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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:59:14 UTC

Update Date

2022-03-07 02:56:14 UTC

HMDB ID

HMDB0039506

Secondary Accession Numbers

HMDB39506

Metabolite Identification

Common Name

N-Salicyloylaspartic acid

Description

N-Salicyloylaspartic acid, also known as N-salicyloylaspartate, 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. N-Salicyloylaspartic acid has been detected, but not quantified in, several different foods, such as fruits, green beans (Phaseolus vulgaris), pulses, and yellow wax beans (Phaseolus vulgaris). This could make N-salicyloylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Salicyloylaspartic acid.

Structure

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

HMDB0039506
     RDKit          3D
N-Salicyloylaspartic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6539   -0.3687    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.6516    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    1.7166    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.8018    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.3557   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.0582   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.6369    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.6251    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.2408    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8385   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.2202   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    0.4824    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.5996    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.9389    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.0434    1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.6239   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.4581   -2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.0492   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    2.4889    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.8455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.7648    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -1.2374    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.8755   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.4349   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.0601   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7428    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1856    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -2.5724    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -2.0462   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
M  END


  Mrv0541 02241216092D          

 18 18  0  0  0  0            999 V2000
   -2.1425   -1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    2.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.8243    0.0000 O   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
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039506

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)

> <INCHI_KEY>
JMJWCANHASMNST-UHFFFAOYSA-N

> <FORMULA>
C11H11NO6

> <MOLECULAR_WEIGHT>
253.2081

> <EXACT_MASS>
253.058637089

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.197212409969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-hydroxyphenyl)formamido]butanedioic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.7989324950000003

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.006988426882587

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.136860285992804

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8673942302034363

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
58.62790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-hydroxyphenyl)formamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039506
     RDKit          3D
N-Salicyloylaspartic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6539   -0.3687    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.6516    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    1.7166    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.8018    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.3557   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.0582   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.6369    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.6251    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.2408    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8385   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.2202   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    0.4824    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.5996    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.9389    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.0434    1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.6239   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.4581   -2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.0492   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    2.4889    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.8455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.7648    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -1.2374    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.8755   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.4349   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.0601   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7428    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1856    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -2.5724    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -2.0462   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.999  -3.079   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -2.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.335  -3.079   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.002  -2.311   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.771   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -0.002  -0.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.330  -3.079   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.664  -2.311   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.330  -4.619   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.330  -0.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.664  -0.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.330   1.539   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.664   2.309   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.664   3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.330   4.619   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.002   3.849   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.002   2.309   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.999   1.539   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6    7                                                  
CONECT    5    2                                                            
CONECT    6    4   10                                                       
CONECT    7    4    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18   13                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0039506
HETATM    1  O1  UNL     1       4.654  -0.369   0.588  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.018   0.652   0.872  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.692   1.717   1.456  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.594   0.802   0.627  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.922  -0.356  -0.079  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.507   0.058  -0.164  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.508  -0.637   0.529  1.00  0.00           C  
HETATM    8  O3  UNL     1      -0.172  -1.625   1.225  1.00  0.00           O  
HETATM    9  C5  UNL     1      -1.906  -0.241   0.455  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.329   0.838  -0.292  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.662   1.220  -0.364  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.582   0.482   0.345  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.213  -0.600   1.103  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.882  -0.939   1.143  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.476  -2.043   1.912  1.00  0.00           O  
HETATM   16  C11 UNL     1       2.437  -0.624  -1.429  1.00  0.00           C  
HETATM   17  O5  UNL     1       1.669  -0.458  -2.411  1.00  0.00           O  
HETATM   18  O6  UNL     1       3.719  -1.049  -1.688  1.00  0.00           O  
HETATM   19  H1  UNL     1       5.062   2.489   0.888  1.00  0.00           H  
HETATM   20  H2  UNL     1       2.077   0.845   1.635  1.00  0.00           H  
HETATM   21  H3  UNL     1       2.392   1.765   0.104  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.042  -1.237   0.586  1.00  0.00           H  
HETATM   23  H5  UNL     1       0.327   0.876  -0.756  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.630   1.435  -0.858  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.008   2.060  -0.942  1.00  0.00           H  
HETATM   26  H8  UNL     1      -5.644   0.743   0.321  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.942  -1.186   1.666  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.145  -2.572   2.423  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.988  -2.046  -1.671  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   16   22
CONECT    6    7   23
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   28
CONECT   16   17   17   18
CONECT   18   29
END

HMDB0039506
     RDKit          3D
N-Salicyloylaspartic acid
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.6539   -0.3687    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    0.6516    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    1.7166    1.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.8018    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221   -0.3557   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    0.0582   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077   -0.6369    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.6251    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.2408    0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.8385   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.2202   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    0.4824    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135   -0.5996    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.9389    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4764   -2.0434    1.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.6239   -1.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6686   -0.4581   -2.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -1.0492   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    2.4889    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    0.8455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919    1.7648    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -1.2374    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    0.8755   -0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6296    1.4349   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0084    2.0601   -0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6438    0.7428    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418   -1.1856    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -2.5724    2.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879   -2.0462   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  5 16  1  0
 16 17  2  0
 16 18  1  0
 14  9  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Salicyloylaspartate	Generator
N-(2-Hydroxybenzoyl)-L-aspartic acid	HMDB
N-Salicyloyl-aspartic acid	HMDB
2-{[hydroxy(2-hydroxyphenyl)methylidene]amino}butanedioate	Generator

Chemical Formula

C₁₁H₁₁NO₆

Average Molecular Weight

253.2081

Monoisotopic Molecular Weight

253.058637089

IUPAC Name

2-[(2-hydroxyphenyl)formamido]butanedioic acid

Traditional Name

2-[(2-hydroxyphenyl)formamido]butanedioic acid

CAS Registry Number

56145-94-9

SMILES

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

InChI Identifier

InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)

InChI Key

JMJWCANHASMNST-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
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Salicylic acid or derivatives
Salicylamide
Benzamide
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039506)
Cytoplasm (HMDB: HMDB0039506)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039506)

Source

Exogenous

Food

Food (HMDB: HMDB0039506)

Pulse

Bean

Yellow wax bean (FooDB: FOOD00882)
Green bean (FooDB: FOOD00883)

Pulses (FooDB: FOOD00867)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0039506)
Fabaceae (HMDB: HMDB0039506)

Not Available

Nutrient (HMDB: HMDB0039506)

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
Water Solubility	3.13 g/L	ALOGPS
logP	0.62	ALOGPS
logP	0.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	123.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	58.63 m³·mol⁻¹	ChemAxon
Polarizability	23.2 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	157.976	31661259
DarkChem	[M-H]-	154.272	31661259
DeepCCS	[M+H]+	155.633	30932474
DeepCCS	[M-H]-	153.275	30932474
DeepCCS	[M-2H]-	186.183	30932474
DeepCCS	[M+Na]+	161.726	30932474
AllCCS	[M+H]+	155.2	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.4	32859911
AllCCS	[M+Na]+	159.4	32859911
AllCCS	[M-H]-	153.2	32859911
AllCCS	[M+Na-2H]-	153.2	32859911
AllCCS	[M+HCOO]-	153.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Salicyloylaspartic acid	OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O	3729.6	Standard polar	33892256
N-Salicyloylaspartic acid	OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O	1985.8	Standard non polar	33892256
N-Salicyloylaspartic acid	OC(=O)CC(NC(=O)C1=C(O)C=CC=C1)C(O)=O	2387.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Salicyloylaspartic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O)C(=O)O	2347.9	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=CC=C1C(=O)NC(CC(=O)O)C(=O)O	2365.9	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1O	2331.6	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TMS,isomer #4	C[Si](C)(C)N(C(=O)C1=CC=CC=C1O)C(CC(=O)O)C(=O)O	2329.2	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O[Si](C)(C)C)C(=O)O	2421.2	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O)C(=O)O[Si](C)(C)C	2346.9	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C	2321.5	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1O[Si](C)(C)C	2390.4	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=CC=C1C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C	2359.6	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C	2316.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2441.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2367.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C	2329.7	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2378.4	Semi standard non polar	33892256
N-Salicyloylaspartic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2403.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C)[Si](C)(C)C	2330.3	Standard non polar	33892256
N-Salicyloylaspartic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O)C(=O)O	2607.0	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)NC(CC(=O)O)C(=O)O	2602.9	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1O	2587.0	Semi standard non polar	33892256
N-Salicyloylaspartic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1O)C(CC(=O)O)C(=O)O	2592.3	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O	2901.5	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O)C(=O)O[Si](C)(C)C(C)(C)C	2814.9	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C	2815.3	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C	2872.0	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=CC=C1C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	2837.6	Semi standard non polar	33892256
N-Salicyloylaspartic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C	2806.1	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(NC(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3054.3	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3048.1	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1O)[Si](C)(C)C(C)(C)C	2973.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CC(=O)O)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3047.8	Semi standard non polar	33892256
N-Salicyloylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3211.6	Semi standard non polar	33892256
N-Salicyloylaspartic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3062.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Salicyloylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1920000000-a7ac9df5a6f74d0ea488	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Salicyloylaspartic acid GC-MS (3 TMS) - 70eV, Positive	splash10-0006-5918200000-ee920b7a971d904c2efc	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Salicyloylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Salicyloylaspartic 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 - N-Salicyloylaspartic acid 10V, Positive-QTOF	splash10-0udr-0390000000-423db2707cb19d4f7fed	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 20V, Positive-QTOF	splash10-006x-2930000000-c4edb198cc14ed603464	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 40V, Positive-QTOF	splash10-01vx-9500000000-7716f3c8b7e2397e86bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 10V, Negative-QTOF	splash10-0zfr-0290000000-b271431027828e50e4ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 20V, Negative-QTOF	splash10-0r03-2970000000-46451edf8655eb1e3a7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 40V, Negative-QTOF	splash10-0006-9400000000-f3bc46967e948a89cc82	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 10V, Negative-QTOF	splash10-08g0-1930000000-76cbb5667f20fa80c406	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 20V, Negative-QTOF	splash10-000i-9400000000-b8ab9fea3ddf34ad724c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 40V, Negative-QTOF	splash10-0006-9200000000-4842905189e6309d4859	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 10V, Positive-QTOF	splash10-00di-0920000000-3f46e3b2ffc254b8543a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 20V, Positive-QTOF	splash10-00dl-5900000000-67778114b4a696f1bafe	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Salicyloylaspartic acid 40V, Positive-QTOF	splash10-00di-5900000000-54f54f70b3d22ff28bfa	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB019113

KNApSAcK ID

C00057444

Chemspider ID

3715295

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4520077

PDB ID

Not Available

ChEBI ID

169113

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-Salicyloylaspartic acid (HMDB0039506)

MOL for HMDB0039506 (N-Salicyloylaspartic acid)

3D MOL for HMDB0039506 (N-Salicyloylaspartic acid)

3D SDF for HMDB0039506 (N-Salicyloylaspartic acid)

3D-SDF for HMDB0039506 (N-Salicyloylaspartic acid)

PDB for HMDB0039506 (N-Salicyloylaspartic acid)

3D PDB for HMDB0039506 (N-Salicyloylaspartic acid)

SMILES for HMDB0039506 (N-Salicyloylaspartic acid)

INCHI for HMDB0039506 (N-Salicyloylaspartic acid)

Structure for HMDB0039506 (N-Salicyloylaspartic acid)

3D Structure for HMDB0039506 (N-Salicyloylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra