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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:16 UTC

Update Date

2021-09-14 15:36:50 UTC

HMDB ID

HMDB0028730

Secondary Accession Numbers

HMDB28730

Metabolite Identification

Common Name

Asparaginylglutamic acid

Description

Asparaginylglutamic acid, also known as NE or L-asn-L-glu, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Asparaginylglutamic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make asparaginylglutamic acid a potential biomarker for the consumption of these foods. Asparaginylglutamic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Asparaginylglutamic acid.

Structure

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

HMDB0028730
     RDKit          3D
Asparaginylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6256   -0.0065   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6186    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -1.0390    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.7659   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.3882   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3177    0.3045    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3731   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    0.4253   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.3026    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2908   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1283   -1.0091   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.2033   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.3234   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -0.0165   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.2006    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    1.4542   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.9314    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    2.0111   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.0148   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.4538   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.7088   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.7808   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.3548   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0058    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -0.6382    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.2577    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.3370   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1591    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.8482   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.1208   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -2.2576   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    1.1418    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.2485   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END


  Mrv1652304062013262D          

 18 17  0  0  0  0            999 V2000
 2501.6157 2501.5176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2501.6157 2500.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3389 2500.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0514 2500.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3389 2499.4676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.6241 2499.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9094 2499.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1946 2499.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9094 2500.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0514 2499.0539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2500.9012 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1864 2501.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4718 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.7570 2501.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4718 2502.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3307 2501.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0452 2501.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.3307 2502.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028730

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

> <INCHI_KEY>
IIFDPDVJAHQFSR-WHFBIAKZSA-N

> <FORMULA>
C9H15N3O6

> <MOLECULAR_WEIGHT>
261.234

> <EXACT_MASS>
261.096085215

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.96129074067239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-3.64

> <JCHEM_LOGP>
-5.475848264591323

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.876844264931204

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1149737360327894

> <JCHEM_PKA_STRONGEST_BASIC>
7.346845412734649

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
56.44270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028730
     RDKit          3D
Asparaginylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6256   -0.0065   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6186    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -1.0390    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.7659   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.3882   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3177    0.3045    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3731   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    0.4253   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.3026    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2908   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1283   -1.0091   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.2033   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.3234   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -0.0165   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.2006    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    1.4542   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.9314    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    2.0111   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.0148   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.4538   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.7088   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.7808   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.3548   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0058    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -0.6382    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.2577    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.3370   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1591    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.8482   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.1208   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -2.2576   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    1.1418    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.2485   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    4669.6834669.499   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4669.6834667.959   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4671.0334667.213   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4672.3634667.982   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4671.0334665.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4669.6984664.901   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4668.3644665.673   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4667.0304664.901   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4668.3644667.213   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4672.3634664.901   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    4668.3494670.268   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4667.0154669.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    4665.6814670.268   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4664.3464669.499   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4665.6814671.809   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    4671.0174670.268   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    4672.3514669.499   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0    4671.0174671.809   0.000  0.00  0.00           O+0
CONECT    1    2   11   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    1   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0028730
HETATM    1  N1  UNL     1       5.626  -0.006  -0.616  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.571  -0.619   0.086  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.805  -1.039   1.259  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.218  -0.766  -0.536  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.388   0.388  -0.021  1.00  0.00           C  
HETATM    6  N2  UNL     1       2.318   0.304   1.420  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.034   0.373  -0.637  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.931   0.425  -1.895  1.00  0.00           O  
HETATM    9  N3  UNL     1      -0.149   0.303   0.123  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.473   0.291  -0.541  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.128  -1.009  -0.236  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.478  -1.203  -0.795  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.545  -0.323  -0.300  1.00  0.00           C  
HETATM   14  O3  UNL     1      -5.479  -0.017  -1.089  1.00  0.00           O  
HETATM   15  O4  UNL     1      -4.608   0.201   0.987  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.245   1.454  -0.098  1.00  0.00           C  
HETATM   17  O5  UNL     1      -1.991   1.931   1.056  1.00  0.00           O  
HETATM   18  O6  UNL     1      -3.216   2.011  -0.929  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.626   0.015  -1.678  1.00  0.00           H  
HETATM   20  H2  UNL     1       6.452   0.454  -0.171  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.755  -1.709  -0.128  1.00  0.00           H  
HETATM   22  H4  UNL     1       3.284  -0.781  -1.628  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.908   1.355  -0.282  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.663   1.006   1.830  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.017  -0.638   1.735  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.137   0.258   1.157  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.273   0.337  -1.654  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.108  -1.159   0.876  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.476  -1.848  -0.637  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.404  -1.121  -1.915  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.848  -2.258  -0.619  1.00  0.00           H  
HETATM   32  H14 UNL     1      -4.997   1.142   1.115  1.00  0.00           H  
HETATM   33  H15 UNL     1      -3.038   2.249  -1.897  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3    3    4
CONECT    4    5   21   22
CONECT    5    6    7   23
CONECT    6   24   25
CONECT    7    8    8    9
CONECT    9   10   26
CONECT   10   11   16   27
CONECT   11   12   28   29
CONECT   12   13   30   31
CONECT   13   14   14   15
CONECT   15   32
CONECT   16   17   17   18
CONECT   18   33
END

HMDB0028730
     RDKit          3D
Asparaginylglutamic acid
 33 32  0  0  0  0  0  0  0  0999 V2000
    5.6256   -0.0065   -0.6162 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5705   -0.6186    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8051   -1.0390    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180   -0.7659   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882    0.3882   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3177    0.3045    1.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337    0.3731   -0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310    0.4253   -1.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    0.3026    0.1231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    0.2908   -0.5406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1283   -1.0091   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -1.2033   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453   -0.3234   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4794   -0.0165   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.2006    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    1.4542   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914    1.9314    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    2.0111   -0.9289 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    0.0148   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524    0.4538   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547   -1.7088   -0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -0.7808   -1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079    1.3548   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0058    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171   -0.6382    1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    0.2577    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    0.3370   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.1591    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757   -1.8482   -0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.1208   -1.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -2.2576   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    1.1418    1.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    2.2485   -1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  1
  6 24  1  0
  6 25  1  0
  9 26  1  0
 10 27  1  6
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 15 32  1  0
 18 33  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Asn-L-glu	ChEBI
NE	ChEBI
Asparaginylglutamate	Generator
Asn-glu	HMDB
Asparagine glutamate dipeptide	HMDB
Asparagine glutamic acid dipeptide	HMDB
Asparagine-glutamate dipeptide	HMDB
Asparagine-glutamic acid dipeptide	HMDB
Asparaginyl-glutamate	HMDB
Asparaginyl-glutamic acid	HMDB
L-Asparaginyl-L-glutamate	HMDB
L-Asparaginyl-L-glutamic acid	HMDB
N-Asparaginylglutamate	HMDB
N-Asparaginylglutamic acid	HMDB
N-e Dipeptide	HMDB
N-L-Asparaginyl-L-glutamate	HMDB
N-L-Asparaginyl-L-glutamic acid	HMDB
NE dipeptide	HMDB
Asparaginylglutamic acid	ChEBI

Chemical Formula

C₉H₁₅N₃O₆

Average Molecular Weight

261.234

Monoisotopic Molecular Weight

261.096085215

IUPAC Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]pentanedioic acid

CAS Registry Number

20917-58-2

SMILES

N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1

InChI Key

IIFDPDVJAHQFSR-WHFBIAKZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Fatty acyl
Fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:73824 )

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	-5.48	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	7.35	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	56.44 m³·mol⁻¹	ChemAxon
Polarizability	23.96 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]+	159.282	30932474
DeepCCS	[M-H]-	156.924	30932474
DeepCCS	[M-2H]-	189.81	30932474
DeepCCS	[M+Na]+	165.375	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylglutamic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3355.5	Standard polar	33892256
Asparaginylglutamic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2150.0	Standard non polar	33892256
Asparaginylglutamic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2751.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylglutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2433.3	Semi standard non polar	33892256
Asparaginylglutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O	2416.4	Semi standard non polar	33892256
Asparaginylglutamic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2462.8	Semi standard non polar	33892256
Asparaginylglutamic acid,1TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2499.6	Semi standard non polar	33892256
Asparaginylglutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CCC(=O)O)C(=O)O	2435.1	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C	2424.8	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2492.1	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2628.8	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2490.5	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2490.7	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2497.7	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2441.2	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2475.5	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2476.7	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2449.2	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2547.2	Semi standard non polar	33892256
Asparaginylglutamic acid,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2590.0	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2512.5	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.8	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2604.7	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2500.8	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2502.5	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2424.5	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2598.4	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2506.9	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2481.8	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2487.2	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2647.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2591.4	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2661.2	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2641.3	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2540.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2593.4	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2615.8	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #17	C[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2529.2	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2595.0	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #18	C[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2558.6	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2498.8	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.2	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2441.5	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2374.8	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2545.1	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2574.3	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2624.2	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2545.4	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2493.4	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2471.6	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2597.4	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2546.6	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2464.3	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2531.7	Standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2553.3	Semi standard non polar	33892256
Asparaginylglutamic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2541.6	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2565.0	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2561.7	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2580.2	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2610.0	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2635.5	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2609.6	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2666.7	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2642.7	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2545.5	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2578.8	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2645.9	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2544.9	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.9	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2575.9	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2779.9	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2714.7	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2637.9	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #17	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2661.3	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2645.2	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2684.0	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2626.4	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2533.2	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2484.8	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2462.6	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2599.6	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2551.1	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2458.7	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2516.1	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2627.4	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2636.1	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2663.6	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2670.5	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2523.0	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2606.9	Standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2636.6	Semi standard non polar	33892256
Asparaginylglutamic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.9	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2616.7	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2634.9	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2632.3	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2663.1	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2663.1	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2679.2	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2781.2	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #12	C[Si](C)(C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2772.0	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2621.3	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2670.0	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2507.5	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2599.4	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2657.6	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2581.6	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2584.4	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2614.6	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2779.0	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2743.5	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2625.2	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #7	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2685.9	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2642.2	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2704.6	Standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2774.7	Semi standard non polar	33892256
Asparaginylglutamic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2719.9	Standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2748.0	Semi standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2750.5	Standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2622.1	Semi standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2689.5	Standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2655.6	Semi standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.1	Standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2790.2	Semi standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2798.6	Standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2797.6	Semi standard non polar	33892256
Asparaginylglutamic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2776.2	Standard non polar	33892256
Asparaginylglutamic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2833.7	Semi standard non polar	33892256
Asparaginylglutamic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2804.6	Standard non polar	33892256
Asparaginylglutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2692.5	Semi standard non polar	33892256
Asparaginylglutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(N)=O	2679.9	Semi standard non polar	33892256
Asparaginylglutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2706.1	Semi standard non polar	33892256
Asparaginylglutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2760.0	Semi standard non polar	33892256
Asparaginylglutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CCC(=O)O)C(=O)O	2705.6	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2910.3	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2963.7	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3048.2	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2966.3	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2955.3	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2967.2	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2933.3	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2932.3	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2954.0	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2931.5	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2997.7	Semi standard non polar	33892256
Asparaginylglutamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3050.8	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3169.5	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2976.0	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3275.2	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3007.1	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3187.3	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2952.7	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.2	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3162.2	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2984.3	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	3289.7	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	3087.7	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3326.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3094.9	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3217.0	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3013.9	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3278.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3016.9	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3238.0	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3036.4	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3156.3	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3001.1	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	3141.1	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2939.7	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3200.6	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3057.4	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3310.7	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3055.1	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3203.7	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2985.1	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3264.9	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3064.2	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3177.2	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3015.5	Standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3198.6	Semi standard non polar	33892256
Asparaginylglutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3012.4	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3417.2	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3186.3	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.4	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3233.5	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3488.0	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3227.0	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3547.4	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3239.4	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.8	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3172.2	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.4	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3199.5	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3446.2	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3214.5	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3612.3	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3313.3	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3493.8	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3248.3	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3536.3	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3253.1	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3513.1	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3200.4	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.3	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3152.2	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3445.6	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3211.6	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3363.5	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3174.6	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3507.1	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3265.9	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3569.8	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3274.9	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3413.1	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3193.3	Standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3529.1	Semi standard non polar	33892256
Asparaginylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3222.1	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3681.8	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3397.4	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3680.2	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3406.7	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[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	3747.7	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[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	3417.4	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)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)[C@@H](CCC(=O)O)C(=O)O	3821.9	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CC(=O)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)[C@@H](CCC(=O)O)C(=O)O	3487.4	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3761.6	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3408.2	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3576.0	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3347.3	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.6	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3383.4	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3669.9	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3395.9	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)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)C(=O)O	3855.5	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CC(=O)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)C(=O)O	3484.3	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3701.4	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3420.3	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3758.3	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3430.8	Standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)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	3829.9	Semi standard non polar	33892256
Asparaginylglutamic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)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	3460.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylglutamic acid 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 - Asparaginylglutamic acid 10V, Positive-QTOF	splash10-002g-1290000000-fea24832a48a6473247e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 20V, Positive-QTOF	splash10-00ds-8960000000-d54f74237ca9b3486883	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 40V, Positive-QTOF	splash10-00du-9200000000-dea9775099379f09b9de	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 10V, Negative-QTOF	splash10-03dl-0190000000-630e9e6d650f7cba5e8e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 20V, Negative-QTOF	splash10-0007-4960000000-091567e4139f2b78673a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 40V, Negative-QTOF	splash10-0006-9600000000-de8428dd953044c6a54c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 10V, Positive-QTOF	splash10-01ot-0590000000-4127084e24e8841caf55	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 20V, Positive-QTOF	splash10-0002-3930000000-6dbb0d5ceb1d36b10173	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 40V, Positive-QTOF	splash10-03xr-9500000000-436e7e1a9204725d2d0a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 10V, Negative-QTOF	splash10-03dl-0290000000-ce936a4bac58d55d9be2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 20V, Negative-QTOF	splash10-0ufs-0900000000-3306cdf682ebc655a42a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylglutamic acid 40V, Negative-QTOF	splash10-0udl-5900000000-74f733f9487055b05e80	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111787

KNApSAcK ID

Not Available

Chemspider ID

5382948

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7019991

PDB ID

Not Available

ChEBI ID

73824

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

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Showing metabocard for Asparaginylglutamic acid (HMDB0028730)

MOL for HMDB0028730 (Asparaginylglutamic acid)

3D MOL for HMDB0028730 (Asparaginylglutamic acid)

3D SDF for HMDB0028730 (Asparaginylglutamic acid)

3D-SDF for HMDB0028730 (Asparaginylglutamic acid)

PDB for HMDB0028730 (Asparaginylglutamic acid)

3D PDB for HMDB0028730 (Asparaginylglutamic acid)

SMILES for HMDB0028730 (Asparaginylglutamic acid)

INCHI for HMDB0028730 (Asparaginylglutamic acid)

Structure for HMDB0028730 (Asparaginylglutamic acid)

3D Structure for HMDB0028730 (Asparaginylglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra