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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

HMDB0094726

Secondary Accession Numbers

HMDB94726

Metabolite Identification

Common Name

5-hydroxyphenylpropionylglycine

Description

5-hydroxyphenylpropionylglycine 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. 5-hydroxyphenylpropionylglycine is a moderately basic compound (based on its pKa).

Structure

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

HMDB0094726
     RDKit          3D
5-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9928   -0.9001   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.7838   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.0465   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.4348   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.2228   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1536    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -1.2844    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.9345    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3550    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.5578    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.0008    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.1771    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.8849   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    1.4385   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    2.1577   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.2667   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.9660   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.5372   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.9494    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.4791    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.7964    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.8446   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.2976    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.1804    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.5474    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.2566    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.0324   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    3.1719   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.6860   -1.3942 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
 14 15  1  0
 14 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
 13 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
    1.4289    0.8250    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  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>
HMDB0094726

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YQGZBUOAOAGIIA-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.659683169298958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.466318336

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.63885787276011

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637659870803791

> <JCHEM_PKA_STRONGEST_BASIC>
1.556614011168274

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
57.27270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094726
     RDKit          3D
5-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9928   -0.9001   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.7838   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.0465   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.4348   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.2228   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1536    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -1.2844    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.9345    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3550    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.5578    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.0008    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.1771    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.8849   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    1.4385   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    2.1577   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.2667   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.9660   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.5372   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.9494    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.4791    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.7964    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.8446   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.2976    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.1804    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.5474    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.2566    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.0324   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    3.1719   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.6860   -1.3942 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
 14 15  1  0
 14 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
 13 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    8                                                       
CONECT    3    1    9                                                       
CONECT    4    5    8                                                       
CONECT    5    4   10                                                       
CONECT    6    8    9                                                       
CONECT    7   11   12                                                       
CONECT    8    2    4    6                                                  
CONECT    9    3    6   13                                                  
CONECT   10    5   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    HMDB0094726
HETATM    1  O1  UNL     1       5.993  -0.900  -1.231  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.748  -0.784  -1.366  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.291  -0.047  -2.448  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.884  -1.435  -0.373  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.479  -1.223  -0.646  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.634  -1.154   0.316  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.086  -1.284   1.609  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.186  -0.934   0.022  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.258   0.355   0.696  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.699   0.558   0.393  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.616  -0.001   1.288  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.956   0.177   1.024  1.00  0.00           C  
HETATM   13  C9  UNL     1      -4.352   0.885  -0.090  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.460   1.439  -0.977  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.892   2.158  -2.108  1.00  0.00           O  
HETATM   16  C11 UNL     1      -2.117   1.267  -0.722  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.454   0.966  -2.395  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.046  -2.537  -0.314  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.104  -0.949   0.617  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.378  -0.479   2.144  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.428  -1.796   0.352  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.042  -0.845  -1.066  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.153   0.298   1.796  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.358   1.180   0.269  1.00  0.00           H  
HETATM   25  H9  UNL     1      -2.252  -0.547   2.148  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.658  -0.257   1.718  1.00  0.00           H  
HETATM   27  H11 UNL     1      -5.415   1.032  -0.310  1.00  0.00           H  
HETATM   28  H12 UNL     1      -4.034   3.172  -2.010  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.394   1.686  -1.394  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   27
CONECT   14   15   16   16
CONECT   15   28
CONECT   16   29
END

HMDB0094726
     RDKit          3D
5-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    5.9928   -0.9001   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479   -0.7838   -1.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908   -0.0465   -2.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838   -1.4348   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4791   -1.2228   -0.6459 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.1536    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -1.2844    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.9345    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    0.3550    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.5578    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6156   -0.0008    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.1771    1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3516    0.8849   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4600    1.4385   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    2.1577   -2.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    1.2667   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541    0.9660   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.5372   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039   -0.9494    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781   -0.4791    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -1.7964    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -0.8446   -1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1534    0.2976    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    1.1804    0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -0.5474    2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575   -0.2566    1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4149    1.0324   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0339    3.1719   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    1.6860   -1.3942 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
 14 15  1  0
 14 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
 13 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-(3-hydroxyphenyl)propylidene]amino}acetate	Generator, HMDB

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.228

Monoisotopic Molecular Weight

223.084457903

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

YQGZBUOAOAGIIA-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-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
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	0.99	ALOGPS
logP	1.47	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.64	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	22.66 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]+	150.915	31661259
DarkChem	[M-H]-	148.969	31661259
DeepCCS	[M+H]+	146.387	30932474
DeepCCS	[M-H]-	143.997	30932474
DeepCCS	[M-2H]-	177.969	30932474
DeepCCS	[M+Na]+	152.683	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]-	150.3	32859911
AllCCS	[M+Na-2H]-	150.7	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC(O)=CC=C1	3480.6	Standard polar	33892256
5-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC(O)=CC=C1	1889.0	Standard non polar	33892256
5-hydroxyphenylpropionylglycine	OC(=O)CN=C(O)CCC1=CC(O)=CC=C1	2235.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-hydroxyphenylpropionylglycine,1TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O)=C1	2298.0	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,1TMS,isomer #2	C[Si](C)(C)OC(CCC1=CC=CC(O)=C1)=NCC(=O)O	2255.7	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,1TMS,isomer #3	C[Si](C)(C)OC1=CC=CC(CCC(O)=NCC(=O)O)=C1	2276.8	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O)=C1)O[Si](C)(C)C	2264.4	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O[Si](C)(C)C)=C1	2240.9	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TMS,isomer #3	C[Si](C)(C)OC(CCC1=CC=CC(O[Si](C)(C)C)=C1)=NCC(=O)O	2244.4	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O[Si](C)(C)C)=C1)O[Si](C)(C)C	2261.1	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O)=C1	2511.0	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC(O)=C1)=NCC(=O)O	2496.7	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=CC(CCC(O)=NCC(=O)O)=C1	2487.1	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O)=C1)O[Si](C)(C)C(C)(C)C	2694.7	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1	2711.8	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)=NCC(=O)O	2715.4	Semi standard non polar	33892256
5-hydroxyphenylpropionylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CCC1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)O[Si](C)(C)C(C)(C)C	2843.0	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 - 5-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kft-3900000000-c9ec19cae6c037efa955	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive	splash10-00fr-7926700000-56002d36fe982e64e807	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-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 - 5-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-0290000000-8a5a937ee174a18c025c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-00di-4890000000-0247caceca083c770124	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-00dl-9300000000-6ba7818d53ea5d81096c	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-00di-9150000000-1f9f5353777f210a7133	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-00fr-9100000000-7b501e02a586e0a84a09	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-0adi-9000000000-7e7d3ac7baf12932c375	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-00di-0930000000-0d16e92e5b85a012d918	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-0a4i-1900000000-01a400f999212ca3b753	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-056u-8900000000-15d4d3ab3239d5208bd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-1960000000-79034512dcfe01eba8e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-00di-2900000000-8cd23af03446c6b11439	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-014i-8900000000-7daa6f009acfe1d14d2f	2021-09-24	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

131802907

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 5-hydroxyphenylpropionylglycine (HMDB0094726)

MOL for HMDB0094726 (5-hydroxyphenylpropionylglycine)

3D MOL for HMDB0094726 (5-hydroxyphenylpropionylglycine)

3D SDF for HMDB0094726 (5-hydroxyphenylpropionylglycine)

3D-SDF for HMDB0094726 (5-hydroxyphenylpropionylglycine)

PDB for HMDB0094726 (5-hydroxyphenylpropionylglycine)

3D PDB for HMDB0094726 (5-hydroxyphenylpropionylglycine)

SMILES for HMDB0094726 (5-hydroxyphenylpropionylglycine)

INCHI for HMDB0094726 (5-hydroxyphenylpropionylglycine)

Structure for HMDB0094726 (5-hydroxyphenylpropionylglycine)

3D Structure for HMDB0094726 (5-hydroxyphenylpropionylglycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra