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Showing metabocard for Aspartyl-Alanine (HMDB0028746)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 21:02:20 UTC
Update Date2021-09-14 15:19:34 UTC
HMDB IDHMDB0028746
Secondary Accession Numbers
  • HMDB28746
Metabolite Identification
Common NameAspartyl-Alanine
DescriptionAspartyl-Alanine is a dipeptide composed of aspartate and alanine. 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
Data?1582753334
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028746 (Aspartyl-Alanine)


  Mrv1652304062013282D          

 14 13  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 C   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
    6.5704    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   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
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for HMDB0028746 (Aspartyl-Alanine)

HMDB0028746
     RDKit          3D
Aspartyl-Alanine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.1121   -0.7287   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.0699    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.0316   -0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.9215   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.8882    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.8583   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -2.0803   -0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.3533   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.6003    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.1858    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    1.8886    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    1.3964    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    2.0803    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.0220   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -0.1081   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.3280   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.4757    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.5426    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.8897   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.9309   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -2.2232    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -2.1217   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.2780   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    0.3701   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    2.6815    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.7314   -1.1240 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0028746 (Aspartyl-Alanine)


  Mrv1652304062013282D          

 14 13  0  0  0  0            999 V2000
    7.2849    3.3809    0.0000 C   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
    6.5704    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
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 N   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
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028746

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
DVUFTQLHHHJEMK-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.1806

> <EXACT_MASS>
204.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.812957057659236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.41

> <JCHEM_LOGP>
-4.305960446970562

> <ALOGPS_LOGS>
-1.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7949088255751064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0622766383954807

> <JCHEM_PKA_STRONGEST_BASIC>
8.52644258837913

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
43.83010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0028746 (Aspartyl-Alanine)

HMDB0028746
     RDKit          3D
Aspartyl-Alanine
 26 25  0  0  0  0  0  0  0  0999 V2000
   -3.1121   -0.7287   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    0.0699    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.0316   -0.1586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -0.9215   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -1.8882    0.7791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580   -0.8583   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -2.0803   -0.6700 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.3533   -0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.6003    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433   -0.1858    1.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599    1.8886    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    1.3964    0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    2.0803    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4336    2.0220   -0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8576   -0.1081   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -1.3280   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.4757    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.5426    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    0.8897   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -0.9309   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -2.2232    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -2.1217   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379    1.2780   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    0.3701   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    2.6815    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4074    1.7314   -1.1240 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
  6  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0028746 (Aspartyl-Alanine)

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+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
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0028746 (Aspartyl-Alanine)

COMPND    HMDB0028746
HETATM    1  C1  UNL     1      -3.112  -0.729  -0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.045   0.070   0.468  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.771   0.032  -0.159  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.236  -0.922  -0.061  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.059  -1.888   0.779  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.458  -0.858  -0.904  1.00  0.00           C  
HETATM    7  N2  UNL     1       2.188  -2.080  -0.670  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.298   0.353  -0.810  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.999   0.600   0.433  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.143  -0.186   1.416  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.560   1.889   0.556  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.507   1.396   0.795  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.123   2.080   1.850  1.00  0.00           O  
HETATM   14  O5  UNL     1      -3.434   2.022  -0.093  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.858  -0.108  -0.746  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.598  -1.328  -1.100  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.670  -1.476   0.383  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.998  -0.543   1.438  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.611   0.890  -0.810  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.075  -0.931  -2.006  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.341  -2.223   0.353  1.00  0.00           H  
HETATM   22  H8  UNL     1       3.086  -2.122  -1.232  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.638   1.278  -0.968  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.034   0.370  -1.652  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.019   2.682   0.182  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.407   1.731  -1.124  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   12   18
CONECT    3    4   19
CONECT    4    5    5    6
CONECT    6    7    8   20
CONECT    7   21   22
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   25
CONECT   12   13   13   14
CONECT   14   26
END
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SMILES for HMDB0028746 (Aspartyl-Alanine)

CC(NC(=O)C(N)CC(O)=O)C(O)=O
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INCHI for HMDB0028746 (Aspartyl-Alanine)

InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Asp-alaHMDB
Aspartate alanine dipeptideHMDB
Aspartate-alanine dipeptideHMDB
AspartylalanineHMDB
D-a DipeptideHMDB
DA dipeptideHMDB
L-Aspartyl-L-alanineHMDB
3-Amino-3-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]propanoateHMDB
Chemical FormulaC7H12N2O5
Average Molecular Weight204.1806
Monoisotopic Molecular Weight204.074621504
IUPAC Name3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
Traditional Name3-amino-3-[(1-carboxyethyl)carbamoyl]propanoic acid
CAS Registry NumberNot Available
SMILES
CC(NC(=O)C(N)CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12N2O5/c1-3(7(13)14)9-6(12)4(8)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChI KeyDVUFTQLHHHJEMK-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty acid
  • Fatty amide
  • N-acyl-amine
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP-4.1Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.7 g/LALOGPS
logP-3.4ALOGPS
logP-4.3ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.83 m³·mol⁻¹ChemAxon
Polarizability18.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.12131661259
DarkChem[M-H]-140.36231661259
DeepCCS[M+H]+141.530932474
DeepCCS[M-H]-137.67230932474
DeepCCS[M-2H]-175.11230932474
DeepCCS[M+Na]+150.6530932474
AllCCS[M+H]+145.032859911
AllCCS[M+H-H2O]+141.532859911
AllCCS[M+NH4]+148.332859911
AllCCS[M+Na]+149.232859911
AllCCS[M-H]-141.032859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-143.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aspartyl-AlanineCC(NC(=O)C(N)CC(O)=O)C(O)=O2848.9Standard polar33892256
Aspartyl-AlanineCC(NC(=O)C(N)CC(O)=O)C(O)=O1619.4Standard non polar33892256
Aspartyl-AlanineCC(NC(=O)C(N)CC(O)=O)C(O)=O1995.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aspartyl-Alanine,1TMS,isomer #1CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O1882.7Semi standard non polar33892256
Aspartyl-Alanine,1TMS,isomer #2CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C1846.8Semi standard non polar33892256
Aspartyl-Alanine,1TMS,isomer #3CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O1884.6Semi standard non polar33892256
Aspartyl-Alanine,1TMS,isomer #4CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C1915.6Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #1CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1907.3Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #2CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O1944.3Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #3CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C1915.5Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #4CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1957.8Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #5CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C1924.4Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #6CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C1998.4Semi standard non polar33892256
Aspartyl-Alanine,2TMS,isomer #7CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2055.7Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #1CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1972.3Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #1CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1967.8Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C1921.3Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C1984.0Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #3CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C1994.8Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #3CC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C2018.4Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #4CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2110.2Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #4CC(NC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2029.4Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #5CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C1995.3Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #5CC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C2016.8Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #6CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2115.8Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #6CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C2037.5Standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #7CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2132.2Semi standard non polar33892256
Aspartyl-Alanine,3TMS,isomer #7CC(C(=O)O)N(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2071.6Standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #1CC(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)C1994.9Semi standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #1CC(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)C2049.2Standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #2CC(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)C2111.4Semi standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #2CC(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)C2092.8Standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #3CC(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)C2131.8Semi standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #3CC(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)C2146.5Standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #4CC(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)C2153.2Semi standard non polar33892256
Aspartyl-Alanine,4TMS,isomer #4CC(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)C2135.2Standard non polar33892256
Aspartyl-Alanine,5TMS,isomer #1CC(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)C2176.2Semi standard non polar33892256
Aspartyl-Alanine,5TMS,isomer #1CC(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)C2176.8Standard non polar33892256
Aspartyl-Alanine,1TBDMS,isomer #1CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O2132.7Semi standard non polar33892256
Aspartyl-Alanine,1TBDMS,isomer #2CC(NC(=O)C(N)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C2112.7Semi standard non polar33892256
Aspartyl-Alanine,1TBDMS,isomer #3CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O2120.9Semi standard non polar33892256
Aspartyl-Alanine,1TBDMS,isomer #4CC(C(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2163.6Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #1CC(NC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2368.2Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #2CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O2408.4Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2393.7Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #4CC(NC(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2406.2Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #5CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2398.2Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #6CC(C(=O)O)N(C(=O)C(CC(=O)O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2448.7Semi standard non polar33892256
Aspartyl-Alanine,2TBDMS,isomer #7CC(NC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2489.3Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #1CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2616.0Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #1CC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2525.6Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #2CC(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)[Si](C)(C)C(C)(C)C2582.2Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #2CC(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)[Si](C)(C)C(C)(C)C2574.4Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #3CC(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)C2667.6Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #3CC(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)C2561.6Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #4CC(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)O2770.3Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #4CC(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)O2573.2Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #5CC(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)C2671.8Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #5CC(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)C2550.7Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #6CC(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)C2762.0Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #6CC(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)C2567.6Standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #7CC(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)C2765.6Semi standard non polar33892256
Aspartyl-Alanine,3TBDMS,isomer #7CC(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)C2596.1Standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)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)C2853.2Semi standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)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)C2774.7Standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #2CC(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)C2987.5Semi standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #2CC(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)C2792.2Standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #3CC(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)C2998.6Semi standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #3CC(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)C2830.2Standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #4CC(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)C3002.7Semi standard non polar33892256
Aspartyl-Alanine,4TBDMS,isomer #4CC(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)C2809.3Standard non polar33892256
Aspartyl-Alanine,5TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)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)C3228.5Semi standard non polar33892256
Aspartyl-Alanine,5TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)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)C3037.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Alanine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9100000000-480367b94b6d80b595172017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Alanine GC-MS (2 TMS) - 70eV, Positivesplash10-000i-9110000000-36e731a0a4e8017636d92017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Aspartyl-Alanine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 10V, Positive-QTOFsplash10-052r-3910000000-993734cd368b18e773c12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 20V, Positive-QTOFsplash10-0076-9300000000-e83c7a640f57c64ca6c02017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 40V, Positive-QTOFsplash10-006x-9000000000-baaa124a531f4eb9d9f82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 10V, Negative-QTOFsplash10-0udr-1980000000-82b9db4d11a2dd2829ce2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 20V, Negative-QTOFsplash10-000i-4910000000-1682ee94e7ccd79e1aa22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 40V, Negative-QTOFsplash10-00du-9200000000-231bcd9172b0f2fcb8db2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 10V, Positive-QTOFsplash10-052u-9420000000-69ac8191ef856e5d12a02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 20V, Positive-QTOFsplash10-00du-9100000000-0871270bfe8b294f45ba2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 40V, Positive-QTOFsplash10-006x-9200000000-860aaa00f84b95e3f0cb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 10V, Negative-QTOFsplash10-0f79-2950000000-40cd9fb5965330a279ae2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 20V, Negative-QTOFsplash10-01pc-8900000000-dcd0ee226f7b170191122021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Aspartyl-Alanine 40V, Negative-QTOFsplash10-000f-9000000000-d620718ef94b9e0bada32021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111802
KNApSAcK IDNot Available
Chemspider ID3865672
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4677380
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Brown SP, Lesage A, Elena B, Emsley L: Probing proton-proton proximities in the solid state: high-resolution two-dimensional 1H-1H double-quantum CRAMPS NMR spectroscopy. J Am Chem Soc. 2004 Oct 20;126(41):13230-1. [PubMed:15479070 ]
  2. Bradley JP, Tripon C, Filip C, Brown SP: Determining relative proton-proton proximities from the build-up of two-dimensional correlation peaks in 1H double-quantum MAS NMR: insight from multi-spin density-matrix simulations. Phys Chem Chem Phys. 2009 Aug 28;11(32):6941-52. doi: 10.1039/b906400a. Epub 2009 Jun 30. [PubMed:19652828 ]
  3. Cheung ST, Lim R: Isolation of gamma-glutamylaspartic acid and alpha-aspartylalanine from pig brain. Biochim Biophys Acta. 1979 Aug 22;586(2):418-24. [PubMed:476146 ]
  4. Sandberg M, Li X, Folestad S, Weber SG, Orwar O: Liquid chromatographic determination of acidic beta-aspartyl and gamma-glutamyl peptides in extracts of rat brain. Anal Biochem. 1994 Feb 15;217(1):48-61. [PubMed:7911284 ]
  5. van der Leij FR, Welling GW: Determination of beta-aspartylpeptidase activity in human faeces by high-performance liquid chromatography using pre-column derivatization with phenyl isothiocyanate. J Chromatogr. 1986 Nov 28;383(1):35-42. [PubMed:3818845 ]
  6. Liang T, Walsh TR: Molecular dynamics simulations of peptide carboxylate hydration. Phys Chem Chem Phys. 2006 Oct 14;8(38):4410-9. Epub 2006 Aug 29. [PubMed:17001408 ]