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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 15:11:03 UTC

Update Date

2021-09-14 15:41:22 UTC

HMDB ID

HMDB0011164

Secondary Accession Numbers

HMDB11164

Metabolite Identification

Common Name

L-beta-aspartyl-L-glutamic acid

Description

L-beta-aspartyl-L-glutamic acid, also known as L-b-aspartyl-L-glutamate, 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-glutamic 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 L-beta-aspartyl-L-glutamic 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-glutamic acid.

Structure

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

HMDB0011164
     RDKit          3D
L-beta-aspartyl-L-glutamic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.6277    1.6119    2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.5917    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.3320    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0998    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    0.9399    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0297    0.2920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.2011    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.1768   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.1736   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.3165   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.5618   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.5096   -2.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.4495    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -3.1658    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.7666    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.7180    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.8200    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    1.7299   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.6457    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    2.0259    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.4778    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.5082    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.3763   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.7363   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.3505    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.2668   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.9914   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.9475   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.2407   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.3301   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -3.5634    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.8810   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END


  Mrv0541 02241201212D          

 18 17  0  0  0  0            999 V2000
   12.2301   -9.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -9.6799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6591   -8.4424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -8.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447  -10.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6591   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9447   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3736   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -7.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315   -9.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -6.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8026   -8.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9460   -9.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -8.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5170   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2315  -10.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0881   -6.7924    0.0000 O   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 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 10  1  0  0  0  0
  2 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011164

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
DBMVITQDGVMXEY-UHFFFAOYSA-N

> <FORMULA>
C9H14N2O7

> <MOLECULAR_WEIGHT>
262.2167

> <EXACT_MASS>
262.080100812

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.637125165466024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-4.499825916504458

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4097022653282987

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5948308031343474

> <JCHEM_PKA_STRONGEST_BASIC>
8.433253211302725

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999995

> <JCHEM_REFRACTIVITY>
54.62050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011164
     RDKit          3D
L-beta-aspartyl-L-glutamic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.6277    1.6119    2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.5917    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.3320    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0998    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    0.9399    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0297    0.2920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.2011    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.1768   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.1736   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.3165   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.5618   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.5096   -2.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.4495    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -3.1658    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.7666    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.7180    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.8200    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    1.7299   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.6457    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    2.0259    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.4778    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.5082    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.3763   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.7363   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.3505    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.2668   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.9914   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.9475   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.2407   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.3301   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -3.5634    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.8810   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  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      22.830 -17.299   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      29.498 -18.069   0.000  0.00  0.00           N+0
HETATM    3  N   UNK     0      25.497 -15.759   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      28.164 -15.759   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      24.163 -19.609   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.497 -17.299   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.164 -17.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.163 -18.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.831 -18.069   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.498 -13.449   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.165 -18.069   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      30.832 -12.679   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      29.498 -14.989   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      33.499 -17.299   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      30.832 -15.759   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.832 -17.299   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      32.165 -19.609   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      28.164 -12.679   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    7   16                                                       
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   12   13   18                                                  
CONECT   11   16   14   17                                                  
CONECT   12   10                                                            
CONECT   13   10   15                                                       
CONECT   14   11                                                            
CONECT   15   13   16                                                       
CONECT   16   11   15    2                                                  
CONECT   17   11                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0011164
HETATM    1  N1  UNL     1       2.628   1.612   2.304  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.626   1.592   0.863  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.065   0.332   0.295  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.652   0.100   0.709  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.099   0.940   1.457  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.084  -1.030   0.292  1.00  0.00           N  
HETATM    7  C4  UNL     1      -1.442  -1.201   0.723  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.404  -1.177  -0.454  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.238   0.174  -1.120  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.128   0.316  -2.287  1.00  0.00           C  
HETATM   11  O2  UNL     1      -3.925  -0.562  -2.686  1.00  0.00           O  
HETATM   12  O3  UNL     1      -3.080   1.510  -2.994  1.00  0.00           O  
HETATM   13  C8  UNL     1      -1.594  -2.449   1.519  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.585  -3.166   1.712  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.855  -2.767   2.015  1.00  0.00           O  
HETATM   16  C9  UNL     1       4.032   1.718   0.399  1.00  0.00           C  
HETATM   17  O6  UNL     1       4.995   1.820   1.212  1.00  0.00           O  
HETATM   18  O7  UNL     1       4.355   1.730  -0.962  1.00  0.00           O  
HETATM   19  H1  UNL     1       2.526   0.646   2.668  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.476   2.026   2.715  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.085   2.478   0.443  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.726  -0.508   0.620  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.161   0.376  -0.809  1.00  0.00           H  
HETATM   24  H6  UNL     1       0.396  -1.736  -0.342  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.726  -0.350   1.370  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.433  -1.267  -0.075  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.161  -1.991  -1.187  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.508   0.948  -0.381  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.162   0.241  -1.437  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.434   2.330  -2.513  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.379  -3.563   1.694  1.00  0.00           H  
HETATM   32  H14 UNL     1       4.317   0.881  -1.506  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5    5    6
CONECT    6    7   24
CONECT    7    8   13   25
CONECT    8    9   26   27
CONECT    9   10   28   29
CONECT   10   11   11   12
CONECT   12   30
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   17   18
CONECT   18   32
END

HMDB0011164
     RDKit          3D
L-beta-aspartyl-L-glutamic acid
 32 31  0  0  0  0  0  0  0  0999 V2000
    2.6277    1.6119    2.3042 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    1.5917    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.3320    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.0998    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    0.9399    1.4566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838   -1.0297    0.2920 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.2011    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.1768   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2375    0.1736   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1282    0.3165   -2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9255   -0.5618   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.5096   -2.9939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941   -2.4495    1.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -3.1658    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.7666    2.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.7180    0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    1.8200    1.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    1.7299   -0.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258    0.6457    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757    2.0259    2.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0847    2.4778    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.5082    0.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608    0.3763   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961   -1.7363   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262   -0.3505    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.2668   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -1.9914   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.9475   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    0.2407   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4343    2.3301   -2.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3785   -3.5634    1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171    0.8810   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 12 30  1  0
 15 31  1  0
 18 32  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-b-Aspartyl-L-glutamate	Generator
L-b-Aspartyl-L-glutamic acid	Generator
L-beta-Aspartyl-L-glutamate	Generator
L-Β-aspartyl-L-glutamate	Generator
L-Β-aspartyl-L-glutamic acid	Generator
2-[(3-Amino-3-carboxy-1-hydroxypropylidene)amino]pentanedioate	Generator, HMDB

Chemical Formula

C₉H₁₄N₂O₇

Average Molecular Weight

262.2167

Monoisotopic Molecular Weight

262.080100812

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0011164)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

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	8.98 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.59	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	8	ChemAxon
Refractivity	54.62 m³·mol⁻¹	ChemAxon
Polarizability	23.64 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]+	161.823	31661259
DarkChem	[M-H]-	155.276	31661259
DeepCCS	[M+H]+	153.6	30932474
DeepCCS	[M-H]-	151.242	30932474
DeepCCS	[M-2H]-	184.293	30932474
DeepCCS	[M+Na]+	159.693	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M+Na]+	159.7	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-glutamic acid	NC(CC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	3453.5	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid	NC(CC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	1874.2	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid	NC(CC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O	2670.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-beta-aspartyl-L-glutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O)C(=O)O	2345.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(N)C(=O)O	2349.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CCC(=O)O)C(=O)O	2348.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O	2419.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CCC(=O)O)C(=O)O	2419.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O	2350.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C	2597.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O	2490.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C	2335.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O	2434.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2403.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(N)CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2353.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O	2449.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2405.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C	2434.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2401.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2362.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2627.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2469.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2604.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2463.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic 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(CCC(=O)O)C(=O)O	2624.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2422.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2404.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2426.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C	2398.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2607.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2457.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2426.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2413.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2427.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2421.2	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2856.6	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2618.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2543.7	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3156.0	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2616.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2549.6	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3161.0	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2384.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2400.8	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)CC(N)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3359.1	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2598.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2504.6	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3111.7	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2435.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2483.9	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3030.6	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2620.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2510.5	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3053.8	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2452.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2447.8	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3049.6	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2597.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2588.2	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3209.7	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2615.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2483.1	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3021.1	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2444.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2449.3	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2973.9	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2551.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2515.1	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2737.4	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2413.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2485.8	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2689.0	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(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	2587.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(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	2583.6	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(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	2892.2	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(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	2582.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(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	2576.5	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(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	2867.2	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=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	2602.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=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	2553.4	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=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	2841.8	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2586.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2591.0	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(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	2641.8	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O)C(=O)O	2601.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(N)C(=O)O	2607.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CCC(=O)O)C(=O)O	2615.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O	2662.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)CC(N)C(=O)O)C(CCC(=O)O)C(=O)O	2668.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2831.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3008.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	2940.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2822.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2881.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2881.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2834.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2908.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)CC(N)C(=O)O)[Si](C)(C)C(C)(C)C	2872.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2890.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2871.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3032.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3139.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3250.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3128.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic 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(CCC(=O)O)C(=O)O	3251.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3101.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3057.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3107.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3060.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3253.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3146.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3101.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3053.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=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	3275.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=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	3108.7	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)NC(CCC(=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	3215.7	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3462.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3155.5	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3370.9	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3470.0	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3164.3	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3373.6	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3222.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3112.3	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3476.1	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3459.3	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3181.1	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3329.8	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3294.1	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3125.2	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3313.7	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3452.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3152.1	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3286.0	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3306.7	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3122.6	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3323.0	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3470.5	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3176.3	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3399.7	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3458.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3137.3	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3276.1	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3294.4	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3102.8	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=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	3285.8	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3642.8	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3334.5	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3183.4	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3450.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3289.6	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3194.6	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3665.9	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3358.8	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3259.2	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3657.2	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3353.2	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(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	3244.2	Standard polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3661.6	Semi standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3344.5	Standard non polar	33892256
L-beta-aspartyl-L-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=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	3237.3	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-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xu-9650000000-8ecdf2aec3a6b43d7c66	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glutamic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03kc-9313700000-43d47268da63d81ffe83	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-beta-aspartyl-L-glutamic 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 - L-beta-aspartyl-L-glutamic acid 10V, Positive-QTOF	splash10-0002-0590000000-566674368113f068bd84	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 20V, Positive-QTOF	splash10-0g4j-2940000000-7ba89f9676a8f0599ae8	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 40V, Positive-QTOF	splash10-0fkc-7900000000-07a0eae66f3327835db9	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 10V, Negative-QTOF	splash10-03dl-1290000000-b2a3ce58cd6c3534c2ac	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 20V, Negative-QTOF	splash10-02fw-3950000000-3570cb392bf37da57abd	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 40V, Negative-QTOF	splash10-0zov-8900000000-da6aa49d98322073f82b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 10V, Positive-QTOF	splash10-0002-0950000000-612278db9a52509be834	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 20V, Positive-QTOF	splash10-0fl1-3900000000-95b8a5a36ac874c7a4ee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 40V, Positive-QTOF	splash10-00di-9200000000-773f5a0b604db8f09f8d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 10V, Negative-QTOF	splash10-01r5-0940000000-d5c5efd89b138930fe20	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 20V, Negative-QTOF	splash10-0ufr-0900000000-8c5999531dbaa97c42f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-beta-aspartyl-L-glutamic acid 40V, Negative-QTOF	splash10-0udi-8900000000-ff9cd26020bb1fc17520	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

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

FDB027938

KNApSAcK ID

Not Available

Chemspider ID

35032070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25207301

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-glutamic acid (HMDB0011164)

MOL for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

3D MOL for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

3D SDF for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

3D-SDF for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

PDB for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

3D PDB for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

SMILES for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

INCHI for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

Structure for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

3D Structure for HMDB0011164 (L-beta-aspartyl-L-glutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra