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Showing metabocard for Glutamic acid diethyl ester (HMDB0252807)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 10:53:11 UTC
Update Date2021-09-26 23:05:38 UTC
HMDB IDHMDB0252807
Secondary Accession NumbersNone
Metabolite Identification
Common NameGlutamic acid diethyl ester
DescriptionDiethyl 2-aminopentanedioate, also known as glutamic acid diethyl ester, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Diethyl 2-aminopentanedioate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glutamic acid diethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glutamic acid diethyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0252807 (Glutamic acid diethyl ester)


  Mrv1652309112112542D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
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3D MOL for HMDB0252807 (Glutamic acid diethyl ester)

HMDB0252807
     RDKit          3D
Glutamic acid diethyl ester
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8321    0.3603   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -1.0456   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -1.1479    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.6689   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.1244   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7156    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.6509    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.7144    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.1003    1.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.4996    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.4717   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.7032   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.8989   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -0.5560   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    0.4368   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.6743   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.0643    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -1.6577   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.4932    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.9501   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.4499    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.4685    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.8602    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -0.0066    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.7124    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    2.1115    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -2.0158   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.4247   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.5471   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -1.1665   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.6471    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END
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3D SDF for HMDB0252807 (Glutamic acid diethyl ester)


  Mrv1652309112112542D          

 14 13  0  0  0  0            999 V2000
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252807

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC(N)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3

> <INCHI_KEY>
HERPVHLYIHBEFW-UHFFFAOYSA-N

> <FORMULA>
C9H17NO4

> <MOLECULAR_WEIGHT>
203.238

> <EXACT_MASS>
203.115758031

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.75257048524708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,5-diethyl 2-aminopentanedioate

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
0.07354200166666666

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.382375668761056

> <JCHEM_POLAR_SURFACE_AREA>
78.62

> <JCHEM_REFRACTIVITY>
50.323100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-diethyl 2-aminopentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252807 (Glutamic acid diethyl ester)

HMDB0252807
     RDKit          3D
Glutamic acid diethyl ester
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.8321    0.3603   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4206   -1.0456   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -1.1479    0.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0260   -0.6689   -0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.1244   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385   -0.7156    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    0.6509    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    0.7144    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    2.1003    1.8005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225    0.4996    0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    1.4717   -0.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -0.7032   -0.3593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306   -0.8989   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276   -0.5560   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9347    0.4368   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.6743   -1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    1.0643    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640   -1.6577   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.4932    0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.9501   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.4499    1.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    1.4685    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9823    0.8602    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -0.0066    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895    2.7124    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    2.1115    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -2.0158   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -0.4247   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8469    0.5471   -1.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4836   -1.1665   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.6471    0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 13 27  1  0
 13 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END
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PDB for HMDB0252807 (Glutamic acid diethyl ester)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.908   7.645   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0252807 (Glutamic acid diethyl ester)

COMPND    HMDB0252807
HETATM    1  C1  UNL     1       4.832   0.360  -0.551  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.421  -1.046  -0.275  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.145  -1.148   0.329  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.026  -0.669  -0.288  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.196  -0.124  -1.432  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.638  -0.716   0.230  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.308   0.651   0.768  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.102   0.714   1.317  1.00  0.00           C  
HETATM    9  N1  UNL     1      -1.253   2.100   1.801  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.122   0.500   0.269  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.833   1.472  -0.088  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.364  -0.703  -0.359  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.331  -0.899  -1.353  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.728  -0.556  -0.829  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.935   0.437  -0.402  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.652   0.674  -1.606  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.373   1.064   0.170  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.464  -1.658  -1.195  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.141  -1.493   0.441  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.092  -0.950  -0.574  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.496  -1.450   1.027  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.460   1.468   0.044  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.982   0.860   1.649  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.200  -0.007   2.128  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.489   2.712   0.976  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.070   2.111   2.475  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.369  -2.016  -1.528  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.109  -0.425  -2.310  1.00  0.00           H  
HETATM   29  H15 UNL     1      -4.847   0.547  -1.047  1.00  0.00           H  
HETATM   30  H16 UNL     1      -5.484  -1.166  -1.330  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.678  -0.647   0.260  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25   26
CONECT   10   11   11   12
CONECT   12   13
CONECT   13   14   27   28
CONECT   14   29   30   31
END
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SMILES for HMDB0252807 (Glutamic acid diethyl ester)

CCOC(=O)CCC(N)C(=O)OCC
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INCHI for HMDB0252807 (Glutamic acid diethyl ester)

InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Diethyl 2-aminopentanedioic acidGenerator
Glutamic acid diethyl esterMeSH
Glutamic acid diethyl ester hydrochlorideMeSH
Glutamic acid diethyl ester hydrochloride, (D)-isomerMeSH
Glutamyl diethyl esterMeSH
L-Glutamate diethylesterMeSH
Glutamate diethyl esterGenerator
Chemical FormulaC9H17NO4
Average Molecular Weight203.238
Monoisotopic Molecular Weight203.115758031
IUPAC Name1,5-diethyl 2-aminopentanedioate
Traditional Name1,5-diethyl 2-aminopentanedioate
CAS Registry NumberNot Available
SMILES
CCOC(=O)CCC(N)C(=O)OCC
InChI Identifier
InChI=1S/C9H17NO4/c1-3-13-8(11)6-5-7(10)9(12)14-4-2/h7H,3-6,10H2,1-2H3
InChI KeyHERPVHLYIHBEFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • Alpha-amino acid ester
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Carboxylic acid ester
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.27ALOGPS
logP0.074ChemAxon
logS-0.78ALOGPS
pKa (Strongest Basic)7.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.62 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity50.32 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+145.43130932474
DeepCCS[M-H]-143.02530932474
DeepCCS[M-2H]-178.75830932474
DeepCCS[M+Na]+154.14630932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+152.932859911
AllCCS[M-H]-148.132859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-151.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Glutamic acid diethyl esterCCOC(=O)CCC(N)C(=O)OCC2239.4Standard polar33892256
Glutamic acid diethyl esterCCOC(=O)CCC(N)C(=O)OCC1457.8Standard non polar33892256
Glutamic acid diethyl esterCCOC(=O)CCC(N)C(=O)OCC1440.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Glutamic acid diethyl ester,1TMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C)C(=O)OCC1560.0Semi standard non polar33892256
Glutamic acid diethyl ester,1TMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C)C(=O)OCC1590.3Standard non polar33892256
Glutamic acid diethyl ester,1TMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C)C(=O)OCC2098.6Standard polar33892256
Glutamic acid diethyl ester,2TMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C)[Si](C)(C)C1785.0Semi standard non polar33892256
Glutamic acid diethyl ester,2TMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C)[Si](C)(C)C1690.1Standard non polar33892256
Glutamic acid diethyl ester,2TMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C)[Si](C)(C)C1993.3Standard polar33892256
Glutamic acid diethyl ester,1TBDMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OCC1764.7Semi standard non polar33892256
Glutamic acid diethyl ester,1TBDMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OCC1779.7Standard non polar33892256
Glutamic acid diethyl ester,1TBDMS,isomer #1CCOC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OCC2194.9Standard polar33892256
Glutamic acid diethyl ester,2TBDMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2196.0Semi standard non polar33892256
Glutamic acid diethyl ester,2TBDMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2080.5Standard non polar33892256
Glutamic acid diethyl ester,2TBDMS,isomer #1CCOC(=O)CCC(C(=O)OCC)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2205.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Glutamic acid diethyl ester GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9700000000-4daeed24dc7fc3642a872021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Glutamic acid diethyl ester GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 10V, Positive-QTOFsplash10-0uei-3930000000-84ba79f25edf634a5cd02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 20V, Positive-QTOFsplash10-0gwr-8900000000-7e20c1d51dd07dbfa57a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 40V, Positive-QTOFsplash10-0a4i-9100000000-9b17bdc6a5cf73b45c2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 10V, Negative-QTOFsplash10-0r00-0930000000-b7665e3c502f1d4dda602021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 20V, Negative-QTOFsplash10-08g0-3900000000-926317b6523141816b742021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Glutamic acid diethyl ester 40V, Negative-QTOFsplash10-0ul0-9300000000-865917423856ad9eee412021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID361320
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound408343
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]