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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 21:03:27 UTC

Update Date

2021-09-14 15:41:43 UTC

HMDB ID

HMDB0029038

Secondary Accession Numbers

HMDB29038

Metabolite Identification

Common Name

Serylglutamic acid

Description

Serylglutamic acid, also known as L-ser-L-glu or serylglutamate, 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. Serylglutamic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make serylglutamic acid a potential biomarker for the consumption of these foods. Serylglutamic acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Serylglutamic acid.

Structure

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

HMDB0029038
     RDKit          3D
Serylglutamic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1999    2.0630   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.2205    0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4411    0.0019    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7057   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.8090   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.2304   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.0740    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.5069    0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7592   -0.1145    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.4628    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2276   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0610   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    1.2695   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.9709   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.6035    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -2.6498   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.7408   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    2.4237   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.8089    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.2568    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6420    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -1.2020   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.4686    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.0433   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.9890    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.5185    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.1597    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.5702    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.2251   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.5996   -0.9170 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  6
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END


  Mrv1652304062014112D          

 16 15  0  0  0  0            999 V2000
 2502.3014 2502.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.3014 2501.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2501.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0245 2500.1529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2502.3096 2499.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5948 2500.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7373 2499.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5866 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8718 2502.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.4421 2502.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1570 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2502.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2503.7311 2502.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.0163 2503.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029038

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1

> <INCHI_KEY>
LAFKUZYWNCHOHT-WHFBIAKZSA-N

> <FORMULA>
C8H14N2O6

> <MOLECULAR_WEIGHT>
234.208

> <EXACT_MASS>
234.085186179

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49298389407418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-3.61

> <JCHEM_LOGP>
-5.109084844788743

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.973188600545929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.143118595816952

> <JCHEM_PKA_STRONGEST_BASIC>
7.849385712001744

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
50.128800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029038
     RDKit          3D
Serylglutamic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1999    2.0630   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.2205    0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4411    0.0019    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7057   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.8090   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.2304   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.0740    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.5069    0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7592   -0.1145    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.4628    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2276   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0610   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    1.2695   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.9709   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.6035    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -2.6498   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.7408   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    2.4237   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.8089    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.2568    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6420    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -1.2020   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.4686    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.0433   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.9890    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.5185    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.1597    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.5702    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.2251   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.5996   -0.9170 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  6
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  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  C   UNK     0    4670.9634670.779   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    4670.9634669.238   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    4672.3124668.493   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    4673.6434669.261   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    4672.3124666.952   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    4670.9784666.180   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    4669.6444666.952   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0    4673.6434666.180   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    4669.6284671.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    4668.2944670.779   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    4666.9604671.548   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    4665.6254670.779   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    4666.9604673.088   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    4672.2974671.548   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0    4673.6314670.779   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4672.2974673.088   0.000  0.00  0.00           O+0
CONECT    1    2    9   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0029038
HETATM    1  N1  UNL     1      -3.200   2.063  -0.831  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.595   1.221   0.153  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.441   0.002   0.363  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.570  -0.706  -0.808  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.251   0.809  -0.326  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.786   1.230  -1.401  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.510  -0.074   0.468  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.836  -0.507   0.029  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.759  -0.114   1.143  1.00  0.00           C  
HETATM   10  C6  UNL     1       3.181  -0.463   0.871  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.667   0.228  -0.344  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.305  -0.061  -1.495  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.593   1.270  -0.154  1.00  0.00           O  
HETATM   14  C8  UNL     1       0.790  -1.971  -0.179  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.288  -2.603   0.070  1.00  0.00           O  
HETATM   16  O6  UNL     1       1.874  -2.650  -0.630  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.583   2.741  -1.289  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.132   2.424  -0.542  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.466   1.809   1.087  1.00  0.00           H  
HETATM   20  H4  UNL     1      -4.446   0.257   0.763  1.00  0.00           H  
HETATM   21  H5  UNL     1      -2.880  -0.642   1.101  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.426  -1.202  -0.874  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.828  -0.469   1.373  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.075   0.043  -0.886  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.673   0.989   1.253  1.00  0.00           H  
HETATM   26  H10 UNL     1       1.399  -0.519   2.124  1.00  0.00           H  
HETATM   27  H11 UNL     1       3.817  -0.160   1.763  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.294  -1.570   0.776  1.00  0.00           H  
HETATM   29  H13 UNL     1       4.327   2.225  -0.043  1.00  0.00           H  
HETATM   30  H14 UNL     1       1.815  -3.600  -0.917  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    5   19
CONECT    3    4   20   21
CONECT    4   22
CONECT    5    6    6    7
CONECT    7    8   23
CONECT    8    9   14   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   12   12   13
CONECT   13   29
CONECT   14   15   15   16
CONECT   16   30
END

HMDB0029038
     RDKit          3D
Serylglutamic acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.1999    2.0630   -0.8306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    1.2205    0.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4411    0.0019    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.7057   -0.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514    0.8090   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860    1.2304   -1.4006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.0740    0.4684 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360   -0.5069    0.0287 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7592   -0.1145    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -0.4628    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.2276   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0610   -1.4955 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933    1.2695   -0.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -1.9709   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2882   -2.6035    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737   -2.6498   -0.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5831    2.7408   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1316    2.4237   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4661    1.8089    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463    0.2568    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805   -0.6420    1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4262   -1.2020   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -0.4686    1.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    0.0433   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6731    0.9890    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -0.5185    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167   -0.1597    1.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937   -1.5702    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268    2.2251   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146   -3.5996   -0.9170 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
  2  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  8 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  1
  3 20  1  0
  3 21  1  0
  4 22  1  0
  7 23  1  0
  8 24  1  6
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
L-Ser-L-glu	ChEBI
SE	ChEBI
Serinyl-glutamate	ChEBI
Serinyl-glutamic acid	Generator
Serylglutamate	Generator
L-Seryl-L-glutamate	HMDB
L-Seryl-L-glutamic acid	HMDB
N-L-Seryl-L-glutamate	HMDB
N-L-Seryl-L-glutamic acid	HMDB
N-Serylglutamate	HMDB
N-Serylglutamic acid	HMDB
S-e Dipeptide	HMDB
SE dipeptide	HMDB
Ser-glu	HMDB
Serine glutamate dipeptide	HMDB
Serine glutamic acid dipeptide	HMDB
Serine-glutamate dipeptide	HMDB
Serine-glutamic acid dipeptide	HMDB
Serinylglutamate	HMDB
Serinylglutamic acid	HMDB
Seryl-glutamate	HMDB
Seryl-glutamic acid	HMDB
Serylglutamic acid	ChEBI

Chemical Formula

C₈H₁₄N₂O₆

Average Molecular Weight

234.208

Monoisotopic Molecular Weight

234.085186179

IUPAC Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]pentanedioic acid

CAS Registry Number

6403-16-3

SMILES

N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/t4-,5-/m0/s1

InChI Key

LAFKUZYWNCHOHT-WHFBIAKZSA-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
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Alcohol
Amine
Primary alcohol
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

dipeptide (CHEBI:74813 )

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	-5.12	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	62.1 g/L	ALOGPS
logP	-3.6	ALOGPS
logP	-5.1	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	7.85	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	50.13 m³·mol⁻¹	ChemAxon
Polarizability	21.49 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
DeepCCS	[M+H]+	152.415	30932474
DeepCCS	[M-H]-	150.02	30932474
DeepCCS	[M-2H]-	182.965	30932474
DeepCCS	[M+Na]+	158.456	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Serylglutamic acid	N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O	3253.7	Standard polar	33892256
Serylglutamic acid	N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O	1942.8	Standard non polar	33892256
Serylglutamic acid	N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(O)=O	2324.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Serylglutamic acid,1TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2137.8	Semi standard non polar	33892256
Serylglutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2183.5	Semi standard non polar	33892256
Serylglutamic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO	2174.5	Semi standard non polar	33892256
Serylglutamic acid,1TMS,isomer #4	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2205.3	Semi standard non polar	33892256
Serylglutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CCC(=O)O)C(=O)O	2151.2	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2156.0	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #10	C[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2352.6	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2225.4	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2136.1	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #3	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2206.2	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #4	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2144.9	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C	2170.4	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #6	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2231.9	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2139.2	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2227.8	Semi standard non polar	33892256
Serylglutamic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2149.3	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #1	C[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2180.2	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2359.1	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #11	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2203.7	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C	2352.7	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #13	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2225.6	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #14	C[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@@H](CCC(=O)O)C(=O)O	2321.1	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O	2216.8	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2151.8	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C	2218.2	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #5	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2167.5	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #6	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2357.5	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #7	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C	2200.7	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #8	C[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2247.4	Semi standard non polar	33892256
Serylglutamic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C	2154.7	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2232.1	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #1	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2258.8	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2325.3	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2399.0	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2358.9	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2360.6	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2195.2	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #2	C[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2219.0	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2380.8	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2364.2	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2217.6	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #4	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2309.2	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2376.4	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #5	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2334.1	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2230.8	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #6	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2281.1	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2363.9	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #7	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2380.6	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2374.0	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2337.8	Standard non polar	33892256
Serylglutamic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2231.7	Semi standard non polar	33892256
Serylglutamic acid,4TMS,isomer #9	C[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2258.1	Standard non polar	33892256
Serylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2326.1	Semi standard non polar	33892256
Serylglutamic acid,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2374.3	Standard non polar	33892256
Serylglutamic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2228.0	Semi standard non polar	33892256
Serylglutamic acid,5TMS,isomer #2	C[Si](C)(C)N[C@@H](CO[Si](C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2325.0	Standard non polar	33892256
Serylglutamic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2374.6	Semi standard non polar	33892256
Serylglutamic acid,5TMS,isomer #3	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2417.8	Standard non polar	33892256
Serylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2401.6	Semi standard non polar	33892256
Serylglutamic acid,5TMS,isomer #4	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2393.1	Standard non polar	33892256
Serylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2374.1	Semi standard non polar	33892256
Serylglutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2395.9	Standard non polar	33892256
Serylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2423.5	Semi standard non polar	33892256
Serylglutamic acid,6TMS,isomer #1	C[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2433.7	Standard non polar	33892256
Serylglutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2401.0	Semi standard non polar	33892256
Serylglutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)O	2443.4	Semi standard non polar	33892256
Serylglutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CO	2424.5	Semi standard non polar	33892256
Serylglutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2465.4	Semi standard non polar	33892256
Serylglutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H](N)CO)[C@@H](CCC(=O)O)C(=O)O	2420.9	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2625.1	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N([C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2804.6	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2686.6	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2607.0	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O	2638.0	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2612.5	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@@H](N)CO)C(=O)O[Si](C)(C)C(C)(C)C	2636.9	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2690.4	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2633.6	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2678.4	Semi standard non polar	33892256
Serylglutamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2631.7	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2846.4	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3061.0	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2918.9	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3031.2	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2912.5	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@@H](CCC(=O)O)C(=O)O	3012.3	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2870.5	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2847.9	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2861.8	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.0	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3016.2	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2882.9	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2889.4	Semi standard non polar	33892256
Serylglutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H](N)CO)[Si](C)(C)C(C)(C)C	2840.6	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3084.0	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2954.0	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3257.3	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3044.2	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3243.7	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3022.6	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3050.7	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](N)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2941.9	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3269.6	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.1	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3098.3	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2973.0	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3245.4	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2997.0	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3089.6	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2956.1	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3238.3	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3026.3	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)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	3261.8	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)[C@H](CO)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	3021.0	Standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3102.6	Semi standard non polar	33892256
Serylglutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N[C@@H](CO)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2958.5	Standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)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	3462.8	Semi standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N[C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)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	3174.4	Standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3272.7	Semi standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N[C@@H](CO[Si](C)(C)C(C)(C)C)C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3125.9	Standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)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	3465.4	Semi standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=O)O[Si](C)(C)C(C)(C)C)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	3208.7	Standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=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	3452.5	Semi standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@@H](C(=O)N([C@@H](CCC(=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	3196.8	Standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3448.2	Semi standard non polar	33892256
Serylglutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)[C@H](CO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3219.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Serylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Serylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 10V, Positive-QTOF	splash10-02ti-6690000000-53c925531ffd53325f3a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 20V, Positive-QTOF	splash10-03di-9820000000-2787f5f53c7dafbaef5f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 40V, Positive-QTOF	splash10-0gvo-9300000000-9c3367aac79045071a6e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 10V, Negative-QTOF	splash10-00m0-0590000000-ccb63572b0af81452584	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 20V, Negative-QTOF	splash10-00rj-3930000000-943b318c1b29fca8b988	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 40V, Negative-QTOF	splash10-0btc-9400000000-e5cedfbcab4fe9390a7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 10V, Negative-QTOF	splash10-017i-0890000000-83cf9647733ffdb0b5fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 20V, Negative-QTOF	splash10-0ufr-0900000000-35cd161e777bdb166829	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 40V, Negative-QTOF	splash10-0udi-4900000000-e1e646059b8aae1e34ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 10V, Positive-QTOF	splash10-000j-0890000000-213aa6ddadea625e6ecc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 20V, Positive-QTOF	splash10-03ea-9810000000-c5162d10df0e0e389e5f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Serylglutamic acid 40V, Positive-QTOF	splash10-08mu-9000000000-357c149717cb2d2dac4d	2021-09-24	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

FDB112046

KNApSAcK ID

Not Available

Chemspider ID

5386361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7023503

PDB ID

Not Available

ChEBI ID

74813

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

Morii H, Saiki M, Konakahara T, Ishimura M: Peripheral region for core cross-beta plays important role in amyloidogenicity. Biochem Biophys Res Commun. 2006 Apr 14;342(3):808-16. Epub 2006 Feb 14. [PubMed:16499867 ]

Showing metabocard for Serylglutamic acid (HMDB0029038)

MOL for HMDB0029038 (Serylglutamic acid)

3D MOL for HMDB0029038 (Serylglutamic acid)

3D SDF for HMDB0029038 (Serylglutamic acid)

3D-SDF for HMDB0029038 (Serylglutamic acid)

PDB for HMDB0029038 (Serylglutamic acid)

3D PDB for HMDB0029038 (Serylglutamic acid)

SMILES for HMDB0029038 (Serylglutamic acid)

INCHI for HMDB0029038 (Serylglutamic acid)

Structure for HMDB0029038 (Serylglutamic acid)

3D Structure for HMDB0029038 (Serylglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra