Showing metabocard for Glycyl-L-aspartate (MMDBc0049938)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:46:40 UTC
Update Date2024-04-30 20:41:02 UTC
Metabolite IDMMDBc0049938
Metabolite Identification
Common NameGlycyl-L-aspartate
DescriptionGlycyl-Aspartate is a dipeptide composed of glycine and aspartate. 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9250f9cda8>


  Mrv1652304062013412D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f9250f9cda8>

HMDB0252825
     RDKit          3D
Glycyl-L-aspartic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6491   -0.7609    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.8895   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.1174    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.5346    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.0835   -0.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    0.6839   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.2090   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.2491    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -2.2736    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.1129    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    1.6627   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.7111   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.5087   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.8836    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.2895    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9540   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -0.5040   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.6106   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    1.2021    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    0.4058    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.6569   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.6273    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    3.5129   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9250f9cda8>


  Mrv1652304062013412D          

 13 12  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.0789    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
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0049938

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
SCCPDJAQCXWPTF-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.57793804866539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-3.53

> <JCHEM_LOGP>
-4.667021653834278

> <ALOGPS_LOGS>
-0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.078398445546318

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1682134241620847

> <JCHEM_PKA_STRONGEST_BASIC>
8.13989615951644

> <JCHEM_POLAR_SURFACE_AREA>
129.72

> <JCHEM_REFRACTIVITY>
39.336200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminoacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9250f9cda8>

HMDB0252825
     RDKit          3D
Glycyl-L-aspartic acid
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.6491   -0.7609    0.7478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6557   -0.8895   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486   -0.1174    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.5346    1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2988   -0.0835   -0.6746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    0.6839   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -0.2090   -0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.2491    0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1548   -2.2736    0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.1129    2.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    1.6627   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4532    1.7111   -2.3610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319    2.5087   -1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -0.8836    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -0.2895    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -1.9540   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -0.5040   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.6106   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    1.2021    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    0.4058    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3322   -0.6569   -1.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -0.6273    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    3.5129   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 13 23  1  0
M  END
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PDB for #<Metabolite:0x00007f9250f9cda8>

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       1.953   2.667   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.286   4.977   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.287   2.667   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.287   5.747   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.620   5.747   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   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    5   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 #<Metabolite:0x00007f9250f9cda8>

COMPND    HMDB0252825
HETATM    1  N1  UNL     1       3.649  -0.761   0.748  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.656  -0.890  -0.220  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.449  -0.117   0.141  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.475   0.535   1.240  1.00  0.00           O  
HETATM    5  N2  UNL     1       0.299  -0.084  -0.675  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.843   0.684  -0.271  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.073  -0.209  -0.106  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.816  -1.249   0.928  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.155  -2.274   0.553  1.00  0.00           O  
HETATM   10  O3  UNL     1      -2.274  -1.113   2.242  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.159   1.663  -1.332  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.453   1.711  -2.361  1.00  0.00           O  
HETATM   13  O5  UNL     1      -2.232   2.509  -1.166  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.412  -0.884   1.733  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.523  -0.290   0.518  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.396  -1.954  -0.427  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.055  -0.504  -1.202  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.285  -0.611  -1.558  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.678   1.202   0.697  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.910   0.406   0.295  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.332  -0.657  -1.086  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.152  -0.627   2.442  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.120   3.513  -1.132  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4    4    5
CONECT    5    6   18
CONECT    6    7   11   19
CONECT    7    8   20   21
CONECT    8    9    9   10
CONECT   10   22
CONECT   11   12   12   13
CONECT   13   23
END
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SMILES for #<Metabolite:0x00007f9250f9cda8>

NCC(=O)NC(CC(O)=O)C(O)=O
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INCHI for #<Metabolite:0x00007f9250f9cda8>

InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
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Synonyms
ValueSource
Glycyl-aspartic acidGenerator
g-D DipeptideHMDB
GD DipeptideHMDB
Gly-aspHMDB
Glycine aspartate dipeptideHMDB
Glycine-aspartate dipeptideHMDB
GlycylaspartateHMDB
L-Glycyl-L-aspartateHMDB
2-[(2-Amino-1-hydroxyethylidene)amino]butanedioateHMDB
Molecular FormulaC6H10N2O5
Average Mass190.154
Monoisotopic Mass190.05897144
IUPAC Name2-(2-aminoacetamido)butanedioic acid
Traditional Name2-(2-aminoacetamido)butanedioic acid
CAS Registry NumberNot Available
SMILES
NCC(=O)NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
InChI KeySCCPDJAQCXWPTF-UHFFFAOYSA-N