, Positive-QTOF	splash10-0udi-0490000000-ef27a2dd8782eafef582	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl arginate 20V, Positive-QTOF	splash10-022l-8910000000-97c4ccd2fcb29252c07f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl arginate 40V, Positive-QTOF	splash10-00di-9100000000-ba917b16ea1d7091cb1c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl arginate 10V, Negative-QTOF	splash10-0pb9-2960000000-5dbc507f89b170b592e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl arginate 20V, Negative-QTOF	splash10-0a4l-4900000000-dec1659f3f7be7b12d88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl arginate 40V, Negative-QTOF	splash10-052f-9300000000-a0a59b43cf435fb5f4d9	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

3839984

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4650467

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 Ethyl arginate (HMDB0248577)

MOL for HMDB0248577 (Ethyl arginate)

3D MOL for HMDB0248577 (Ethyl arginate)

3D SDF for HMDB0248577 (Ethyl arginate)

3D-SDF for HMDB0248577 (Ethyl arginate)

PDB for HMDB0248577 (Ethyl arginate)

3D PDB for HMDB0248577 (Ethyl arginate)

SMILES for HMDB0248577 (Ethyl arginate)

INCHI for HMDB0248577 (Ethyl arginate)

Structure for HMDB0248577 (Ethyl arginate)

3D Structure for HMDB0248577 (Ethyl arginate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra