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Showing metabocard for Aspartyl-Glycine (HMDB0028753)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-06 21:02:21 UTC
Update Date2023-02-21 17:18:35 UTC
HMDB IDHMDB0028753
Secondary Accession Numbers
  • HMDB28753
Metabolite Identification
Common NameAspartyl-Glycine
DescriptionAspartyl-Glycine is a dipeptide composed of aspartate and glycine. 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?1676999915
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0028753 (Aspartyl-Glycine)


  Mrv1652304062013292D          

 13 12  0  0  0  0            999 V2000
    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
    7.2849    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0028753 (Aspartyl-Glycine)

HMDB0028753
     RDKit          3D
Aspartyl-Glycine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.9756    0.2838    1.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -0.4646    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.0558   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.1606    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.6926    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.2151   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.3265   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.8941   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.4482    0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.6148   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.7201   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.7656   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -0.7435   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.0457    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -0.3637    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.5533    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.4856   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    1.1419   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    1.0177   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.9279    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1909    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.1660   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.0625   -1.0294 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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0028753 (Aspartyl-Glycine)


  Mrv1652304062013292D          

 13 12  0  0  0  0            999 V2000
    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
    7.2849    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0028753

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)

> <INCHI_KEY>
JHFNSBBHKSZXKB-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.96083344017545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.45

> <JCHEM_LOGP>
-4.853068010091513

> <ALOGPS_LOGS>
-0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.707148373168025

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9720779237683987

> <JCHEM_PKA_STRONGEST_BASIC>
8.526778715272965

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
39.336200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-3-(carboxymethylcarbamoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0028753 (Aspartyl-Glycine)

HMDB0028753
     RDKit          3D
Aspartyl-Glycine
 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.9756    0.2838    1.5493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -0.4646    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    0.0558   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3360   -0.1606    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453   -0.6926    1.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.2151   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731   -0.3265   -0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.8941   -1.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3765    0.4482    0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.6148   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804   -0.7201   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -1.7656   -0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -0.7435   -0.9322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    1.0457    1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -0.3637    2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -1.5533    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -0.4856   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    1.1419   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0535    1.0177   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792    0.9279    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1909    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.1660   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    0.0625   -1.0294 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  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  6 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for HMDB0028753 (Aspartyl-Glycine)

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  N   UNK     0      12.265   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.931   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       9.597   2.461   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0028753 (Aspartyl-Glycine)

COMPND    HMDB0028753
HETATM    1  N1  UNL     1      -0.976   0.284   1.549  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.942  -0.465   0.312  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.062   0.056  -0.568  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.336  -0.161   0.157  1.00  0.00           C  
HETATM    5  O1  UNL     1      -3.345  -0.693   1.289  1.00  0.00           O  
HETATM    6  O2  UNL     1      -4.555   0.215  -0.387  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.373  -0.327  -0.302  1.00  0.00           C  
HETATM    8  O3  UNL     1       0.624  -0.894  -1.385  1.00  0.00           O  
HETATM    9  N2  UNL     1       1.377   0.448   0.317  1.00  0.00           N  
HETATM   10  C5  UNL     1       2.704   0.615  -0.259  1.00  0.00           C  
HETATM   11  C6  UNL     1       3.380  -0.720  -0.403  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.797  -1.766  -0.048  1.00  0.00           O  
HETATM   13  O5  UNL     1       4.643  -0.744  -0.932  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.680   1.046   1.474  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.269  -0.364   2.298  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.091  -1.553   0.522  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.118  -0.486  -1.521  1.00  0.00           H  
HETATM   18  H5  UNL     1      -1.905   1.142  -0.674  1.00  0.00           H  
HETATM   19  H6  UNL     1      -5.054   1.018  -0.086  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.179   0.928   1.222  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.344   1.191   0.438  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.680   1.166  -1.219  1.00  0.00           H  
HETATM   23  H10 UNL     1       5.230   0.062  -1.029  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3    7   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6   19
CONECT    7    8    8    9
CONECT    9   10   20
CONECT   10   11   21   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for HMDB0028753 (Aspartyl-Glycine)

NC(CC(O)=O)C(=O)NCC(O)=O
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INCHI for HMDB0028753 (Aspartyl-Glycine)

InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Asp-glyHMDB
Aspartate glycine dipeptideHMDB
Aspartate-glycine dipeptideHMDB
AspartylglycineHMDB
D-g DipeptideHMDB
DG DipeptideHMDB
L-Aspartyl-L-glycineHMDB
3-Amino-3-[(carboxymethyl)-C-hydroxycarbonimidoyl]propanoateHMDB
H-Asp(gly)-OHHMDB
Chemical FormulaC6H10N2O5
Average Molecular Weight190.154
Monoisotopic Molecular Weight190.05897144
IUPAC Name3-amino-3-[(carboxymethyl)carbamoyl]propanoic acid
Traditional Name3-amino-3-(carboxymethylcarbamoyl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(O)=O)C(=O)NCC(O)=O
InChI Identifier
InChI=1S/C6H10N2O5/c7-3(1-4(9)10)6(13)8-2-5(11)12/h3H,1-2,7H2,(H,8,13)(H,9,10)(H,11,12)
InChI KeyJHFNSBBHKSZXKB-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
  • 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-4.67Extrapolated
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility28.4 g/LALOGPS
logP-3.4ALOGPS
logP-4.9ChemAxon
logS-0.83ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)8.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area129.72 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability16.96 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]+142.75631661259
DarkChem[M-H]-137.22931661259
DeepCCS[M+H]+136.97530932474
DeepCCS[M-H]-133.14830932474
DeepCCS[M-2H]-170.73330932474
DeepCCS[M+Na]+146.27130932474
AllCCS[M+H]+140.632859911
AllCCS[M+H-H2O]+137.032859911
AllCCS[M+NH4]+144.032859911
AllCCS[M+Na]+145.032859911
AllCCS[M-H]-136.232859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-138.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.0 minutes32390414
Predicted by Siyang on May 30, 20229.2027 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid381.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid461.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid290.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid39.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid67.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid286.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid222.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)848.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid560.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid737.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid198.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid267.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate651.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA512.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water406.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Aspartyl-GlycineNC(CC(O)=O)C(=O)NCC(O)=O2731.8Standard polar33892256
Aspartyl-GlycineNC(CC(O)=O)C(=O)NCC(O)=O1585.6Standard non polar33892256
Aspartyl-GlycineNC(CC(O)=O)C(=O)NCC(O)=O2111.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Aspartyl-Glycine,1TMS,isomer #1C[Si](C)(C)OC(=O)CC(N)C(=O)NCC(=O)O1894.4Semi standard non polar33892256
Aspartyl-Glycine,1TMS,isomer #2C[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O1857.1Semi standard non polar33892256
Aspartyl-Glycine,1TMS,isomer #3C[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O1901.9Semi standard non polar33892256
Aspartyl-Glycine,1TMS,isomer #4C[Si](C)(C)N(CC(=O)O)C(=O)C(N)CC(=O)O1909.4Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O[Si](C)(C)C1948.9Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O1973.1Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #3C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O)[Si](C)(C)C1929.5Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #4C[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O[Si](C)(C)C1971.2Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #5C[Si](C)(C)OC(=O)CN(C(=O)C(N)CC(=O)O)[Si](C)(C)C1933.0Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #6C[Si](C)(C)N(C(CC(=O)O)C(=O)NCC(=O)O)[Si](C)(C)C2080.7Semi standard non polar33892256
Aspartyl-Glycine,2TMS,isomer #7C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C2008.7Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C2001.3Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #1C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C1988.4Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1923.7Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #2C[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1987.4Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2144.6Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2021.2Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2010.9Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #4C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C2036.8Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #5C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2135.7Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #5C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2067.4Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2005.8Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #6C[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2032.6Standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2139.4Semi standard non polar33892256
Aspartyl-Glycine,3TMS,isomer #7C[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C2099.4Standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2134.2Semi standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #1C[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2102.7Standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C1997.8Semi standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #2C[Si](C)(C)NC(CC(=O)O[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C2051.5Standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2134.2Semi standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #3C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2141.7Standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #4C[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2151.0Semi standard non polar33892256
Aspartyl-Glycine,4TMS,isomer #4C[Si](C)(C)OC(=O)CN(C(=O)C(CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2142.3Standard non polar33892256
Aspartyl-Glycine,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2176.1Semi standard non polar33892256
Aspartyl-Glycine,5TMS,isomer #1C[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2172.3Standard non polar33892256
Aspartyl-Glycine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)NCC(=O)O2156.9Semi standard non polar33892256
Aspartyl-Glycine,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O2137.3Semi standard non polar33892256
Aspartyl-Glycine,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O2152.6Semi standard non polar33892256
Aspartyl-Glycine,1TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(N)CC(=O)O2171.7Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(N)CC(=O)O[Si](C)(C)C(C)(C)C2405.6Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O2450.1Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2423.1Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2439.1Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C2428.9Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(CC(=O)O)C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C2520.5Semi standard non polar33892256
Aspartyl-Glycine,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2471.3Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2635.1Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C2540.0Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.1Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)CC(N)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2566.4Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2787.6Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)NCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2572.9Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2686.0Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C2557.9Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2779.9Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2595.2Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2683.7Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(CC(=O)O)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2570.8Standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2783.9Semi standard non polar33892256
Aspartyl-Glycine,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C(CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2617.0Standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=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)C2988.8Semi standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CNC(=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)C2799.4Standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2859.4Semi standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2764.7Standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3004.9Semi standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2828.3Standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN(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)C2999.5Semi standard non polar33892256
Aspartyl-Glycine,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)CN(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)C2826.5Standard non polar33892256
Aspartyl-Glycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=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)C3210.0Semi standard non polar33892256
Aspartyl-Glycine,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)N(CC(=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)C3021.9Standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB111808
KNApSAcK IDNot Available
Chemspider ID267283
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound302429
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. 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 ]
  2. Collinder E, Lindholm A, Midtvedt T, Norin E: Six intestinal microflora-associated characteristics in sport horses. Equine Vet J. 2000 May;32(3):222-7. [PubMed:10836477 ]
  3. Collinder E, Berge GN, Gronvold B, Lindholm A, Midtved T, Norin E: Influence of bacitracin on microbial functions in the gastrointestinal tract of horses. Equine Vet J. 2000 Jul;32(4):345-50. [PubMed:10952385 ]
  4. Norin KE: Influence of antibiotics on some intestinal microflora associated characteristics. Anaerobe. 1997 Apr-Jun;3(2-3):145-8. [PubMed:16887579 ]
  5. Varga V, Janaky R, Saransaari P, Oja SS: Endogenous gamma-L-glutamyl and beta-L-aspartyl peptides and excitatory aminoacidergic neurotransmission in the brain. Neuropeptides. 1994 Jul;27(1):19-26. [PubMed:7969817 ]
  6. Sovago I, Farkas E, Bertalan C, Lebkiri A, Kowalik-Jankowska T, Kozlowski H: Copper(II) complexes of dipeptides containing aspartyl, glutamyl, and histidyl residues in the side chain. J Inorg Biochem. 1993 Sep;51(4):715-26. [PubMed:7902418 ]
  7. Collinder E, Cardona ME, Kozakova H, Norin E, Stern S, Midtvedt T: Biochemical intestinal parameters in pigs reared outdoors and indoors, and in germ-free pigs. J Vet Med A Physiol Pathol Clin Med. 2002 May;49(4):203-9. [PubMed:12069263 ]
  8. Bagriantseva OV, Kalamkarova LI, Rokutova AV, Aznametova GK, Idrisova RS: [The diagnosis of intestinal dysbacteriosis by the spectrum of fecal amino acids]. Zh Mikrobiol Epidemiol Immunobiol. 1999 Jul-Aug;(4):67-9. [PubMed:10852057 ]
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