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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:43:58 UTC

Update Date

2021-09-26 23:04:25 UTC

HMDB ID

HMDB0252056

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl N2-acetyl-L-argininate

Description

Ethyl N2-acetyl-L-argininate belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a small amount of articles have been published on Ethyl N2-acetyl-L-argininate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl n2-acetyl-l-argininate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl N2-acetyl-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

HMDB0252056
     RDKit          3D
Ethyl N2-acetyl-L-argininate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1394    3.3812    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    2.8411   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.8969   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.7535    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.4918    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.2001   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.4337   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.6842   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.0311   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.4054   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.0764    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.6950   -0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.5323    1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -1.3296    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -2.6314   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.7805    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.8733   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    3.2498    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.7544    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    4.4347    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    2.4055   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    3.6602   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.5497   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.7046    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.3063   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.0380   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.4806   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.7997   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.8215   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.6599   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.3566   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0331    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    1.4312    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.1806    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -3.5037    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -4.6622    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -4.0474    1.2725 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END


  Mrv1652309112111442D          

 17 16  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252056

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCCN=C(N)N)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8H,3-6H2,1-2H3,(H,14,15)(H4,11,12,13)

> <INCHI_KEY>
VAPHLLYHDMUQSW-UHFFFAOYSA-N

> <FORMULA>
C10H20N4O3

> <MOLECULAR_WEIGHT>
244.295

> <EXACT_MASS>
244.15354052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.27272856180051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 5-[(diaminomethylidene)amino]-2-acetamidopentanoate

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-1.3751789006757476

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.661538356664629

> <JCHEM_PKA_STRONGEST_BASIC>
11.342110657218072

> <JCHEM_POLAR_SURFACE_AREA>
119.79999999999998

> <JCHEM_REFRACTIVITY>
62.5918

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 5-[(diaminomethylidene)amino]-2-acetamidopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252056
     RDKit          3D
Ethyl N2-acetyl-L-argininate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1394    3.3812    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    2.8411   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.8969   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.7535    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.4918    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.2001   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.4337   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.6842   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.0311   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.4054   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.0764    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.6950   -0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.5323    1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -1.3296    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -2.6314   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.7805    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.8733   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    3.2498    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.7544    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    4.4347    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    2.4055   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    3.6602   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.5497   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.7046    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.3063   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.0380   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.4806   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.7997   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.8215   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.6599   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.3566   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0331    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    1.4312    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.1806    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -3.5037    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -4.6622    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -4.0474    1.2725 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  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
HETATM   15  C   UNK     0       9.597   7.081   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.597   8.621   0.000  0.00  0.00           C+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   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0252056
HETATM    1  C1  UNL     1      -3.139   3.381   1.188  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.618   2.841  -0.128  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.684   1.897  -0.610  1.00  0.00           O  
HETATM    4  C3  UNL     1      -2.332   0.754   0.048  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.852   0.492   1.155  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.350  -0.200  -0.501  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.015   0.434  -0.689  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.901  -0.684  -1.259  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.278  -0.031  -1.445  1.00  0.00           C  
HETATM   10  N1  UNL     1       2.681   0.405  -0.135  1.00  0.00           N  
HETATM   11  C8  UNL     1       3.873   0.076   0.294  1.00  0.00           C  
HETATM   12  N2  UNL     1       4.753  -0.695  -0.513  1.00  0.00           N  
HETATM   13  N3  UNL     1       4.210   0.532   1.582  1.00  0.00           N  
HETATM   14  N4  UNL     1      -1.150  -1.330   0.384  1.00  0.00           N  
HETATM   15  C9  UNL     1      -1.372  -2.631  -0.103  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.164  -3.781   0.812  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.738  -2.873  -1.275  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.048   3.250   1.282  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.590   2.754   2.000  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.461   4.435   1.280  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.632   2.405  -0.057  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.672   3.660  -0.901  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.677  -0.550  -1.520  1.00  0.00           H  
HETATM   24  H7  UNL     1       0.424   0.705   0.307  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.013   1.306  -1.336  1.00  0.00           H  
HETATM   26  H9  UNL     1       0.530  -1.038  -2.225  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.053  -1.481  -0.504  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.156   0.800  -2.160  1.00  0.00           H  
HETATM   29  H12 UNL     1       2.929  -0.821  -1.850  1.00  0.00           H  
HETATM   30  H13 UNL     1       4.464  -1.660  -0.768  1.00  0.00           H  
HETATM   31  H14 UNL     1       5.672  -0.357  -0.868  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.970  -0.033   2.406  1.00  0.00           H  
HETATM   33  H16 UNL     1       4.696   1.431   1.696  1.00  0.00           H  
HETATM   34  H17 UNL     1      -0.850  -1.181   1.355  1.00  0.00           H  
HETATM   35  H18 UNL     1      -0.398  -3.504   1.540  1.00  0.00           H  
HETATM   36  H19 UNL     1      -0.753  -4.662   0.246  1.00  0.00           H  
HETATM   37  H20 UNL     1      -2.139  -4.047   1.272  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3   21   22
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   14   23
CONECT    7    8   24   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11
CONECT   11   12   13
CONECT   12   30   31
CONECT   13   32   33
CONECT   14   15   34
CONECT   15   16   17   17
CONECT   16   35   36   37
END

HMDB0252056
     RDKit          3D
Ethyl N2-acetyl-L-argininate
 37 36  0  0  0  0  0  0  0  0999 V2000
   -3.1394    3.3812    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    2.8411   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6841    1.8969   -0.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322    0.7535    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.4918    1.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3503   -0.2001   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.4337   -0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9011   -0.6842   -1.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780   -0.0311   -1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811    0.4054   -0.1352 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727    0.0764    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.6950   -0.5130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2098    0.5323    1.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -1.3296    0.3839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   -2.6314   -0.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -3.7805    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -2.8733   -1.2748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    3.2498    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5898    2.7544    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    4.4347    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    2.4055   -0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6723    3.6602   -0.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -0.5497   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.7046    0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.3063   -1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.0380   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -1.4806   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.7997   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.8215   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.6599   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723   -0.3566   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9701   -0.0331    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958    1.4312    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.1806    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981   -3.5037    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -4.6622    0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1395   -4.0474    1.2725 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
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  2 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ethyl N2-acetyl-L-argininic acid	Generator
N-(5-Carbamimidamido-1-ethoxy-1-oxopentan-2-yl)ethanimidate	HMDB

Chemical Formula

C₁₀H₂₀N₄O₃

Average Molecular Weight

244.295

Monoisotopic Molecular Weight

244.15354052

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8H,3-6H2,1-2H3,(H,14,15)(H4,11,12,13)

InChI Key

VAPHLLYHDMUQSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Fatty acid ester
Fatty acyl
Acetamide
Secondary carboxylic acid amide
Guanidine
Carboxylic acid ester
Carboxamide group
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	-0.49	ALOGPS
logP	-1.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	11.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	119.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.59 m³·mol⁻¹	ChemAxon
Polarizability	26.27 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]+	157.509	30932474
DeepCCS	[M-H]-	155.151	30932474
DeepCCS	[M-2H]-	189.482	30932474
DeepCCS	[M+Na]+	165.359	30932474
AllCCS	[M+H]+	158.2	32859911
AllCCS	[M+H-H2O]+	154.9	32859911
AllCCS	[M+NH4]+	161.2	32859911
AllCCS	[M+Na]+	162.1	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	158.1	32859911
AllCCS	[M+HCOO]-	159.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.7456 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.2 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	457.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	224.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	67.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	159.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	46.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	281.1 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	257.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	739.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	616.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	66.7 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	756.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	191.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	636.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	522.6 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	295.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl N2-acetyl-L-argininate	CCOC(=O)C(CCCN=C(N)N)NC(C)=O	2768.8	Standard polar	33892256
Ethyl N2-acetyl-L-argininate	CCOC(=O)C(CCCN=C(N)N)NC(C)=O	1946.2	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate	CCOC(=O)C(CCCN=C(N)N)NC(C)=O	2238.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethyl N2-acetyl-L-argininate,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(C)=O	2219.8	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(C)=O	1960.0	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)NC(C)=O	4201.7	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,1TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C	2072.5	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C	1925.5	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C	4308.0	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(C)=O	2344.2	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(C)=O	1943.7	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)NC(C)=O	3888.2	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	2297.3	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	2098.1	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	3944.5	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2212.5	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	1980.0	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3998.0	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	2380.0	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	2125.8	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)NC(C)=O	3312.4	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2333.9	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	1949.0	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3511.4	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2272.6	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2121.3	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3749.9	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,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)NC(C)=O	2406.7	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,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)NC(C)=O	2312.3	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,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)NC(C)=O	2836.4	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2351.9	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	2136.6	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N(C(C)=O)[Si](C)(C)C	3002.8	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C	2422.4	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C	2339.1	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C	2605.3	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(C)=O	2445.5	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(C)=O	2131.7	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)NC(C)=O	4160.4	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C(C)(C)C	2260.7	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C(C)(C)C	2141.4	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,1TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N)N(C(C)=O)[Si](C)(C)C(C)(C)C	4303.3	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(C)=O	2790.6	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(C)=O	2254.2	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #1	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)NC(C)=O	3655.9	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(C)=O	2686.2	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(C)=O	2445.9	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC(C)=O	3890.6	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2613.4	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2328.5	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,2TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3968.0	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,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)NC(C)=O	2979.3	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,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)NC(C)=O	2615.4	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,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)NC(C)=O	3282.6	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2943.9	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2432.0	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #2	CCOC(=O)C(CCCN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3440.6	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2881.8	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	2634.8	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,3TBDMS,isomer #3	CCOC(=O)C(CCCN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C(C)=O)[Si](C)(C)C(C)(C)C	3809.2	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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)NC(C)=O	3205.9	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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)NC(C)=O	2938.2	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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)NC(C)=O	3047.0	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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(C(C)=O)[Si](C)(C)C(C)(C)C	3145.8	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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(C(C)=O)[Si](C)(C)C(C)(C)C	2804.0	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,4TBDMS,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(C(C)=O)[Si](C)(C)C(C)(C)C	3200.4	Standard polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C(C)(C)C	3384.1	Semi standard non polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C(C)(C)C	3144.3	Standard non polar	33892256
Ethyl N2-acetyl-L-argininate,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(C(C)=O)[Si](C)(C)C(C)(C)C	2999.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl N2-acetyl-L-argininate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-5900000000-2f9c1c8f12c30cc70041	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl N2-acetyl-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 - Ethyl N2-acetyl-L-argininate 10V, Positive-QTOF	splash10-0002-0290000000-e0d6d68758c05f9bcb1d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N2-acetyl-L-argininate 20V, Positive-QTOF	splash10-0f6t-0930000000-4b7a410d73384b60ee00	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N2-acetyl-L-argininate 40V, Positive-QTOF	splash10-03di-9700000000-eb6f6273d35963bda81c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N2-acetyl-L-argininate 10V, Negative-QTOF	splash10-0006-1290000000-145df59353dd8f5b71dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N2-acetyl-L-argininate 20V, Negative-QTOF	splash10-000b-1900000000-18c82395d1d993354220	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl N2-acetyl-L-argininate 40V, Negative-QTOF	splash10-052f-9300000000-cc875d2e071f1984802e	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	¹H NMR Spectrum (1D, 300 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	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	¹H NMR Spectrum (1D, 500 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, 600 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, 700 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	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	¹³C NMR Spectrum (1D, 900 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

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

82891

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91795

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 N2-acetyl-L-argininate (HMDB0252056)

MOL for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

3D MOL for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

3D SDF for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

3D-SDF for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

PDB for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

3D PDB for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

SMILES for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

INCHI for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

Structure for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

3D Structure for HMDB0252056 (Ethyl N2-acetyl-L-argininate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra