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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:10:31 UTC

Update Date

2022-11-23 22:25:18 UTC

HMDB ID

HMDB0253007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Aspartic acid 4-benzyl ester

Description

2-amino-4-(benzyloxy)-4-oxobutanoic acid belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic 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 2-amino-4-(benzyloxy)-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-aspartic acid 4-benzyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Aspartic acid 4-benzyl 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

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

HMDB0253007
     RDKit          3D
H-Asp(OBzl)-OH
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.9384    0.3595   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8275    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6940    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4146   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3307   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.2505   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0097   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1605   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.0581    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.2099    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.4692    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.5728   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.4199   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.1198    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -2.1227    2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.2849    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.1026   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.8398    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.7078   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.1617    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.5994    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.8826   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.8814   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1471    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.1176    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5893    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7775   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.5127   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    0.5931    2.1582 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
M  END


  Mrv1652309112113102D          

 16 16  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  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
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253007

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC(=O)OCC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)

> <INCHI_KEY>
VGALFAWDSNRXJK-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39339597035513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(benzyloxy)-4-oxobutanoic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-1.611419096929253

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9748723536873642

> <JCHEM_PKA_STRONGEST_BASIC>
8.599779602719025

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
55.91440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(benzyloxy)-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253007
     RDKit          3D
H-Asp(OBzl)-OH
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.9384    0.3595   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8275    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6940    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4146   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3307   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.2505   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0097   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1605   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.0581    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.2099    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.4692    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.5728   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.4199   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.1198    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -2.1227    2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.2849    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.1026   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.8398    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.7078   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.1617    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.5994    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.8826   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.8814   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1471    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.1176    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5893    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7775   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.5127   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    0.5931    2.1582 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
M  END

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      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.336   5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.668   6.930   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0253007
HETATM    1  N1  UNL     1      -3.938   0.360  -0.411  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.498  -0.827   0.257  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.103  -0.694   0.808  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.109  -0.415  -0.263  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.549  -0.331  -1.438  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.234  -0.251  -0.015  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.091   0.010  -1.093  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.502   0.160  -0.661  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.922   0.058   0.641  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.268   0.210   0.989  1.00  0.00           C  
HETATM   11  C8  UNL     1       5.213   0.469   0.018  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.794   0.573  -1.292  1.00  0.00           C  
HETATM   13  C10 UNL     1       3.455   0.420  -1.624  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.395  -1.120   1.396  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.181  -2.123   2.114  1.00  0.00           O  
HETATM   16  O4  UNL     1      -5.459  -0.285   1.656  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.298   0.103  -1.363  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.708   0.840   0.095  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.558  -1.708  -0.419  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.126   0.162   1.532  1.00  0.00           H  
HETATM   21  H5  UNL     1      -1.865  -1.599   1.380  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.048  -0.883  -1.765  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.824   0.881  -1.691  1.00  0.00           H  
HETATM   24  H8  UNL     1       2.160  -0.147   1.393  1.00  0.00           H  
HETATM   25  H9  UNL     1       4.534   0.118   2.031  1.00  0.00           H  
HETATM   26  H10 UNL     1       6.270   0.589   0.285  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.560   0.777  -2.036  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.179   0.513  -2.682  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.267   0.593   2.158  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3   14   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   22   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
CONECT   14   15   15   16
CONECT   16   29
END

HMDB0253007
     RDKit          3D
H-Asp(OBzl)-OH
 29 29  0  0  0  0  0  0  0  0999 V2000
   -3.9384    0.3595   -0.4114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8275    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034   -0.6940    0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4146   -0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5487   -0.3307   -1.4378 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -0.2505   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0911    0.0097   -1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.1605   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9223    0.0581    0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    0.2099    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.4692    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7943    0.5728   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    0.4199   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3953   -1.1198    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807   -2.1227    2.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.2849    1.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975    0.1026   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.8398    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5577   -1.7078   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.1617    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655   -1.5994    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -0.8826   -1.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    0.8814   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -0.1471    1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337    0.1176    2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699    0.5893    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7775   -2.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.5127   -2.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2668    0.5931    2.1582 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 13  8  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Amino-4-(benzyloxy)-4-oxobutanoate	Generator

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.228

Monoisotopic Molecular Weight

223.084457903

IUPAC Name

2-amino-4-(benzyloxy)-4-oxobutanoic acid

Traditional Name

2-amino-4-(benzyloxy)-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

NC(CC(=O)OCC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)

InChI Key

VGALFAWDSNRXJK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Aspartic acid and derivatives

Alternative Parents

Substituents

Aspartic acid or derivatives
Alpha-amino acid
Benzyloxycarbonyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Carboxylic acid ester
Amino acid
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.97	ChemAxon
pKa (Strongest Basic)	8.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	55.91 m³·mol⁻¹	ChemAxon
Polarizability	22.39 Å³	ChemAxon
Number of Rings	1	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]+	141.202	30932474
DeepCCS	[M-H]-	138.266	30932474
DeepCCS	[M-2H]-	174.541	30932474
DeepCCS	[M+Na]+	150.079	30932474
AllCCS	[M+H]+	149.8	32859911
AllCCS	[M+H-H2O]+	146.1	32859911
AllCCS	[M+NH4]+	153.1	32859911
AllCCS	[M+Na]+	154.1	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
H-Asp(OBzl)-OH	NC(CC(=O)OCC1=CC=CC=C1)C(O)=O	3241.1	Standard polar	33892256
H-Asp(OBzl)-OH	NC(CC(=O)OCC1=CC=CC=C1)C(O)=O	1795.1	Standard non polar	33892256
H-Asp(OBzl)-OH	NC(CC(=O)OCC1=CC=CC=C1)C(O)=O	2076.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
H-Asp(OBzl)-OH,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2016.5	Semi standard non polar	33892256
H-Asp(OBzl)-OH,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2013.1	Standard non polar	33892256
H-Asp(OBzl)-OH,2TMS,isomer #1	C[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C	2472.6	Standard polar	33892256
H-Asp(OBzl)-OH,2TMS,isomer #2	C[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2193.1	Semi standard non polar	33892256
H-Asp(OBzl)-OH,2TMS,isomer #2	C[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2088.5	Standard non polar	33892256
H-Asp(OBzl)-OH,2TMS,isomer #2	C[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C	2664.3	Standard polar	33892256
H-Asp(OBzl)-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2205.7	Semi standard non polar	33892256
H-Asp(OBzl)-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2122.3	Standard non polar	33892256
H-Asp(OBzl)-OH,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C)[Si](C)(C)C	2411.1	Standard polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2445.4	Semi standard non polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2414.3	Standard non polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC(=O)OCC1=CC=CC=C1)C(=O)O[Si](C)(C)C(C)(C)C	2709.2	Standard polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2637.6	Semi standard non polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2474.4	Standard non polar	33892256
H-Asp(OBzl)-OH,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(CC(=O)OCC1=CC=CC=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2800.0	Standard polar	33892256
H-Asp(OBzl)-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2865.2	Semi standard non polar	33892256
H-Asp(OBzl)-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2691.5	Standard non polar	33892256
H-Asp(OBzl)-OH,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)OCC1=CC=CC=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2714.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-d0602265c2b569d07254	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Aspartic acid 4-benzyl ester GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	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 - L-Aspartic acid 4-benzyl ester 10V, Negative-QTOF	splash10-0cfs-7910000000-aa10010c39eff8f59858	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspartic acid 4-benzyl ester 20V, Negative-QTOF	splash10-053l-9300000000-f97cbc6f5995c674ca82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspartic acid 4-benzyl ester 40V, Negative-QTOF	splash10-004l-9000000000-1b2dfec93116d32975e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspartic acid 4-benzyl ester 10V, Positive-QTOF	splash10-00dl-9520000000-5d22756d22d24e6b64ed	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspartic acid 4-benzyl ester 20V, Positive-QTOF	splash10-0006-9100000000-927d4d214fa9f62b5249	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Aspartic acid 4-benzyl ester 40V, Positive-QTOF	splash10-0006-9000000000-c7ceb7a765c6b2a0deff	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

312530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

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 ]

Showing metabocard for L-Aspartic acid 4-benzyl ester (HMDB0253007)

MOL for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

3D MOL for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

3D SDF for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

3D-SDF for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

PDB for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

3D PDB for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

SMILES for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

INCHI for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

Structure for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

3D Structure for HMDB0253007 (L-Aspartic acid 4-benzyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra