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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:15 UTC

Update Date

2021-09-14 15:36:50 UTC

HMDB ID

HMDB0028727

Secondary Accession Numbers

HMDB28727

Metabolite Identification

Common Name

Asparaginylaspartic acid

Description

Asparaginylaspartic acid, also known as N-D or L-asn-L-asp, 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. Asparaginylaspartic 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 asparaginylaspartic acid a potential biomarker for the consumption of these foods. Asparaginylaspartic 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 a significant number of articles have been published on Asparaginylaspartic acid.

Structure

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

HMDB0028727
     RDKit          3D
Asparaginylaspartic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8221   -0.4943   -2.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5567   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3181   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.2740   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.1592    0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9222   -1.1529    1.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.7664    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.9328    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.0160    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5700    0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3747   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.0381   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    0.9624   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.9548   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.6315    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.2432    2.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.1150    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.1422   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.1701   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.0419    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.3478   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.8025    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.7621    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -1.5833    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.9317    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.5654    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.4475   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.3712   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.5811   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    2.1104    1.7472 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  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  6
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  1  0
M  END


  Mrv1652304062013252D          

 17 16  0  0  0  0            999 V2000
 2498.1130 2497.1292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.1130 2497.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2498.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8250 2499.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2498.1130 2499.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2499.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6544 2499.6186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3989 2498.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5387 2499.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2497.3970 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6831 2497.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.9692 2496.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.6831 2497.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2496.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.5408 2497.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2498.8269 2495.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  6  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
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028727

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1

> <INCHI_KEY>
HZYFHQOWCFUSOV-IMJSIDKUSA-N

> <FORMULA>
C8H13N3O6

> <MOLECULAR_WEIGHT>
247.207

> <EXACT_MASS>
247.080435151

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.79314071969071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-5.545176376002391

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.048606540675701

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1723368080820724

> <JCHEM_PKA_STRONGEST_BASIC>
7.348896774190998

> <JCHEM_POLAR_SURFACE_AREA>
172.80999999999997

> <JCHEM_REFRACTIVITY>
51.68770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0028727
     RDKit          3D
Asparaginylaspartic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8221   -0.4943   -2.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5567   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3181   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.2740   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.1592    0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9222   -1.1529    1.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.7664    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.9328    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.0160    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5700    0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3747   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.0381   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    0.9624   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.9548   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.6315    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.2432    2.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.1150    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.1422   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.1701   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.0419    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.3478   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.8025    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.7621    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -1.5833    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.9317    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.5654    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.4475   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.3712   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.5811   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    2.1104    1.7472 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  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  6
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  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    4663.1444661.308   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4663.1444662.846   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4664.4734663.614   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4665.8064662.846   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4664.4734665.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4663.1444665.924   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    4661.8114665.153   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    4660.4224665.955   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0    4661.8114663.614   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0    4665.8064665.924   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0    4661.8084660.536   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    4660.4754661.308   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    4659.1434660.536   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    4660.4754662.846   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    4664.4774660.536   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0    4665.8094661.308   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0    4664.4774658.997   0.000  0.00  0.00           O+0
CONECT    1    2   11   15                                                  
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   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    1   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028727
HETATM    1  N1  UNL     1       3.822  -0.494  -2.323  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.864  -0.557  -1.253  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.900  -1.318  -1.423  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.112   0.274  -0.074  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.085   0.159   0.999  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.922  -1.153   1.547  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.783   0.766   0.614  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.738   1.933   0.099  1.00  0.00           O  
HETATM    9  N3  UNL     1      -0.397   0.016   0.834  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.722   0.570   0.470  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.312  -0.375  -0.516  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.627  -0.038  -1.043  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.315   0.962  -0.792  1.00  0.00           O  
HETATM   14  O4  UNL     1      -4.191  -0.955  -1.947  1.00  0.00           O  
HETATM   15  C8  UNL     1      -2.520   0.632   1.721  1.00  0.00           C  
HETATM   16  O5  UNL     1      -2.050   0.243   2.826  1.00  0.00           O  
HETATM   17  O6  UNL     1      -3.814   1.115   1.745  1.00  0.00           O  
HETATM   18  H1  UNL     1       4.632  -1.142  -2.267  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.681   0.170  -3.089  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.102   0.042   0.378  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.137   1.348  -0.391  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.455   0.802   1.854  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.481  -1.762   0.826  1.00  0.00           H  
HETATM   24  H7  UNL     1       2.821  -1.583   1.819  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.337  -0.932   1.253  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.626   1.565   0.036  1.00  0.00           H  
HETATM   27  H10 UNL     1      -1.609  -0.447  -1.376  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.386  -1.371  -0.027  1.00  0.00           H  
HETATM   29  H12 UNL     1      -4.583  -0.581  -2.798  1.00  0.00           H  
HETATM   30  H13 UNL     1      -4.045   2.110   1.747  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3    4
CONECT    4    5   20   21
CONECT    5    6    7   22
CONECT    6   23   24
CONECT    7    8    8    9
CONECT    9   10   25
CONECT   10   11   15   26
CONECT   11   12   27   28
CONECT   12   13   13   14
CONECT   14   29
CONECT   15   16   16   17
CONECT   17   30
END

HMDB0028727
     RDKit          3D
Asparaginylaspartic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8221   -0.4943   -2.3227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644   -0.5567   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -1.3181   -1.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    0.2740   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852    0.1592    0.9991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9222   -1.1529    1.5472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.7664    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.9328    0.0994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969    0.0160    0.8336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217    0.5700    0.4696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3121   -0.3747   -0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.0381   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3154    0.9624   -0.7923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1913   -0.9548   -1.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    0.6315    1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498    0.2432    2.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8137    1.1150    1.7452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.1422   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    0.1701   -3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022    0.0419    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.3478   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4547    0.8025    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.7621    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205   -1.5833    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.9317    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263    1.5654    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093   -0.4475   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -1.3712   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.5811   -2.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447    2.1104    1.7472 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  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  1
  6 23  1  0
  6 24  1  0
  9 25  1  0
 10 26  1  6
 11 27  1  0
 11 28  1  0
 14 29  1  0
 17 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Asn-L-asp	ChEBI
N-D	ChEBI
ND	ChEBI
Asparaginylaspartate	Generator
L-Asparaginyl-L-aspartate	HMDB
Asn-asp	HMDB
Asparagine aspartate dipeptide	HMDB
Asparagine aspartic acid dipeptide	HMDB
Asparagine-aspartate dipeptide	HMDB
Asparagine-aspartic acid dipeptide	HMDB
Asparaginyl-aspartate	HMDB
Asparaginyl-aspartic acid	HMDB
L-Asparaginyl-L-aspartic acid	HMDB
N-Asparaginylaspartate	HMDB
N-Asparaginylaspartic acid	HMDB
N-D Dipeptide	HMDB
N-L-Asparaginyl-L-aspartate	HMDB
N-L-Asparaginyl-L-aspartic acid	HMDB
ND Dipeptide	HMDB

Chemical Formula

C₈H₁₃N₃O₆

Average Molecular Weight

247.207

Monoisotopic Molecular Weight

247.080435151

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61365-15-9

SMILES

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

InChI Identifier

InChI=1S/C8H13N3O6/c9-3(1-5(10)12)7(15)11-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)/t3-,4-/m0/s1

InChI Key

HZYFHQOWCFUSOV-IMJSIDKUSA-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
Aspartic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Acyl-l-homoserine
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid
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:73419 )

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	-5.73	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	6.99 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.5	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.17	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	7	ChemAxon
Refractivity	51.69 m³·mol⁻¹	ChemAxon
Polarizability	21.79 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]+	156.043	30932474
DeepCCS	[M-H]-	153.679	30932474
DeepCCS	[M-2H]-	186.609	30932474
DeepCCS	[M+Na]+	162.13	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylaspartic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	3205.6	Standard polar	33892256
Asparaginylaspartic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2081.3	Standard non polar	33892256
Asparaginylaspartic acid	N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(O)=O)C(O)=O	2693.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Asparaginylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2339.9	Semi standard non polar	33892256
Asparaginylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O	2292.6	Semi standard non polar	33892256
Asparaginylaspartic acid,1TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2339.8	Semi standard non polar	33892256
Asparaginylaspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2360.6	Semi standard non polar	33892256
Asparaginylaspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC(=O)O)C(=O)O	2327.1	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C	2323.8	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #10	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2380.7	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #11	C[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2501.9	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2381.4	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #2	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2383.2	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2391.1	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2347.5	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #5	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2358.9	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2355.0	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2343.3	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O	2412.0	Semi standard non polar	33892256
Asparaginylaspartic acid,2TMS,isomer #9	C[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2457.4	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2410.6	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #1	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2322.8	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2482.7	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C	2423.5	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2400.5	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2346.4	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2471.5	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2430.6	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2367.6	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2411.6	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2524.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2497.4	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2533.9	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #15	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2550.5	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2429.4	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #16	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C	2502.2	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2513.8	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2446.0	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2490.0	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2475.5	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2394.7	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2379.7	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2345.6	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C	2302.3	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2436.8	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O	2485.1	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2502.4	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2457.4	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2393.6	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #6	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2389.5	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2490.7	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2460.2	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2367.4	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2451.0	Standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2429.8	Semi standard non polar	33892256
Asparaginylaspartic acid,3TMS,isomer #9	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C	2463.7	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2447.4	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2471.9	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[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	2472.5	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C[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	2527.2	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C	2514.5	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C	2525.1	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.7	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #12	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2556.3	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2433.9	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #13	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2489.2	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2547.3	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #14	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@H](CC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2469.8	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2472.9	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #15	C[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2497.9	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2659.6	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #16	C[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2618.7	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C	2539.0	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C	2570.7	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2548.6	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #18	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2596.5	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[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	2519.5	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C[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	2448.9	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2389.9	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #3	C[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2382.4	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2492.3	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2465.3	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2370.0	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #5	C[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2439.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O	2516.2	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O	2540.1	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2545.4	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #7	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2577.0	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2409.5	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2520.2	Standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[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	2534.7	Semi standard non polar	33892256
Asparaginylaspartic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)C[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	2505.6	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.5	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2542.6	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2531.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2576.2	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2567.7	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #11	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2594.2	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2692.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2683.5	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2514.5	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2578.0	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2399.7	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@H](N[Si](C)(C)C)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2515.5	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2561.5	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2501.1	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[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	2489.1	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C[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	2535.7	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[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	2672.3	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #6	C[Si](C)(C)OC(=O)C[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	2648.8	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2518.7	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2599.0	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2545.8	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #8	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2619.2	Standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=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	2671.8	Semi standard non polar	33892256
Asparaginylaspartic acid,5TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CC(=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	2635.3	Standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[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	2656.1	Semi standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C[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	2658.8	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2525.8	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2608.7	Standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	2565.2	Semi standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #3	C[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	2624.4	Standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2689.9	Semi standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #4	C[Si](C)(C)OC(=O)C[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	2711.5	Standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=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	2706.4	Semi standard non polar	33892256
Asparaginylaspartic acid,6TMS,isomer #5	C[Si](C)(C)OC(=O)[C@H](CC(=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	2691.5	Standard non polar	33892256
Asparaginylaspartic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[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	2751.8	Semi standard non polar	33892256
Asparaginylaspartic acid,7TMS,isomer #1	C[Si](C)(C)OC(=O)C[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	2726.7	Standard non polar	33892256
Asparaginylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O	2595.5	Semi standard non polar	33892256
Asparaginylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O	2550.2	Semi standard non polar	33892256
Asparaginylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O	2578.7	Semi standard non polar	33892256
Asparaginylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O	2618.7	Semi standard non polar	33892256
Asparaginylaspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CC(N)=O)[C@@H](CC(=O)O)C(=O)O	2603.7	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2806.6	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2850.8	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N(C(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2906.4	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2864.3	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2843.0	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2857.5	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[C@@H](C(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2839.3	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2804.7	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2816.3	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)N(C(=O)[C@@H](N)CC(N)=O)[Si](C)(C)C(C)(C)C	2828.6	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2858.4	Semi standard non polar	33892256
Asparaginylaspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N([C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2907.1	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3064.5	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2888.0	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3154.4	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2930.9	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.3	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2877.9	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3121.8	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.7	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3061.1	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2916.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	3151.6	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2996.5	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3191.0	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3006.3	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3108.8	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2932.0	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	3175.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2937.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	3133.9	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	2959.2	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3048.2	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N[C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2917.6	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[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	3036.5	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C[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	2866.4	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3086.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2968.8	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[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	3193.0	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[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	2972.4	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3101.8	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2904.1	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[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	3149.3	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C[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	2986.9	Standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3081.2	Semi standard non polar	33892256
Asparaginylaspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2940.6	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3078.4	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2936.1	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3308.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3100.8	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[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	3363.5	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C[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	3160.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3386.3	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3152.9	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3439.0	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3164.2	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3310.9	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3097.9	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3417.6	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3128.8	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3357.1	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3148.0	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3489.8	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)N(C(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3231.5	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3392.8	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3169.5	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3438.1	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3174.7	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[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	3412.5	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C[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	3119.2	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=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	3279.8	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CC(N)=O)C(=O)N([C@@H](CC(=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	3078.8	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[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	3339.6	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[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	3133.6	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=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	3255.3	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C[C@H](N)C(=O)N([C@@H](CC(=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	3104.6	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3390.4	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3179.6	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3454.7	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3188.2	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3306.7	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3114.7	Standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[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	3426.4	Semi standard non polar	33892256
Asparaginylaspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C[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	3145.1	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3576.1	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3314.8	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3594.9	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.0	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3656.0	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3345.3	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	3727.7	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O)C(=O)O	3411.9	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3655.7	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N[C@@H](CC(=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	3326.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=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	3472.5	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=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	3271.3	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[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	3657.6	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C[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	3313.0	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[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	3570.8	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C[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	3328.6	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[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	3741.0	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C[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	3402.9	Standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3603.6	Semi standard non polar	33892256
Asparaginylaspartic 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](CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3345.5	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3658.6	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)C[C@@H](C(=O)N([C@@H](CC(=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	3357.4	Standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3728.7	Semi standard non polar	33892256
Asparaginylaspartic acid,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=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	3388.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Asparaginylaspartic 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 - Asparaginylaspartic acid 10V, Positive-QTOF	splash10-001i-1190000000-47aa0f03ff2290e4d711	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 20V, Positive-QTOF	splash10-00dr-9430000000-df729aaf7445c456c4fa	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 40V, Positive-QTOF	splash10-00du-9000000000-1e23f3f684ef94a58ced	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 10V, Negative-QTOF	splash10-0f92-0290000000-f5a499882415ffbedd71	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 20V, Negative-QTOF	splash10-0f7x-6960000000-7ab37b18a1130eb98c68	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 40V, Negative-QTOF	splash10-0006-9400000000-7cbbeb1653013b6275d7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 10V, Positive-QTOF	splash10-001j-0190000000-89ece5b0aeedb9aae581	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 20V, Positive-QTOF	splash10-00lr-4910000000-dafb4f0c23fdee066c1d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 40V, Positive-QTOF	splash10-03xs-9300000000-b9aeb60bef64e874decd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 10V, Negative-QTOF	splash10-0f7k-0690000000-d23c197ad439d3c8d32d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 20V, Negative-QTOF	splash10-0019-8900000000-c5f37d5b2c1773458219	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Asparaginylaspartic acid 40V, Negative-QTOF	splash10-06rf-9300000000-e9dbc2413159a545311c	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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

FDB111784

KNApSAcK ID

Not Available

Chemspider ID

28639305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25145403

PDB ID

Not Available

ChEBI ID

73419

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

Not Available

Showing metabocard for Asparaginylaspartic acid (HMDB0028727)

MOL for HMDB0028727 (Asparaginylaspartic acid)

3D MOL for HMDB0028727 (Asparaginylaspartic acid)

3D SDF for HMDB0028727 (Asparaginylaspartic acid)

3D-SDF for HMDB0028727 (Asparaginylaspartic acid)

PDB for HMDB0028727 (Asparaginylaspartic acid)

3D PDB for HMDB0028727 (Asparaginylaspartic acid)

SMILES for HMDB0028727 (Asparaginylaspartic acid)

INCHI for HMDB0028727 (Asparaginylaspartic acid)

Structure for HMDB0028727 (Asparaginylaspartic acid)

3D Structure for HMDB0028727 (Asparaginylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra