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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2007-04-12 21:42:38 UTC

Update Date

2021-09-14 15:46:58 UTC

HMDB ID

HMDB0006061

Secondary Accession Numbers

HMDB06061

Metabolite Identification

Common Name

4-Hydroxyphenylacetylglutamic acid

Description

4-Hydroxyphenylacetylglutamic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on 4-Hydroxyphenylacetylglutamic acid.

Structure

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

HMDB0006061
     RDKit          3D
4-Hydroxyphenylacetylglutamic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9462   -1.5959   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.6900    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.0326    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.7557    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.0614   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.4454    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6550    0.7851   -0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.2178   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -1.4098   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.0324   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.2237   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    0.8917   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.7209    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.5388    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803   -0.6600    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.6463   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.4804   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.9379    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.5448    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7323    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -0.7927    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.1750    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    1.2846   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    2.1645   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.6187   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.6743    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.7691   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.9379   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8283   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.8721   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    1.5709    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -1.5364    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -2.6385    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.3196   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.3754    3.2369 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  7 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
M  END

      
  Mrv1652303102016452D          

 20 20  0  0  0  0            999 V2000
 9998.937910000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6524 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366510000.4026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.0820 9999.9902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.795510000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.5111 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.224610000.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.9401 9999.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.224610001.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0820 9999.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7955 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3665 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6524 9999.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0798 9998.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2233 9999.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.508910000.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7943 9999.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7943 9999.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5088 9998.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2233 9999.1654    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 13  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006061

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1

> <INCHI_KEY>
CYRKYXZJUIBBJX-JTQLQIEISA-N

> <FORMULA>
C13H15NO6

> <MOLECULAR_WEIGHT>
281.264

> <EXACT_MASS>
281.089937207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.94303530740573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.41775908133333317

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.176034067879135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3309581031301234

> <JCHEM_PKA_STRONGEST_BASIC>
-2.457306265329913

> <JCHEM_POLAR_SURFACE_AREA>
123.92999999999999

> <JCHEM_REFRACTIVITY>
67.43430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006061
     RDKit          3D
4-Hydroxyphenylacetylglutamic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9462   -1.5959   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.6900    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.0326    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.7557    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.0614   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.4454    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6550    0.7851   -0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.2178   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -1.4098   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.0324   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.2237   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    0.8917   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.7209    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.5388    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803   -0.6600    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.6463   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.4804   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.9379    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.5448    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7323    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -0.7927    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.1750    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    1.2846   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    2.1645   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.6187   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.6743    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.7691   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.9379   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8283   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.8721   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    1.5709    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -1.5364    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -2.6385    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.3196   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.3754    3.2369 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  7 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0    8664.6848667.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.0188666.648   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8667.3518667.418   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8668.6868666.648   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8670.0188667.418   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8671.3548666.648   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8672.6868667.418   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8674.0228666.648   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8672.6868668.958   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    8668.6868665.110   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8670.0188664.338   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8667.3518664.338   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8666.0188665.110   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8659.3498664.338   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0    8663.3508666.649   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8662.0178667.419   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.6838666.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8660.6838665.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8662.0168664.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8663.3508665.109   0.000  0.00  0.00           C+0
CONECT    1    2   15                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
CONECT   14   18                                                            
CONECT   15   16   20    1                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   14                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0006061
HETATM    1  O1  UNL     1       3.946  -1.596  -0.107  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.623  -0.690   0.421  1.00  0.00           C  
HETATM    3  O2  UNL     1       5.764  -1.033   1.143  1.00  0.00           O  
HETATM    4  C2  UNL     1       4.308   0.756   0.342  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.062   1.061  -0.442  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.806   0.445   0.069  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.655   0.785  -0.745  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.276  -0.218  -1.074  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.087  -1.410  -0.644  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.497  -0.032  -1.895  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.706  -0.224  -1.057  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.296   0.892  -0.446  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.411   0.721   0.342  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.948  -0.539   0.533  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.080  -0.660   1.341  1.00  0.00           O  
HETATM   16  C11 UNL     1      -4.385  -1.646  -0.057  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.259  -1.480  -0.854  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.492   0.938   1.458  1.00  0.00           C  
HETATM   19  O5  UNL     1       0.403   1.545   1.712  1.00  0.00           O  
HETATM   20  O6  UNL     1       2.390   0.732   2.485  1.00  0.00           O  
HETATM   21  H1  UNL     1       6.658  -0.793   0.703  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.339   1.175   1.352  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.138   1.285  -0.241  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.984   2.164  -0.569  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.228   0.619  -1.472  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.838  -0.674   0.128  1.00  0.00           H  
HETATM   27  H7  UNL     1       0.558   1.769  -1.057  1.00  0.00           H  
HETATM   28  H8  UNL     1      -1.507   0.938  -2.419  1.00  0.00           H  
HETATM   29  H9  UNL     1      -1.475  -0.828  -2.663  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.834   1.872  -0.625  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.878   1.571   0.820  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.531  -1.536   1.533  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.787  -2.639   0.078  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.796  -2.320  -1.335  1.00  0.00           H  
HETATM   35  H15 UNL     1       2.559   1.375   3.237  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   18   26
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   28   29
CONECT   11   12   12   17
CONECT   12   13   30
CONECT   13   14   14   31
CONECT   14   15   16
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   34
CONECT   18   19   19   20
CONECT   20   35
END

HMDB0006061
     RDKit          3D
4-Hydroxyphenylacetylglutamic acid
 35 35  0  0  0  0  0  0  0  0999 V2000
    3.9462   -1.5959   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235   -0.6900    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7643   -1.0326    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.7557    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    1.0614   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.4454    0.0690 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6550    0.7851   -0.7446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -0.2178   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -1.4098   -0.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.0324   -1.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.2237   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    0.8917   -0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4112    0.7209    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482   -0.5388    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0803   -0.6600    1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849   -1.6463   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592   -1.4804   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916    0.9379    1.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026    1.5448    1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.7323    2.4848 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6584   -0.7927    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3389    1.1750    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    1.2846   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839    2.1645   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281    0.6187   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.6743    0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.7691   -1.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    0.9379   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748   -0.8283   -2.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.8721   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8782    1.5709    0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -1.5364    1.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -2.6385    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -2.3196   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594    1.3754    3.2369 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  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 17 11  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  1
  7 27  1  0
 10 28  1  0
 10 29  1  0
 12 30  1  0
 13 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Hydroxyphenylacetylglutamate	Generator
p-Hydroxyphenylacetylglutamic acid	HMDB
p-Hydroxyphenylacetylglutamate	HMDB
(2S)-2-{[1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}pentanedioate	HMDB
4-Hydroxyphenylacetylglutamic acid	HMDB

Chemical Formula

C₁₃H₁₅NO₆

Average Molecular Weight

281.264

Monoisotopic Molecular Weight

281.089937207

IUPAC Name

(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

Traditional Name

(2S)-2-[2-(4-hydroxyphenyl)acetamido]pentanedioic acid

CAS Registry Number

1029120-37-3

SMILES

OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C13H15NO6/c15-9-3-1-8(2-4-9)7-11(16)14-10(13(19)20)5-6-12(17)18/h1-4,10,15H,5-7H2,(H,14,16)(H,17,18)(H,19,20)/t10-/m0/s1

InChI Key

CYRKYXZJUIBBJX-JTQLQIEISA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0006061)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.41 g/L	ALOGPS
logP	0.72	ALOGPS
logP	0.42	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	-2.5	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	7	ChemAxon
Refractivity	67.43 m³·mol⁻¹	ChemAxon
Polarizability	26.94 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]+	163.36	30932474
DeepCCS	[M-H]-	161.002	30932474
DeepCCS	[M-2H]-	193.888	30932474
DeepCCS	[M+Na]+	169.453	30932474
AllCCS	[M+H]+	162.0	32859911
AllCCS	[M+H-H2O]+	158.8	32859911
AllCCS	[M+NH4]+	164.9	32859911
AllCCS	[M+Na]+	165.8	32859911
AllCCS	[M-H]-	163.2	32859911
AllCCS	[M+Na-2H]-	163.4	32859911
AllCCS	[M+HCOO]-	163.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyphenylacetylglutamic acid	OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O	4288.8	Standard polar	33892256
4-Hydroxyphenylacetylglutamic acid	OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O	2217.8	Standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid	OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(O)=O	2790.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxyphenylacetylglutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(=O)O	2645.2	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	2597.0	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC1=CC=C(O)C=C1	2630.9	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TMS,isomer #4	C[Si](C)(C)N(C(=O)CC1=CC=C(O)C=C1)[C@@H](CCC(=O)O)C(=O)O	2628.4	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2595.7	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2573.2	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C	2556.0	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1	2580.5	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #5	C[Si](C)(C)OC1=CC=C(CC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	2584.1	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C	2580.4	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2607.1	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2602.3	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C	2561.6	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2606.0	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2603.8	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2553.0	Standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2801.0	Standard polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(=O)O	2906.0	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C=C1	2863.7	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC1=CC=C(O)C=C1	2893.1	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)CC1=CC=C(O)C=C1)[C@@H](CCC(=O)O)C(=O)O	2880.3	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3139.1	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3057.7	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3085.6	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)NC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3089.5	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(=O)N([C@@H](CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3128.7	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3083.4	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@H](NC(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3309.9	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O)N(C(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3365.5	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3246.3	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)[C@H](CCC(=O)O)N(C(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3338.5	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3518.4	Semi standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3279.0	Standard non polar	33892256
4-Hydroxyphenylacetylglutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CC[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3176.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyphenylacetylglutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxyphenylacetylglutamic 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 - 4-Hydroxyphenylacetylglutamic acid 10V, Positive-QTOF	splash10-03e9-0390000000-6d4c885b6c839ca27fac	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 20V, Positive-QTOF	splash10-0ka9-0930000000-db475847e7cc2c9f1ad1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 40V, Positive-QTOF	splash10-0kdi-7900000000-43df9129e7aae30c92fa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 10V, Negative-QTOF	splash10-001i-0090000000-3286bc974a189b026e7a	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 20V, Negative-QTOF	splash10-01qi-0980000000-d240fae32f133162a333	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 40V, Negative-QTOF	splash10-0zi3-5900000000-def93d56b16fcccc7678	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 10V, Negative-QTOF	splash10-004i-0930000000-282f2e31c8aed8e617d9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 20V, Negative-QTOF	splash10-0ufr-0900000000-a34f72a71240156e407e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 40V, Negative-QTOF	splash10-052f-9810000000-a1cd2469fd46adf2fa73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 10V, Positive-QTOF	splash10-001r-0690000000-44198a1f5da4d8d2d33d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 20V, Positive-QTOF	splash10-0zgr-0900000000-54bdb1c06149fff0c6ca	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxyphenylacetylglutamic acid 40V, Positive-QTOF	splash10-0a4i-3900000000-ee69544db6ab6554cdca	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023825

KNApSAcK ID

Not Available

Chemspider ID

71184651

KEGG Compound ID

C05595

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61152160

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

Not Available

Showing metabocard for 4-Hydroxyphenylacetylglutamic acid (HMDB0006061)

MOL for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

3D MOL for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

3D SDF for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

3D-SDF for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

PDB for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

3D PDB for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

SMILES for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

INCHI for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

Structure for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

3D Structure for HMDB0006061 (4-Hydroxyphenylacetylglutamic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra