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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:02:20 UTC

Update Date

2021-09-14 15:29:57 UTC

HMDB ID

HMDB0028749

Secondary Accession Numbers

HMDB28749

Metabolite Identification

Common Name

Aspartyl-Aspartate

Description

Aspartyl-Aspartate is a dipeptied compoosed of two aspartate residues. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0248660
     RDKit          3D
Asp-Asp
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0230    0.3277   -1.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.5924    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.3149    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.1017    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -0.7340    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8340   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.3433    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.5071    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.0867   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.3278    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.5973   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.5230   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.2731   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.3112   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.7461    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.5937   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.1878    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.0898   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.6166   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.6389    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.3890    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0738    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    1.8234   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.2209   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.1115    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.4222    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.6438   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    1.6325   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.5090   -0.1598 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
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 17 29  1  0
M  END


  Mrv1652304062013292D          

 17 16  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028749

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
FRYULLIZUDQONW-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O7

> <MOLECULAR_WEIGHT>
248.1901

> <EXACT_MASS>
248.064450748

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.47671716064257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.27

> <JCHEM_LOGP>
-4.90686154748064

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.493693494006012

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.794466843730972

> <JCHEM_PKA_STRONGEST_BASIC>
8.526516207562414

> <JCHEM_POLAR_SURFACE_AREA>
167.01999999999998

> <JCHEM_REFRACTIVITY>
49.86550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248660
     RDKit          3D
Asp-Asp
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0230    0.3277   -1.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.5924    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.3149    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.1017    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -0.7340    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8340   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.3433    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.5071    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.0867   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.3278    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.5973   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.5230   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.2731   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.3112   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.7461    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.5937   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.1878    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.0898   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.6166   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.6389    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.3890    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0738    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    1.8234   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.2209   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.1115    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.4222    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.6438   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    1.6325   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.5090   -0.1598 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
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
 14 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.596   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.265   2.461   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.264   6.311   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.930   7.081   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    5   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0028749
HETATM    1  N1  UNL     1       2.375  -0.591  -2.148  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.761  -0.486  -0.845  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.551   0.403   0.085  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.917  -0.133   0.281  1.00  0.00           C  
HETATM    5  O1  UNL     1       4.793   0.074  -0.595  1.00  0.00           O  
HETATM    6  O2  UNL     1       4.288  -0.864   1.398  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.369  -0.011  -1.023  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.115   0.155  -2.180  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.475   0.276   0.081  1.00  0.00           N  
HETATM   10  C5  UNL     1      -1.838   0.736  -0.067  1.00  0.00           C  
HETATM   11  C6  UNL     1      -2.782  -0.114   0.714  1.00  0.00           C  
HETATM   12  C7  UNL     1      -2.777  -1.534   0.310  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.069  -2.012  -0.596  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.617  -2.405   0.980  1.00  0.00           O  
HETATM   15  C8  UNL     1      -1.912   2.119   0.468  1.00  0.00           C  
HETATM   16  O6  UNL     1      -0.912   2.725   0.951  1.00  0.00           O  
HETATM   17  O7  UNL     1      -3.114   2.792   0.449  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.720  -1.080  -2.780  1.00  0.00           H  
HETATM   19  H2  UNL     1       3.304  -1.059  -2.048  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.721  -1.512  -0.421  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.058   0.455   1.075  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.577   1.460  -0.298  1.00  0.00           H  
HETATM   23  H6  UNL     1       4.244  -1.885   1.438  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.078   0.143   1.046  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.130   0.726  -1.145  1.00  0.00           H  
HETATM   26  H9  UNL     1      -3.810   0.278   0.596  1.00  0.00           H  
HETATM   27  H10 UNL     1      -2.471  -0.073   1.783  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.263  -2.089   1.690  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.314   3.507   1.144  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    7   20
CONECT    3    4   21   22
CONECT    4    5    5    6
CONECT    6   23
CONECT    7    8    8    9
CONECT    9   10   24
CONECT   10   11   15   25
CONECT   11   12   26   27
CONECT   12   13   13   14
CONECT   14   28
CONECT   15   16   16   17
CONECT   17   29
END

HMDB0248660
     RDKit          3D
Asp-Asp
 29 28  0  0  0  0  0  0  0  0999 V2000
    2.0230    0.3277   -1.0368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109    0.5924    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -0.3149    1.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -0.1017    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -0.7340    1.2516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    0.8340   -0.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    0.3433    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.5071    1.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -0.0867   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8560   -0.3278    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    0.5973   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896    0.5230   -1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.2731   -2.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.3112   -2.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.7461    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   -2.5937   -0.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -2.1878    0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.0898   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3792   -0.6166   -1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355    1.6389    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907   -1.3890    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638   -0.0738    2.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4327    1.8234   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -0.2209   -1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.1115    1.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8248    0.4222    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339    1.6438   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351    1.6325   -2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1695   -2.5090   -0.1598 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
  2  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  6 23  1  0
  9 24  1  0
 10 25  1  0
 11 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
Aspartyl-aspartic acid	Generator
Asp-asp	HMDB
Aspartate aspartate dipeptide	HMDB
Aspartate-aspartate dipeptide	HMDB
Aspartylaspartate	HMDB
D-D Dipeptide	HMDB
DD Dipeptide	HMDB
L-Aspartyl-L-aspartate	HMDB
2-[(2-Amino-3-carboxy-1-hydroxypropylidene)amino]butanedioate	HMDB

Chemical Formula

C₈H₁₂N₂O₇

Average Molecular Weight

248.1901

Monoisotopic Molecular Weight

248.064450748

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

FRYULLIZUDQONW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
Acyl-homoserine
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
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
Organooxygen compound
Primary amine
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-4.91	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.1 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	8.53	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	21.48 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]+	156.647	31661259
DarkChem	[M-H]-	151.271	31661259
DeepCCS	[M+H]+	147.843	30932474
DeepCCS	[M-H]-	145.485	30932474
DeepCCS	[M-2H]-	179.054	30932474
DeepCCS	[M+Na]+	154.226	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
Aspartyl-Aspartate	NC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O	3348.6	Standard polar	33892256
Aspartyl-Aspartate	NC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O	1793.6	Standard non polar	33892256
Aspartyl-Aspartate	NC(CC(O)=O)C(=O)NC(CC(O)=O)C(O)=O	2429.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aspartyl-Aspartate,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O	2213.1	Semi standard non polar	33892256
Aspartyl-Aspartate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O	2215.0	Semi standard non polar	33892256
Aspartyl-Aspartate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O	2217.9	Semi standard non polar	33892256
Aspartyl-Aspartate,1TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O	2259.8	Semi standard non polar	33892256
Aspartyl-Aspartate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)O)C(=O)O	2289.1	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2252.9	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #10	C[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C	2409.8	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2351.3	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2250.1	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #3	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2268.1	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #4	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2286.0	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C	2231.5	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2287.7	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2292.3	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2291.8	Semi standard non polar	33892256
Aspartyl-Aspartate,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2298.5	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.1	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2448.1	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #11	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2341.0	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2455.1	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #13	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2347.4	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(CC(=O)O)C(=O)O	2506.3	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O	2293.7	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2268.9	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C	2295.4	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #5	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2269.8	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #6	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2447.3	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #7	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2338.2	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #8	C[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2288.3	Semi standard non polar	33892256
Aspartyl-Aspartate,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C	2267.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2281.8	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #1	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2314.3	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2495.1	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2474.7	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2511.7	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2453.9	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2264.6	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2307.0	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2469.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2426.4	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2300.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #4	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2388.0	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2473.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2405.0	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2308.0	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #6	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2362.9	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2494.0	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #7	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2475.4	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2462.2	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2411.0	Standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2307.6	Semi standard non polar	33892256
Aspartyl-Aspartate,4TMS,isomer #9	C[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2366.7	Standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2404.9	Semi standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2430.2	Standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2293.4	Semi standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #2	C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2391.3	Standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2463.6	Semi standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2498.5	Standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2472.8	Semi standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #4	C[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2476.8	Standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2471.7	Semi standard non polar	33892256
Aspartyl-Aspartate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2477.6	Standard non polar	33892256
Aspartyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2481.6	Semi standard non polar	33892256
Aspartyl-Aspartate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2510.1	Standard non polar	33892256
Aspartyl-Aspartate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O	2472.3	Semi standard non polar	33892256
Aspartyl-Aspartate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O	2479.2	Semi standard non polar	33892256
Aspartyl-Aspartate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O	2469.9	Semi standard non polar	33892256
Aspartyl-Aspartate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O	2487.7	Semi standard non polar	33892256
Aspartyl-Aspartate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC(=O)O)C(CC(=O)O)C(=O)O	2548.1	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2746.7	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2836.8	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2809.9	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2736.1	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O	2749.0	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2750.6	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2724.3	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2757.2	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2759.5	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2757.3	Semi standard non polar	33892256
Aspartyl-Aspartate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2746.5	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2926.0	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3107.8	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3009.8	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3098.2	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3003.3	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC(=O)O)C(=O)O	3120.4	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2984.5	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2958.7	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2986.7	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2948.4	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(CC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3103.8	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3007.9	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2976.9	Semi standard non polar	33892256
Aspartyl-Aspartate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C	2950.6	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3149.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2992.7	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.9	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3077.4	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3345.4	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3066.2	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=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	3137.2	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=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	3010.6	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3329.1	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3076.5	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3185.7	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3029.3	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(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	3328.0	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NC(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	3054.5	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3195.6	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3019.6	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=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	3343.8	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=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	3080.3	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3322.7	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3044.4	Standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=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	3193.5	Semi standard non polar	33892256
Aspartyl-Aspartate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=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	3024.9	Standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3517.2	Semi standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C(CC(=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	3238.0	Standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=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	3354.0	Semi standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=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	3202.4	Standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=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	3538.9	Semi standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C(CC(=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	3274.9	Standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3540.1	Semi standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3270.3	Standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3538.0	Semi standard non polar	33892256
Aspartyl-Aspartate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3267.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9530000000-8b3d6e9abb9054a53348	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (3 TMS) - 70eV, Positive	splash10-00dm-9304200000-0c98463ee87f90c19f68	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TBDMS_3_14) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS ("Aspartyl-Aspartate,3TMS,#14" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aspartyl-Aspartate GC-MS (TMS_3_3) - 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 - Aspartyl-Aspartate 10V, Positive-QTOF	splash10-01q9-1190000000-708126c773bd59786a28	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Positive-QTOF	splash10-0079-9630000000-e4cf76487f4e2395d9a5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Positive-QTOF	splash10-0076-9000000000-6685d0cbb4ed1f1ed1cd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Negative-QTOF	splash10-0f92-0290000000-4b5e721043b3f2465f75	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Negative-QTOF	splash10-0kci-1950000000-12b6907d8704b2e263ec	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Negative-QTOF	splash10-01p9-8900000000-c668a302d6ac07894492	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Positive-QTOF	splash10-001j-0390000000-f4e5caa1f87ded661e2f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Positive-QTOF	splash10-014i-3900000000-539c20b1001362dec8db	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Positive-QTOF	splash10-02g9-9300000000-2cd6166d8376329d42c3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 10V, Negative-QTOF	splash10-0gz1-1970000000-e60fe4dc40506ed94304	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 20V, Negative-QTOF	splash10-000i-9500000000-d8d5ece782ae1cc3f47e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aspartyl-Aspartate 40V, Negative-QTOF	splash10-000l-9200000000-aeb6f6fb388cb0ad177c	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	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

FDB111804

KNApSAcK ID

Not Available

Chemspider ID

295009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

332965

PDB ID

Not Available

ChEBI ID

174279

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

Tamemoto H, Ishikawa SE, Kawakami M: Association of the Glu298Asp polymorphism of the eNOS Gene with ischemic heart disease in Japanese diabetic subjects. Diabetes Res Clin Pract. 2008 May;80(2):275-9. doi: 10.1016/j.diabres.2007.12.019. Epub 2008 Feb 19. [PubMed:18243394 ]
Takahashi N, Sato T, Yamada T: Metabolic pathways for cytotoxic end product formation from glutamate- and aspartate-containing peptides by Porphyromonas gingivalis. J Bacteriol. 2000 Sep;182(17):4704-10. [PubMed:10940008 ]
Kallay C, Varnagy K, Micera G, Sanna D, Sovago I: Copper(II) complexes of oligopeptides containing aspartyl and glutamyl residues. Potentiometric and spectroscopic studies. J Inorg Biochem. 2005 Jul;99(7):1514-25. [PubMed:15927267 ]
Takahashi N, Sato T: Preferential utilization of dipeptides by Porphyromonas gingivalis. J Dent Res. 2001 May;80(5):1425-9. [PubMed:11437213 ]
Kilyen M, Forgo P, Lakatos A, Dombi G, Kiss T, Kotsakis N, Salifoglou A: Interaction of Al(III) with the peptides AspAsp and AspAspAsp. J Inorg Biochem. 2003 Mar 1;94(3):207-13. [PubMed:12628700 ]
Takahashi N, Sato T: Dipeptide utilization by the periodontal pathogens Porphyromonas gingivalis, Prevotella intermedia, Prevotella nigrescens and Fusobacterium nucleatum. Oral Microbiol Immunol. 2002 Feb;17(1):50-4. [PubMed:11860556 ]
Choe YH, Conover CD, Wu D, Royzen M, Gervacio Y, Borowski V, Mehlig M, Greenwald RB: Anticancer drug delivery systems: multi-loaded N4-acyl poly(ethylene glycol) prodrugs of ara-C. II. Efficacy in ascites and solid tumors. J Control Release. 2002 Feb 19;79(1-3):55-70. [PubMed:11853918 ]
Kim SI, Miyamoto T, Honjoh KI, Hio M, Hatano S: Molecular cloning, overproduction and characterization of the Bacillus cereus IMP dehydrogenase. Biosci Biotechnol Biochem. 2000 Jun;64(6):1210-6. [PubMed:10923792 ]

Showing metabocard for Aspartyl-Aspartate (HMDB0028749)

MOL for HMDB0028749 (Aspartyl-Aspartate)

3D MOL for HMDB0028749 (Aspartyl-Aspartate)

3D SDF for HMDB0028749 (Aspartyl-Aspartate)

3D-SDF for HMDB0028749 (Aspartyl-Aspartate)

PDB for HMDB0028749 (Aspartyl-Aspartate)

3D PDB for HMDB0028749 (Aspartyl-Aspartate)

SMILES for HMDB0028749 (Aspartyl-Aspartate)

INCHI for HMDB0028749 (Aspartyl-Aspartate)

Structure for HMDB0028749 (Aspartyl-Aspartate)

3D Structure for HMDB0028749 (Aspartyl-Aspartate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra