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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2008-10-29 15:10:25 UTC

Update Date

2022-09-22 18:34:20 UTC

HMDB ID

HMDB0011163

Secondary Accession Numbers

HMDB11163

Metabolite Identification

Common Name

L-beta-aspartyl-L-aspartic acid

Description

L-beta-aspartyl-L-aspartic acid, also known as L-b-aspartyl-L-aspartate, belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. L-beta-aspartyl-L-aspartic acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and milk (cow). This could make L-beta-aspartyl-L-aspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on L-beta-aspartyl-L-aspartic acid.

Structure

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

HMDB0243711
     RDKit          3D
(S)-2-((S)-3-Amino-3-carboxypropanamido)succinic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3806    0.8242   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.1176   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.6861   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.0171    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.2582    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.6623    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -0.0381    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.0928   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.5789   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2768   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -0.4195   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.5031    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.4534    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.1074    1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.8379    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.5136    1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.8482    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.2575   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    1.2233    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.8034   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.1998   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.5536    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.6841   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1095    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1853   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.3213   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.1661   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    0.6725    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -2.7990    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 17 29  1  0
M  END


  Mrv0541 02241201212D          

 17 16  0  0  0  0            999 V2000
   12.2159   -8.9506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883   -9.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -8.1256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739   -8.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304  -10.1881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0739   -8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9304   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3593   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134  -10.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -7.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883   -7.9342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8509  -10.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134   -9.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6134   -7.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259  -10.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0259   -8.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 16  1  0  0  0  0
 14  2  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011163

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

> <INCHI_KEY>
KXAWLANLJYMEGB-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O7

> <MOLECULAR_WEIGHT>
248.1901

> <EXACT_MASS>
248.064450748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
21.414491837288033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-amino-3-carboxypropanamido)butanedioic acid

> <ALOGPS_LOGP>
-3.24

> <JCHEM_LOGP>
-4.7813472408427415

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.430035792787452

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5630147155393237

> <JCHEM_PKA_STRONGEST_BASIC>
8.433543128838952

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
49.86550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-3-carboxypropanamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243711
     RDKit          3D
(S)-2-((S)-3-Amino-3-carboxypropanamido)succinic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3806    0.8242   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.1176   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.6861   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.0171    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.2582    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.6623    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -0.0381    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.0928   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.5789   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2768   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -0.4195   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.5031    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.4534    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.1074    1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.8379    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.5136    1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.8482    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.2575   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    1.2233    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.8034   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.1998   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.5536    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.6841   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1095    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1853   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.3213   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.1661   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    0.6725    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -2.7990    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      22.803 -16.708   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      29.471 -17.478   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      25.470 -15.168   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      28.138 -15.168   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.137 -19.018   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.470 -16.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.138 -16.708   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.137 -17.478   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.804 -17.478   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.012 -20.145   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      31.782 -13.477   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      29.471 -14.811   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      33.322 -18.812   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.012 -17.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.012 -14.811   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.782 -18.812   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.782 -16.144   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    7   14                                                       
CONECT    3    6                                                            
CONECT    4    7                                                            
CONECT    5    8                                                            
CONECT    6    3    8    9                                                  
CONECT    7    2    4    9                                                  
CONECT    8    1    5    6                                                  
CONECT    9    6    7                                                       
CONECT   10   16                                                            
CONECT   11   15                                                            
CONECT   12   15                                                            
CONECT   13   16                                                            
CONECT   14    2   16   17                                                  
CONECT   15   11   12   17                                                  
CONECT   16   10   13   14                                                  
CONECT   17   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0011163
HETATM    1  N1  UNL     1      -2.831   1.999   0.592  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.007   0.635   0.136  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.797  -0.197   0.574  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.524   0.281  -0.016  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.509   1.321  -0.691  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.637  -0.481   0.213  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.919  -0.224  -0.319  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.015  -0.004   0.676  1.00  0.00           C  
HETATM    9  C6  UNL     1       4.275   0.217  -0.148  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.933  -0.786  -0.504  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.651   1.497  -0.474  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.285  -1.429  -1.099  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.287  -1.465  -2.355  1.00  0.00           O  
HETATM   14  O5  UNL     1       2.649  -2.649  -0.428  1.00  0.00           O  
HETATM   15  C8  UNL     1      -4.190   0.057   0.798  1.00  0.00           C  
HETATM   16  O6  UNL     1      -4.527   0.419   1.971  1.00  0.00           O  
HETATM   17  O7  UNL     1      -4.981  -0.918   0.153  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.700   2.548   0.413  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.758   1.972   1.656  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.154   0.579  -0.964  1.00  0.00           H  
HETATM   21  H4  UNL     1      -1.712   0.021   1.688  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.008  -1.249   0.406  1.00  0.00           H  
HETATM   23  H6  UNL     1       0.565  -1.354   0.837  1.00  0.00           H  
HETATM   24  H7  UNL     1       1.898   0.647  -1.047  1.00  0.00           H  
HETATM   25  H8  UNL     1       2.910   0.928   1.294  1.00  0.00           H  
HETATM   26  H9  UNL     1       3.236  -0.841   1.316  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.056   2.270  -0.301  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.815  -3.176  -0.075  1.00  0.00           H  
HETATM   29  H12 UNL     1      -5.433  -0.622  -0.700  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3   15   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6    7   23
CONECT    7    8   12   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   27
CONECT   12   13   13   14
CONECT   14   28
CONECT   15   16   16   17
CONECT   17   29
END

HMDB0243711
     RDKit          3D
(S)-2-((S)-3-Amino-3-carboxypropanamido)succinic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3806    0.8242   -0.3770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -0.1176   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    0.6861   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666   -0.0171    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7646   -1.2582    0.1628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4661    0.6623    0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -0.0381    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805    0.0928   -1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8793   -0.5789   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2768   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185   -0.4195   -2.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    0.5031    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.4534    2.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209    0.1074    1.9573 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   -0.8379    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.5136    1.7099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.8482    1.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.2575   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    1.2233    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.8034   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.1998   -1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    1.5536    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    1.6841   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -1.1095    0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    1.1853   -1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -0.3213   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6757   -0.1661   -1.9012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    0.6725    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0564   -2.7990    1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  2 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 11 27  1  0
 14 28  1  0
 17 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-aspartate	Generator
L-b-Aspartyl-L-aspartic acid	Generator
L-beta-Aspartyl-L-aspartate	Generator
L-Β-aspartyl-L-aspartate	Generator
L-Β-aspartyl-L-aspartic acid	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]butanedioate	HMDB

Chemical Formula

C₈H₁₂N₂O₇

Average Molecular Weight

248.1901

Monoisotopic Molecular Weight

248.064450748

IUPAC Name

2-(3-amino-3-carboxypropanamido)butanedioic acid

Traditional Name

2-(3-amino-3-carboxypropanamido)butanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H12N2O7/c9-3(7(14)15)1-5(11)10-4(8(16)17)2-6(12)13/h3-4H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)(H,16,17)

InChI Key

KXAWLANLJYMEGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Aspartic acid or derivatives
Asparagine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Acyl-homoserine
Alpha-amino acid
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
N-acyl-amine
Fatty amide
Fatty acyl
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
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

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011163)

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)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.87 g/L	ALOGPS
logP	-3.2	ALOGPS
logP	-4.8	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.02 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	49.87 m³·mol⁻¹	ChemAxon
Polarizability	21.41 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
DarkChem	[M+H]+	157.227	31661259
DarkChem	[M-H]-	149.28	31661259
DeepCCS	[M+H]+	147.296	30932474
DeepCCS	[M-H]-	144.938	30932474
DeepCCS	[M-2H]-	178.523	30932474
DeepCCS	[M+Na]+	153.472	30932474
AllCCS	[M+H]+	152.8	32859911
AllCCS	[M+H-H2O]+	149.6	32859911
AllCCS	[M+NH4]+	155.8	32859911
AllCCS	[M+Na]+	156.6	32859911
AllCCS	[M-H]-	149.5	32859911
AllCCS	[M+Na-2H]-	149.9	32859911
AllCCS	[M+HCOO]-	150.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-aspartic acid	NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O	3321.6	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid	NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O	1779.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid	NC(CC(=O)NC(CC(O)=O)C(O)=O)C(O)=O	2544.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-aspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O)C(=O)O	2248.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(N)C(=O)O	2238.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC(=O)O)C(=O)O	2228.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O	2288.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CC(=O)O)C(=O)O	2300.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2255.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2462.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2372.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2239.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2331.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2308.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2250.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2335.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2311.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2300.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2308.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2261.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2507.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2368.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2476.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2361.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #14	C[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	2522.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2322.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2296.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2324.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2288.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2495.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2356.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2323.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2312.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2315.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2333.2	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2758.5	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2524.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2471.4	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3044.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2524.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2472.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3050.4	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2286.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2322.4	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3238.6	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2487.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2412.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3004.5	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2328.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2396.3	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2919.1	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2423.5	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2954.0	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2332.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2367.5	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2947.3	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2507.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2498.1	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3099.5	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2503.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2395.1	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2916.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2347.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.8	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2863.7	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2459.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2424.1	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2649.8	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2321.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2399.4	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2596.6	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2491.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2495.6	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2789.7	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2483.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2494.8	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2772.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2502.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2471.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2737.0	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2508.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2506.7	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2557.6	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O)C(=O)O	2499.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(N)C(=O)O	2494.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC(=O)O)C(=O)O	2494.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O	2529.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CC(=O)O)C(=O)O	2560.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2744.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2869.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2825.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2732.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2776.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2785.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2729.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2778.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2767.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2758.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2771.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2935.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3130.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3030.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3021.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	3138.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3000.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2961.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3005.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2965.9	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3144.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3037.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2994.7	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3167.1	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3021.7	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3135.6	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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	3351.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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	3079.0	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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	3271.8	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(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	3357.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(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	3083.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(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	3272.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3131.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.0	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3376.4	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O	3350.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O	3092.1	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O	3244.4	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3191.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3042.7	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3222.7	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)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	3347.4	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)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	3063.1	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(C(=O)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	3204.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O	3204.3	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O	3042.7	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O	3239.4	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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	3349.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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	3093.6	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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	3307.7	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(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	3349.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(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	3067.2	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)CC(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	3183.2	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3200.0	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3030.4	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3189.0	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3532.5	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3251.3	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)CC(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)C(=O)O[Si](C)(C)C(C)(C)C	3106.9	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O[Si](C)(C)C(C)(C)C	3361.8	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O[Si](C)(C)C(C)(C)C	3213.6	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(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)C(=O)O[Si](C)(C)C(C)(C)C	3118.1	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3555.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3280.4	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3177.2	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	3550.6	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	3277.2	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC(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	3166.3	Standard polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3557.2	Semi standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3273.9	Standard non polar	33892256
L-beta-aspartyl-L-aspartic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)CC(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)[Si](C)(C)C(C)(C)C	3148.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pwc-9650000000-71edc8444fbfaa6ba098	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (3 TMS) - 70eV, Positive	splash10-00mt-9457300000-00b2bf664a91010f915d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-aspartic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	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 - L-beta-aspartyl-L-aspartic acid 10V, Positive-QTOF	splash10-001i-0490000000-60dd9f339bac33206b1e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 20V, Positive-QTOF	splash10-0k9i-4920000000-808cc62560fbbff704e5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 40V, Positive-QTOF	splash10-059l-9500000000-ab2e2cf1b673c5e64517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 10V, Negative-QTOF	splash10-0f92-1290000000-8198c651803348272c48	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 20V, Negative-QTOF	splash10-0fg9-3950000000-0581caf5ab4a81ad1c13	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 40V, Negative-QTOF	splash10-01wr-9600000000-e3d351bd70ba366e67f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 10V, Negative-QTOF	splash10-01b9-3930000000-efa52d23beac206a2bd7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 20V, Negative-QTOF	splash10-000i-9400000000-d112f7568c07b823be91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 40V, Negative-QTOF	splash10-000i-9100000000-acb2854d90043def6e4c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 10V, Positive-QTOF	splash10-00ls-1590000000-5f936468cdda5e1f7946	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 20V, Positive-QTOF	splash10-01b9-5900000000-734e06d93327f16e66cf	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-aspartic acid 40V, Positive-QTOF	splash10-00di-9200000000-7ec74a154685eba21be1	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB027937

KNApSAcK ID

Not Available

Chemspider ID

241211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

274178

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Jandke J, Spiteller G: Dipeptide analysis in human urine. J Chromatogr. 1986 Oct 31;382:39-45. [PubMed:3782411 ]

Showing metabocard for L-beta-aspartyl-L-aspartic acid (HMDB0011163)

MOL for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

3D MOL for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

3D SDF for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

3D-SDF for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

PDB for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

3D PDB for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

SMILES for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

INCHI for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

Structure for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

3D Structure for HMDB0011163 (L-beta-aspartyl-L-aspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra