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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-02 20:47:28 UTC

Update Date

2022-03-07 03:18:01 UTC

HMDB ID

HMDB0094725

Secondary Accession Numbers

HMDB94725

Metabolite Identification

Common Name

4-hydroxyphenylpropionylglycine

Description

2-{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. 2-{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid is a moderately basic compound (based on its pKa).

Structure

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

HMDB0094725
     RDKit          3D
4-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.5811    0.3902    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.7349    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    0.7722    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.0918   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.9949    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.0186    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.1458   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.0272    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.2563   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -0.2841   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.8566   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7686    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.4468    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.4908    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.5896    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.5028    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5863    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.1237   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.4099   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.2221   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.9082    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.9113    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.2261   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.5619   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.8293   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.6913    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.6505    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -2.5170    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.4309    0.1238 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END


  Mrv1652308021722082D          

 16 16  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  4  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0094725

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CN=C(O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c13-9-4-1-8(2-5-9)3-6-10(14)12-7-11(15)16/h1-2,4-5,13H,3,6-7H2,(H,12,14)(H,15,16)

> <INCHI_KEY>
KPKFTTASECYTCL-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.711179345596268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.466318336

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.642267994012661

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8385368488072222

> <JCHEM_PKA_STRONGEST_BASIC>
1.56005857321708

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
57.27270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094725
     RDKit          3D
4-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.5811    0.3902    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.7349    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    0.7722    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.0918   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.9949    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.0186    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.1458   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.0272    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.2563   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -0.2841   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.8566   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7686    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.4468    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.4908    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.5896    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.5028    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5863    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.1237   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.4099   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.2221   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.9082    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.9113    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.2261   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.5619   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.8293   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.6913    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.6505    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -2.5170    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.4309    0.1238 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

HEADER    PROTEIN                                 02-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-AUG-17         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    4    8                                                       
CONECT    2    5    8                                                       
CONECT    3    6    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2    3                                                  
CONECT    9    4    5   13                                                  
CONECT   10    6   12   14                                                  
CONECT   11    7   15   16                                                  
CONECT   12    7   10                                                       
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   11                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0094725
HETATM    1  O1  UNL     1       4.581   0.390   1.924  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.970   0.735   0.780  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.318   0.772   0.515  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.985   1.092  -0.256  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.627   0.995   0.200  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.876  -0.019   0.060  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.365  -1.146  -0.577  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.486  -0.027   0.564  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.428  -0.256  -0.619  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.852  -0.284  -0.232  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.628   0.857  -0.209  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.963   0.769   0.164  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.533  -0.447   0.516  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.885  -0.491   0.887  1.00  0.00           O  
HETATM   15  C10 UNL     1      -3.757  -1.590   0.494  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.427  -1.503   0.122  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.832   1.586   0.204  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.160   2.124  -0.661  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.106   0.410  -1.141  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.308  -1.222  -1.585  1.00  0.00           H  
HETATM   21  H5  UNL     1       0.292   0.908   1.086  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.329  -0.911   1.244  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.115  -1.226  -1.080  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.255   0.562  -1.369  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.209   1.829  -0.481  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.542   1.691   0.169  1.00  0.00           H  
HETATM   27  H11 UNL     1      -6.531  -0.650   0.102  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.239  -2.517   0.775  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.869  -2.431   0.124  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   17
CONECT    4    5   18   19
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   20
CONECT    8    9   21   22
CONECT    9   10   23   24
CONECT   10   11   11   16
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14   15
CONECT   14   27
CONECT   15   16   16   28
CONECT   16   29
END

HMDB0094725
     RDKit          3D
4-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.5811    0.3902    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9696    0.7349    0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    0.7722    0.5150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    1.0918   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    0.9949    0.1996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8764   -0.0186    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3650   -1.1458   -0.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -0.0272    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.2563   -0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -0.2841   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.8566   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.7686    0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5327   -0.4468    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -0.4908    0.8868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -1.5896    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -1.5028    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8320    1.5863    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1599    2.1237   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    0.4099   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3080   -1.2221   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    0.9082    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -0.9113    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -1.2261   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    0.5619   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    1.8293   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.6913    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5306   -0.6505    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388   -2.5170    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687   -2.4309    0.1238 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  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 10  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 11 25  1  0
 12 26  1  0
 14 27  1  0
 15 28  1  0
 16 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetate	Generator

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.228

Monoisotopic Molecular Weight

223.084457903

IUPAC Name

2-{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

Traditional Name

{[1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CN=C(O)CCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C11H13NO4/c13-9-4-1-8(2-5-9)3-6-10(14)12-7-11(15)16/h1-2,4-5,13H,3,6-7H2,(H,12,14)(H,15,16)

InChI Key

KPKFTTASECYTCL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.03	ALOGPS
logP	1.47	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	90.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	57.27 m³·mol⁻¹	ChemAxon
Polarizability	22.71 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]+	151.294	31661259
DarkChem	[M-H]-	148.599	31661259
DeepCCS	[M+H]+	147.131	30932474
DeepCCS	[M-H]-	144.736	30932474
DeepCCS	[M-2H]-	178.757	30932474
DeepCCS	[M+Na]+	153.402	30932474
AllCCS	[M+H]+	148.9	32859911
AllCCS	[M+H-H2O]+	145.1	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.4	32859911
AllCCS	[M-H]-	151.1	32859911
AllCCS	[M+Na-2H]-	151.5	32859911
AllCCS	[M+HCOO]-	152.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC=C(O)C=C1	3552.2	Standard polar	33892256
4-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC=C(O)C=C1	1888.2	Standard non polar	33892256
4-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC=C(O)C=C1	2232.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-hydroxyphenylpropionylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=C(O)C=C1	2313.8	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,1TMS,isomer #2	C[Si](C)(C)OC(CCC1=CC=C(O)C=C1)=NCC(=O)O	2283.7	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CCC(O)=NCC(=O)O)C=C1	2311.5	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(CCC1=CC=C(O)C=C1)O[Si](C)(C)C	2294.4	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=C(O[Si](C)(C)C)C=C1	2279.2	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TMS,isomer #3	C[Si](C)(C)OC(CCC1=CC=C(O[Si](C)(C)C)C=C1)=NCC(=O)O	2272.6	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(CCC1=CC=C(O[Si](C)(C)C)C=C1)O[Si](C)(C)C	2300.4	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=C(O)C=C1	2541.6	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC1=CC=C(O)C=C1)=NCC(=O)O	2523.5	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CCC(O)=NCC(=O)O)C=C1	2524.6	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=C(O)C=C1)O[Si](C)(C)C(C)(C)C	2729.8	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2774.7	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)=NCC(=O)O	2767.7	Semi standard non polar	33892256
4-hydroxyphenylpropionylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2924.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi1-3900000000-91b981cd301671288e58	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive	splash10-00fr-7926700000-428a397649f22249ba45	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-hydroxyphenylpropionylglycine 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-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-0290000000-8a5a937ee174a18c025c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-00di-4890000000-a277780514babb3d77ea	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-00dl-9200000000-878c47894700447ff21b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-00di-9150000000-b444f77b526a99215e76	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-00fr-9100000000-0ec41dff2baf3f132bd5	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-0adi-9000000000-0fab8b285375a704cb2b	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-1790000000-f5485407efd32af5d198	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-00di-5900000000-790cc4f1d507c2cbce06	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-01bc-9500000000-b77051e18d6ba2e2c8b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-0ab9-0980000000-e1db24e97766b6295141	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-0ab9-1900000000-b7a3a7601e23a74ef1a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-05i0-7900000000-692335e7385a310d5f36	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (24-38years old)	Not Specified	Normal	20971021	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

577651

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-hydroxyphenylpropionylglycine (HMDB0094725)

MOL for HMDB0094725 (4-hydroxyphenylpropionylglycine)

3D MOL for HMDB0094725 (4-hydroxyphenylpropionylglycine)

3D SDF for HMDB0094725 (4-hydroxyphenylpropionylglycine)

3D-SDF for HMDB0094725 (4-hydroxyphenylpropionylglycine)

PDB for HMDB0094725 (4-hydroxyphenylpropionylglycine)

3D PDB for HMDB0094725 (4-hydroxyphenylpropionylglycine)

SMILES for HMDB0094725 (4-hydroxyphenylpropionylglycine)

INCHI for HMDB0094725 (4-hydroxyphenylpropionylglycine)

Structure for HMDB0094725 (4-hydroxyphenylpropionylglycine)

3D Structure for HMDB0094725 (4-hydroxyphenylpropionylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra