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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:25:14 UTC

Update Date

2022-03-07 02:56:45 UTC

HMDB ID

HMDB0040830

Secondary Accession Numbers

HMDB40830

Metabolite Identification

Common Name

N-Feruloylaspartic acid

Description

N-Feruloylaspartic acid, also known as N-feruloylaspartate, 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-Feruloylaspartic acid has been detected, but not quantified in, root vegetables. This could make N-feruloylaspartic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Feruloylaspartic acid.

Structure

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

HMDB0040830
     RDKit          3D
N-Feruloylaspartic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0132    1.5734   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.7235   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0426    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.1174   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.5904    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.4524    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.0788    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9583    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.6340    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -0.1565   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0671   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    0.9979   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    2.2942   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    2.9004   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.8346    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -1.4110   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -2.4730   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.5081   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3624    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.4527    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -0.7539    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.8134    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.7960   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.2333   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    2.5743   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7296   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.2032   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.7325    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.3974   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    0.1371   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.8468    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.0896   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    3.5409    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -2.1911   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.9255    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -2.0625    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.4086    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
M  END


  Mrv0541 02241211532D          

 22 22  0  0  0  0            999 V2000
   -3.9321   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749   -1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0749    1.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.4122    0.0000 C   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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040830

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+

> <INCHI_KEY>
SLAOOTKASUKZIE-HWKANZROSA-N

> <FORMULA>
C14H15NO7

> <MOLECULAR_WEIGHT>
309.2714

> <EXACT_MASS>
309.084851839

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.80642401356556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.4965187653333337

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.159995751377483

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.179321999236103

> <JCHEM_PKA_STRONGEST_BASIC>
0.6921545987757003

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
74.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040830
     RDKit          3D
N-Feruloylaspartic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0132    1.5734   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.7235   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0426    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.1174   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.5904    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.4524    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.0788    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9583    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.6340    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -0.1565   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0671   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    0.9979   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    2.2942   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    2.9004   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.8346    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -1.4110   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -2.4730   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.5081   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3624    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.4527    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -0.7539    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.8134    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.7960   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.2333   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    2.5743   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7296   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.2032   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.7325    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.3974   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    0.1371   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.8468    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.0896   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    3.5409    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -2.1911   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.9255    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -2.0625    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.4086    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  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      -7.340  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.007  -0.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.673  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.340  -0.772   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.007   0.769   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.340   0.769   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.006  -1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.670  -0.772   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -2.006  -3.082   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.006   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.006   3.082   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.670   0.769   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.004   0.769   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.004  -0.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.337  -1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.668  -0.772   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.668   0.769   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.337   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.004  -1.540   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       6.004   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.340   0.769   0.000  0.00  0.00           C+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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   21                                                  
CONECT   19   14   18                                                       
CONECT   20   17                                                            
CONECT   21   18   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0040830
HETATM    1  C1  UNL     1       5.013   1.573  -1.457  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.220   0.723  -0.363  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.215   0.043   0.306  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.881   0.117  -0.022  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.908  -0.590   0.688  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.493  -0.452   0.291  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.495  -1.079   0.882  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.897  -0.958   0.512  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.737  -1.634   1.192  1.00  0.00           O  
HETATM   10  N1  UNL     1      -2.396  -0.157  -0.534  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.779  -0.067  -0.877  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.497   0.998  -0.131  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.850   2.294  -0.435  1.00  0.00           C  
HETATM   14  O3  UNL     1      -4.167   2.900  -1.485  1.00  0.00           O  
HETATM   15  O4  UNL     1      -2.918   2.835   0.406  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.453  -1.411  -0.801  1.00  0.00           C  
HETATM   17  O5  UNL     1      -3.819  -2.473  -0.864  1.00  0.00           O  
HETATM   18  O6  UNL     1      -5.837  -1.508  -0.655  1.00  0.00           O  
HETATM   19  C12 UNL     1       2.345  -1.362   1.726  1.00  0.00           C  
HETATM   20  C13 UNL     1       3.693  -1.453   2.075  1.00  0.00           C  
HETATM   21  C14 UNL     1       4.651  -0.754   1.374  1.00  0.00           C  
HETATM   22  O7  UNL     1       5.999  -0.813   1.685  1.00  0.00           O  
HETATM   23  H1  UNL     1       3.965   1.796  -1.631  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.521   1.233  -2.382  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.502   2.574  -1.248  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.540   0.730  -0.849  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.228   0.203  -0.542  1.00  0.00           H  
HETATM   28  H6  UNL     1      -0.236  -1.732   1.705  1.00  0.00           H  
HETATM   29  H7  UNL     1      -1.688   0.397  -1.075  1.00  0.00           H  
HETATM   30  H8  UNL     1      -3.807   0.137  -2.008  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.480   0.847   0.962  1.00  0.00           H  
HETATM   32  H10 UNL     1      -5.568   1.090  -0.450  1.00  0.00           H  
HETATM   33  H11 UNL     1      -3.058   3.541   1.094  1.00  0.00           H  
HETATM   34  H12 UNL     1      -6.419  -2.191  -1.093  1.00  0.00           H  
HETATM   35  H13 UNL     1       1.635  -1.925   2.301  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.030  -2.063   2.894  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.261  -1.409   2.477  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   26
CONECT    5    6   19   19
CONECT    6    7    7   27
CONECT    7    8   28
CONECT    8    9    9   10
CONECT   10   11   29
CONECT   11   12   16   30
CONECT   12   13   31   32
CONECT   13   14   14   15
CONECT   15   33
CONECT   16   17   17   18
CONECT   18   34
CONECT   19   20   35
CONECT   20   21   21   36
CONECT   21   22
CONECT   22   37
END

HMDB0040830
     RDKit          3D
N-Feruloylaspartic acid
 37 37  0  0  0  0  0  0  0  0999 V2000
    5.0132    1.5734   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202    0.7235   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2151    0.0426    0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    0.1174   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -0.5904    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.4524    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.0788    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.9583    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7368   -1.6340    1.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3957   -0.1565   -0.5336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.0671   -0.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4967    0.9979   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8501    2.2942   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1667    2.9004   -1.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.8346    0.4060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4535   -1.4110   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186   -2.4730   -0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8367   -1.5081   -0.6550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -1.3624    1.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -1.4527    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6510   -0.7539    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.8134    1.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    1.7960   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212    1.2333   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    2.5743   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396    0.7296   -0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277    0.2032   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2365   -1.7325    1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.3974   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066    0.1371   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4795    0.8468    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5675    1.0896   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    3.5409    1.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195   -2.1911   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353   -1.9255    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300   -2.0625    2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.4086    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
  5 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  3  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
 10 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 18 34  1  0
 19 35  1  0
 20 36  1  0
 22 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Feruloylaspartate	Generator
2-{[(2E)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butanedioate	HMDB

Chemical Formula

C₁₄H₁₅NO₇

Average Molecular Weight

309.2714

Monoisotopic Molecular Weight

309.084851839

IUPAC Name

2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

Traditional Name

2-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butanedioic acid

CAS Registry Number

135068-96-1

SMILES

COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C14H15NO7/c1-22-11-6-8(2-4-10(11)16)3-5-12(17)15-9(14(20)21)7-13(18)19/h2-6,9,16H,7H2,1H3,(H,15,17)(H,18,19)(H,20,21)/b5-3+

InChI Key

SLAOOTKASUKZIE-HWKANZROSA-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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ether
Carboxylic acid
Organic oxide
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
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: HMDB0040830)
Cytoplasm (HMDB: HMDB0040830)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040830)

Source

Exogenous

Food

Food (HMDB: HMDB0040830)

Vegetable

Root vegetable

Root vegetables (FooDB: FOOD00873)

Endogenous

Plant

Plant (HMDB: HMDB0040830)

Not Available

Nutrient (HMDB: HMDB0040830)

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	0.25 g/L	ALOGPS
logP	1.15	ALOGPS
logP	0.5	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	0.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	74.84 m³·mol⁻¹	ChemAxon
Polarizability	29.81 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
DeepCCS	[M+H]+	164.859	30932474
DeepCCS	[M-H]-	162.501	30932474
DeepCCS	[M-2H]-	196.764	30932474
DeepCCS	[M+Na]+	173.048	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.8	32859911
AllCCS	[M+NH4]+	172.8	32859911
AllCCS	[M+Na]+	173.6	32859911
AllCCS	[M-H]-	168.9	32859911
AllCCS	[M+Na-2H]-	169.0	32859911
AllCCS	[M+HCOO]-	169.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Feruloylaspartic acid	COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O	5140.2	Standard polar	33892256
N-Feruloylaspartic acid	COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O	2585.6	Standard non polar	33892256
N-Feruloylaspartic acid	COC1=CC(\C=C\C(=O)NC(CC(O)=O)C(O)=O)=CC=C1O	3095.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Feruloylaspartic acid,1TMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)=CC=C1O	2980.8	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TMS,isomer #2	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)=CC=C1O	2973.9	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TMS,isomer #3	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O)=CC=C1O[Si](C)(C)C	2992.1	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TMS,isomer #4	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C1O	3009.8	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O	2948.9	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #2	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C	2979.5	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #3	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C1O	2938.9	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #4	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2982.4	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #5	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2955.0	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TMS,isomer #6	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3001.3	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2962.4	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TMS,isomer #2	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O	2899.4	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TMS,isomer #3	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2958.9	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TMS,isomer #4	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2969.8	Semi standard non polar	33892256
N-Feruloylaspartic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2967.0	Semi standard non polar	33892256
N-Feruloylaspartic acid,4TMS,isomer #1	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	2790.2	Standard non polar	33892256
N-Feruloylaspartic acid,1TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O	3267.7	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3274.1	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TBDMS,isomer #3	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3262.0	Semi standard non polar	33892256
N-Feruloylaspartic acid,1TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	3276.7	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O	3502.3	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #2	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C	3543.7	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O	3455.8	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #4	COC1=CC(/C=C/C(=O)NC(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3529.9	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #5	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O	3453.2	Semi standard non polar	33892256
N-Feruloylaspartic acid,2TBDMS,isomer #6	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3503.5	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TBDMS,isomer #1	COC1=CC(/C=C/C(=O)NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3736.8	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TBDMS,isomer #2	COC1=CC(/C=C/C(=O)N(C(CC(=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)=CC=C1O	3599.2	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TBDMS,isomer #3	COC1=CC(/C=C/C(=O)N(C(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3690.3	Semi standard non polar	33892256
N-Feruloylaspartic acid,3TBDMS,isomer #4	COC1=CC(/C=C/C(=O)N(C(CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C	3686.0	Semi standard non polar	33892256
N-Feruloylaspartic acid,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(C(CC(=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)=CC=C1O[Si](C)(C)C(C)(C)C	3834.5	Semi standard non polar	33892256
N-Feruloylaspartic acid,4TBDMS,isomer #1	COC1=CC(/C=C/C(=O)N(C(CC(=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)=CC=C1O[Si](C)(C)C(C)(C)C	3579.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Feruloylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-4690000000-53fba204e06bdc6bd8f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Feruloylaspartic acid GC-MS (3 TMS) - 70eV, Positive	splash10-03mr-9030760000-79bf34eabfd63fa39413	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Feruloylaspartic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Feruloylaspartic 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-Feruloylaspartic acid 10V, Positive-QTOF	splash10-01ox-0392000000-1d9845ec9d1a635a3407	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 20V, Positive-QTOF	splash10-00tr-9860000000-8bb746b3a9e471b3392a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 40V, Positive-QTOF	splash10-000i-8900000000-c558f1cd28c87b8423f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 10V, Negative-QTOF	splash10-0bt9-0196000000-e38fe20c8e2b71e02003	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 20V, Negative-QTOF	splash10-03dm-1591000000-09ce5eb3dfe472cd5517	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 40V, Negative-QTOF	splash10-01q3-7910000000-aa0b56a0cf3a88e146af	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 10V, Positive-QTOF	splash10-01t9-0691000000-b4bb1039c847bae24ce1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 20V, Positive-QTOF	splash10-002b-0920000000-39d38847a88835767dfd	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 40V, Positive-QTOF	splash10-0002-2920000000-31ed9fa49e9e013851a2	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 10V, Negative-QTOF	splash10-014i-0091000000-198e241b71d6968a6712	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 20V, Negative-QTOF	splash10-000j-9860000000-6e4a2cd407f32f4b0e5a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Feruloylaspartic acid 40V, Negative-QTOF	splash10-001d-4930000000-c5cc9a97fb05c92a68a9	2021-09-25	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

FDB020651

KNApSAcK ID

Not Available

Chemspider ID

35015032

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24891364

PDB ID

Not Available

ChEBI ID

174954

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-Feruloylaspartic acid (HMDB0040830)

MOL for HMDB0040830 (N-Feruloylaspartic acid)

3D MOL for HMDB0040830 (N-Feruloylaspartic acid)

3D SDF for HMDB0040830 (N-Feruloylaspartic acid)

3D-SDF for HMDB0040830 (N-Feruloylaspartic acid)

PDB for HMDB0040830 (N-Feruloylaspartic acid)

3D PDB for HMDB0040830 (N-Feruloylaspartic acid)

SMILES for HMDB0040830 (N-Feruloylaspartic acid)

INCHI for HMDB0040830 (N-Feruloylaspartic acid)

Structure for HMDB0040830 (N-Feruloylaspartic acid)

3D Structure for HMDB0040830 (N-Feruloylaspartic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra