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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

HMDB0094724

Secondary Accession Numbers

HMDB94724

Metabolite Identification

Common Name

3-hydroxyphenylpropionylglycine

Description

3-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. Based on a literature review very few articles have been published on 3-hydroxyphenylpropionylglycine.

Structure

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

HMDB0094724
     RDKit          3D
3-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.3094    2.1853   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.3821    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.7751    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.0478   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.1655   -1.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.5852   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.8184    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.8294   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.0523   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.1709   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.1023   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.8378    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.7774    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.2663    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.2209    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.1410   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.1219    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7151    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.1233   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.3380    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.8876   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.4925   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.1157   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.5697   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.6833    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.5125    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.3368    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -2.0561    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.8927   -0.6998 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  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
 10 24  1  0
 12 25  1  0
 13 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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    1.4289    2.4750    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
    0.7145    2.0625    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
    0.0000    2.4750    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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  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>
HMDB0094724

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CC(O)=NCC(O)=O)C1=CC=CC=C1

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

> <INCHI_KEY>
VYBVJMVAEFUFQW-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.969542297270543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1,3-dihydroxy-3-phenylpropylidene)amino]acetic acid

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.6949800506666665

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.326638209948144

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.829305802352174

> <JCHEM_PKA_STRONGEST_BASIC>
1.622726839764735

> <JCHEM_POLAR_SURFACE_AREA>
90.12000000000002

> <JCHEM_REFRACTIVITY>
56.65330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1,3-dihydroxy-3-phenylpropylidene)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094724
     RDKit          3D
3-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.3094    2.1853   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.3821    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.7751    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.0478   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.1655   -1.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.5852   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.8184    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.8294   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.0523   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.1709   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.1023   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.8378    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.7774    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.2663    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.2209    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.1410   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.1219    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7151    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.1233   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.3380    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.8876   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.4925   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.1157   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.5697   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.6833    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.5125    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.3368    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -2.0561    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.8927   -0.6998 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  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
 10 24  1  0
 12 25  1  0
 13 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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   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       2.667   4.620   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       1.334   3.850   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       0.000   4.620   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    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7   11   12                                                       
CONECT    8    4    5    9                                                  
CONECT    9    6    8   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    HMDB0094724
HETATM    1  O1  UNL     1       2.309   2.185  -0.008  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.183   1.382   0.406  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.013   1.775   1.435  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.306   0.048  -0.206  1.00  0.00           C  
HETATM    5  N1  UNL     1       2.346  -0.166  -1.264  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.173  -0.585  -0.953  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.866  -0.818   0.369  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.121  -0.829  -2.006  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.060   0.052  -1.723  1.00  0.00           C  
HETATM   10  O4  UNL     1      -2.028  -0.171  -2.691  1.00  0.00           O  
HETATM   11  C6  UNL     1      -1.627  -0.102  -0.386  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.334   0.838   0.581  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.818   0.777   1.863  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.644  -0.266   2.237  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.953  -1.221   1.287  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.453  -1.141  -0.002  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.519   1.122   2.013  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.211  -0.715   0.609  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.331  -0.123  -0.636  1.00  0.00           H  
HETATM   20  H4  UNL     1       1.267  -0.338   1.154  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.121  -1.888  -2.110  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.574  -0.492  -2.961  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.729   1.116  -1.861  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.808  -0.570  -2.243  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.686   1.683   0.340  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.594   1.513   2.630  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.043  -0.337   3.253  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.609  -2.056   1.573  1.00  0.00           H  
HETATM   29  H13 UNL     1      -2.712  -1.893  -0.700  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   11   23
CONECT   10   24
CONECT   11   12   12   16
CONECT   12   13   25
CONECT   13   14   14   26
CONECT   14   15   27
CONECT   15   16   16   28
CONECT   16   29
END

HMDB0094724
     RDKit          3D
3-hydroxyphenylpropionylglycine
 29 29  0  0  0  0  0  0  0  0999 V2000
    2.3094    2.1853   -0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827    1.3821    0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131    1.7751    1.4351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.0478   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456   -0.1655   -1.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1731   -0.5852   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658   -0.8184    0.3694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212   -0.8294   -2.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    0.0523   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281   -0.1709   -2.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6269   -0.1023   -0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.8378    0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.7774    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6444   -0.2663    2.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527   -1.2209    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530   -1.1410   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192    1.1219    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2113   -0.7151    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.1233   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675   -0.3380    1.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206   -1.8876   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.4925   -2.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7292    1.1157   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077   -0.5697   -2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    1.6833    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935    1.5125    2.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0433   -0.3368    3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6090   -2.0561    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7123   -1.8927   -0.6998 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  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
 10 24  1  0
 12 25  1  0
 13 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-[(1,3-Dihydroxy-3-phenylpropylidene)amino]acetate	HMDB

Chemical Formula

C₁₁H₁₃NO₄

Average Molecular Weight

223.228

Monoisotopic Molecular Weight

223.084457903

IUPAC Name

2-[(1,3-dihydroxy-3-phenylpropylidene)amino]acetic acid

Traditional Name

[(1,3-dihydroxy-3-phenylpropylidene)amino]acetic acid

CAS Registry Number

Not Available

SMILES

OC(CC(O)=NCC(O)=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

VYBVJMVAEFUFQW-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
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Aromatic alcohol
Organic oxide
Alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 20971021)

Source

Exogenous

Exogenous (HMDB: HMDB0094724)

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	0.35	ALOGPS
logP	0.69	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	3.83	ChemAxon
pKa (Strongest Basic)	1.62	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	56.65 m³·mol⁻¹	ChemAxon
Polarizability	21.97 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]+	151.306	31661259
DarkChem	[M-H]-	148.006	31661259
DeepCCS	[M+H]+	147.477	30932474
DeepCCS	[M-H]-	145.082	30932474
DeepCCS	[M-2H]-	178.78	30932474
DeepCCS	[M+Na]+	153.55	30932474
AllCCS	[M+H]+	149.7	32859911
AllCCS	[M+H-H2O]+	145.9	32859911
AllCCS	[M+NH4]+	153.2	32859911
AllCCS	[M+Na]+	154.2	32859911
AllCCS	[M-H]-	150.2	32859911
AllCCS	[M+Na-2H]-	150.6	32859911
AllCCS	[M+HCOO]-	151.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.96 minutes	32390414
Predicted by Siyang on May 30, 2022	9.39 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1077.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	254.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	102.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	72.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	268.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	325.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	134.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	656.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	249.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	929.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	211.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	224.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	343.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	207.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	100.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyphenylpropionylglycine	OC(CC(O)=NCC(O)=O)C1=CC=CC=C1	3269.7	Standard polar	33892256
3-hydroxyphenylpropionylglycine	OC(CC(O)=NCC(O)=O)C1=CC=CC=C1	1817.7	Standard non polar	33892256
3-hydroxyphenylpropionylglycine	OC(CC(O)=NCC(O)=O)C1=CC=CC=C1	2104.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-hydroxyphenylpropionylglycine,1TMS,isomer #1	C[Si](C)(C)OC(CC(O)=NCC(=O)O)C1=CC=CC=C1	2039.3	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,1TMS,isomer #2	C[Si](C)(C)OC(CC(O)C1=CC=CC=C1)=NCC(=O)O	2041.2	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,1TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(O)CC(O)C1=CC=CC=C1	2096.1	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TMS,isomer #1	C[Si](C)(C)OC(CC(O[Si](C)(C)C)C1=CC=CC=C1)=NCC(=O)O	1984.3	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TMS,isomer #2	C[Si](C)(C)OC(=O)CN=C(O)CC(O[Si](C)(C)C)C1=CC=CC=C1	2043.5	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TMS,isomer #3	C[Si](C)(C)OC(=O)CN=C(CC(O)C1=CC=CC=C1)O[Si](C)(C)C	2038.5	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN=C(CC(O[Si](C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C	2022.5	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(O)=NCC(=O)O)C1=CC=CC=C1	2244.5	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(O)C1=CC=CC=C1)=NCC(=O)O	2293.3	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CC(O)C1=CC=CC=C1	2317.9	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)=NCC(=O)O	2442.7	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN=C(O)CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	2464.3	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CC(O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2481.7	Semi standard non polar	33892256
3-hydroxyphenylpropionylglycine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN=C(CC(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2622.8	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 - 3-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7910000000-7b73dcaf9086b755f219	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyphenylpropionylglycine GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4914200000-ee439484a9b057d148c4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-hydroxyphenylpropionylglycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-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 - 3-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-0190000000-6252e9ffdece33a80c0b	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-0fk9-7960000000-076eb77a1d9b1d8e408f	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-00fr-9200000000-e38398b3f017ae9b323e	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-05fr-9170000000-4e245d6a5cf383d7b23b	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-05fr-9100000000-7e843ed745fe22a09642	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-0adi-9000000000-facc034092f821dc8c95	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 10V, Negative-QTOF	splash10-00di-3790000000-fabf052ad633002c7550	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 20V, Negative-QTOF	splash10-00di-9100000000-ebb55c7c3f0c16faa52a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 40V, Negative-QTOF	splash10-0udi-9600000000-9870d5e92fdedb82122d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 10V, Positive-QTOF	splash10-00di-1930000000-3d3e52cf2552a09b8184	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 20V, Positive-QTOF	splash10-003r-4900000000-bdceac7919932335fb2e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-hydroxyphenylpropionylglycine 40V, Positive-QTOF	splash10-056r-9500000000-4ca51f36ffd1ce462ac9	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

74849635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802906

PDB ID

Not Available

ChEBI ID

177991

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 3-hydroxyphenylpropionylglycine (HMDB0094724)

MOL for HMDB0094724 (3-hydroxyphenylpropionylglycine)

3D MOL for HMDB0094724 (3-hydroxyphenylpropionylglycine)

3D SDF for HMDB0094724 (3-hydroxyphenylpropionylglycine)

3D-SDF for HMDB0094724 (3-hydroxyphenylpropionylglycine)

PDB for HMDB0094724 (3-hydroxyphenylpropionylglycine)

3D PDB for HMDB0094724 (3-hydroxyphenylpropionylglycine)

SMILES for HMDB0094724 (3-hydroxyphenylpropionylglycine)

INCHI for HMDB0094724 (3-hydroxyphenylpropionylglycine)

Structure for HMDB0094724 (3-hydroxyphenylpropionylglycine)

3D Structure for HMDB0094724 (3-hydroxyphenylpropionylglycine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra