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Showing metabocard for Alpha-Hydroxyhippuric acid (HMDB0002404)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:52 UTC
Update Date2023-02-21 17:16:23 UTC
HMDB IDHMDB0002404
Secondary Accession Numbers
  • HMDB02404
Metabolite Identification
Common NameAlpha-Hydroxyhippuric acid
DescriptionAlpha-Hydroxyhippuric acid, also known as alpha-hydroxybenzoylglycine or a-hydroxyhippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Alpha-Hydroxyhippuric acid (or Benzamidohydroxyacetic acid) is a carboxylic acid occasionally present in human biofluids. Alpha-hydroxyhippuric acid should not be confused with 2-hydroxyhippuric acid. It is used in the formulation of some herbicides and inks to enhance their action (Patents US 1996-657134, US 1975-627965). It is a substrate for the enzyme peptidyl-alpha-hydroxyglycine alpha-amidating lyase. Alpha-Hydroxyhippuric acid (or Benzamidohydroxyacetic acid) is a hippuric acid derivative that is occasionally present in human biofluids.
Structure
Data?1676999783
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002404 (Alpha-Hydroxyhippuric acid)

Untitled Document-1
  Mrv1652305271900022D          

 14 14  0  0  0  0            999 V2000
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for HMDB0002404 (Alpha-Hydroxyhippuric acid)

HMDB0002404
     RDKit          3D
Alpha-Hydroxyhippuric acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5456    1.5369    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.6276    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.1141   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.1632    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.5698   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.0219    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.5895    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.5192   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    0.3760    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.1180    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    0.9136    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.0697   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -0.8321   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6010   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.8858   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.0065    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.4307   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.4485   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.8851    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    1.5086    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.2520   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.5843   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.2180   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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3D SDF for HMDB0002404 (Alpha-Hydroxyhippuric acid)

Untitled Document-1
  Mrv1652305271900022D          

 14 14  0  0  0  0            999 V2000
    1.7862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.2375    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002404

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(NC(=O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)

> <INCHI_KEY>
GCWCVCCEIQXUQU-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37927412803407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(phenylformamido)acetic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.23680579733333326

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.838440829900975

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973411864866809

> <JCHEM_PKA_STRONGEST_BASIC>
-2.352955241206125

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
47.3161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxybenzoylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0002404 (Alpha-Hydroxyhippuric acid)

HMDB0002404
     RDKit          3D
Alpha-Hydroxyhippuric acid
 23 23  0  0  0  0  0  0  0  0999 V2000
    0.5456    1.5369    1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398    0.6276    0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436   -0.1141   -0.1747 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    0.1632    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793    0.5698   -1.0706 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363   -1.0219    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.5895    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.5192   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947    0.3760    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    1.1180    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    0.9136    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.0697   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9626   -0.8321   -0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6182   -0.6010   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.8858   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.0065    0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.4307   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -1.4485   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    1.8851    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2648    1.5086    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.2520   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -1.5843   -1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.2180   -1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  2  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
 14 23  1  0
M  END
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PDB for HMDB0002404 (Alpha-Hydroxyhippuric acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-1                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       3.334   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.667   0.000   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.667  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.001   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.668   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.668   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.334   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.668  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2   12   13                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0002404 (Alpha-Hydroxyhippuric acid)

COMPND    HMDB0002404
HETATM    1  O1  UNL     1       0.546   1.537   1.266  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.240   0.628   0.456  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.244  -0.114  -0.175  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.637   0.163   0.103  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.279   0.570  -1.071  1.00  0.00           O  
HETATM    6  C3  UNL     1       3.336  -1.022   0.648  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.947  -1.589   1.720  1.00  0.00           O  
HETATM    8  O4  UNL     1       4.436  -1.519  -0.025  1.00  0.00           O  
HETATM    9  C4  UNL     1      -1.195   0.376   0.200  1.00  0.00           C  
HETATM   10  C5  UNL     1      -2.168   1.118   0.832  1.00  0.00           C  
HETATM   11  C6  UNL     1      -3.517   0.914   0.619  1.00  0.00           C  
HETATM   12  C7  UNL     1      -3.925  -0.070  -0.258  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.963  -0.832  -0.909  1.00  0.00           C  
HETATM   14  C9  UNL     1      -1.618  -0.601  -0.673  1.00  0.00           C  
HETATM   15  H1  UNL     1       1.069  -0.886  -0.860  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.675   1.006   0.848  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.735   1.431  -0.978  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.558  -1.448  -1.022  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.837   1.885   1.517  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.265   1.509   1.127  1.00  0.00           H  
HETATM   21  H7  UNL     1      -4.976  -0.252  -0.444  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.327  -1.584  -1.581  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.910  -1.218  -1.201  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   15
CONECT    4    5    6   16
CONECT    5   17
CONECT    6    7    7    8
CONECT    8   18
CONECT    9   10   10   14
CONECT   10   11   19
CONECT   11   12   12   20
CONECT   12   13   21
CONECT   13   14   14   22
CONECT   14   23
END
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SMILES for HMDB0002404 (Alpha-Hydroxyhippuric acid)

OC(NC(=O)C1=CC=CC=C1)C(O)=O
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INCHI for HMDB0002404 (Alpha-Hydroxyhippuric acid)

InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Benzoylamino)-2-hydroxyacetic acidChEBI
2-Benzamidooxyacetic acidChEBI
alpha-HydroxybenzoylglycineChEBI
2-(Benzoylamino)-2-hydroxyacetateGenerator
2-BenzamidooxyacetateGenerator
a-HydroxybenzoylglycineGenerator
Α-hydroxybenzoylglycineGenerator
a-HydroxyhippateGenerator
a-Hydroxyhippic acidGenerator
alpha-HydroxyhippateGenerator
alpha-Hydroxyhippic acidGenerator
Α-hydroxyhippateGenerator
Α-hydroxyhippic acidGenerator
(benzoylamino)Hydroxyacetic acidHMDB
a-Hydroxyhippuric acidHMDB
Benzamidohydroxyacetic acidHMDB
2-benzamido-2-hydroxyacetic acidHMDB
Chemical FormulaC9H9NO4
Average Molecular Weight195.1721
Monoisotopic Molecular Weight195.053157781
IUPAC Name2-hydroxy-2-(phenylformamido)acetic acid
Traditional Nameα-hydroxybenzoylglycine
CAS Registry Number16555-77-4
SMILES
OC(NC(=O)C1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
InChI KeyGCWCVCCEIQXUQU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHippuric acids
Alternative Parents
Substituents
  • Hippuric acid
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Benzoyl
  • Alpha-hydroxy acid
  • Hydroxy acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Alkanolamine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility6.98 g/LALOGPS
logP0.02ALOGPS
logP0.24ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.97ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.32 m³·mol⁻¹ChemAxon
Polarizability18.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.10631661259
DarkChem[M-H]-140.24231661259
DeepCCS[M+H]+136.55330932474
DeepCCS[M-H]-132.76430932474
DeepCCS[M-2H]-170.15630932474
DeepCCS[M+Na]+145.69430932474
AllCCS[M+H]+142.532859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+146.332859911
AllCCS[M+Na]+147.432859911
AllCCS[M-H]-140.232859911
AllCCS[M+Na-2H]-140.832859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Alpha-Hydroxyhippuric acidOC(NC(=O)C1=CC=CC=C1)C(O)=O2887.5Standard polar33892256
Alpha-Hydroxyhippuric acidOC(NC(=O)C1=CC=CC=C1)C(O)=O1667.7Standard non polar33892256
Alpha-Hydroxyhippuric acidOC(NC(=O)C1=CC=CC=C1)C(O)=O1926.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alpha-Hydroxyhippuric acid,1TMS,isomer #1C[Si](C)(C)OC(NC(=O)C1=CC=CC=C1)C(=O)O1899.2Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,1TMS,isomer #2C[Si](C)(C)OC(=O)C(O)NC(=O)C1=CC=CC=C11912.0Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,1TMS,isomer #3C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(O)C(=O)O1895.3Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TMS,isomer #1C[Si](C)(C)OC(=O)C(NC(=O)C1=CC=CC=C1)O[Si](C)(C)C1919.7Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TMS,isomer #2C[Si](C)(C)OC(C(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1901.8Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TMS,isomer #3C[Si](C)(C)OC(=O)C(O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1882.7Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1912.6Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1938.4Standard non polar33892256
Alpha-Hydroxyhippuric acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C2121.6Standard polar33892256
Alpha-Hydroxyhippuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(NC(=O)C1=CC=CC=C1)C(=O)O2165.3Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O)NC(=O)C1=CC=CC=C12162.6Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(O)C(=O)O2143.1Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(NC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C2369.1Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(C(=O)O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2377.6Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(O)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2359.7Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2553.4Semi standard non polar33892256
Alpha-Hydroxyhippuric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2525.6Standard non polar33892256
Alpha-Hydroxyhippuric acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2508.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Hydroxyhippuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-73a7f3900a711e8a94072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Hydroxyhippuric acid GC-MS (2 TMS) - 70eV, Positivesplash10-0a4i-7910000000-b85807358682f3a094112017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alpha-Hydroxyhippuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-0a4i-0900000000-9b07e4ee1a8f9db651492012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0a6r-6900000000-7b0e8a30517b23b0263b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-004i-9100000000-9ae7b0145c67d052d47b2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Positive-QTOFsplash10-0a4i-0900000000-9d44153bb067c89c2b162021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Positive-QTOFsplash10-0a4i-2900000000-1fbc8c87d355aa29a9c12021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 35V, Negative-QTOFsplash10-00di-9000000000-4433974ac27e1f621b642021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Negative-QTOFsplash10-0006-0900000000-352809026e192619d4c92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Positive-QTOFsplash10-004i-9000000000-ac62237b406d49908a862021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Positive-QTOFsplash10-00di-3900000000-fd11e8f4708dd7560a6f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Positive-QTOFsplash10-00dj-0900000000-420b38c43363bf1b23b22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Positive-QTOFsplash10-00di-0900000000-55b5c81f565b325271d92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Negative-QTOFsplash10-0006-9000000000-1d3f5b2813cddb6d4fff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Negative-QTOFsplash10-0006-9100000000-4cb5bfec032eb6d713d62021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Negative-QTOFsplash10-00di-9000000000-4a2d1d90f936ad8d40532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Negative-QTOFsplash10-00di-9000000000-345044fb6cdd97fdc7bb2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Negative-QTOFsplash10-00di-9000000000-4530fc6717126c57c6a42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Negative-QTOFsplash10-00di-9000000000-ca2de08b7f6e4b7039cd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Negative-QTOFsplash10-006x-9000000000-2c3fab5dccab795d7bed2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Positive-QTOFsplash10-052b-1900000000-58339d589f3e5dec8c052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Positive-QTOFsplash10-0a4i-0900000000-43d872c4a194be6879f32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Positive-QTOFsplash10-0a4i-9700000000-15f8eeaa4a21fb1a75662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Negative-QTOFsplash10-006x-0900000000-1ab58e19d68e75f969072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 20V, Negative-QTOFsplash10-00fu-3900000000-3b3169762a50a47654e32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 40V, Negative-QTOFsplash10-006x-9100000000-c875b025d62a85893e812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alpha-Hydroxyhippuric acid 10V, Positive-QTOFsplash10-0a4i-0900000000-8b6e1a2d59c8177ff4622021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022997
KNApSAcK IDNot Available
Chemspider ID396607
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6667
PubChem Compound450272
PDB IDNot Available
ChEBI ID68451
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceFukuoka, Masamichi; Kiyohara, Tuyoshi; Kobayashi, Tetsu; Kojima, Shuji; Tanaka, Akira; Kubodera, Akiko. Synthesis and preclinical evaluation of technetium-99m-labeled hippurate analogs. Nuclear Medicine and Biology (1995), 22(2), 181-91.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Wang X, Wang X, Xie G, Zhou M, Yu H, Lin Y, Du G, Luo G, Jia W, Liu P: Urinary metabolite variation is associated with pathological progression of the post-hepatitis B cirrhosis patients. J Proteome Res. 2012 Jul 6;11(7):3838-47. doi: 10.1021/pr300337s. Epub 2012 Jun 7. [PubMed:22624806 ]
  2. Chufan EE, De M, Eipper BA, Mains RE, Amzel LM: Amidation of bioactive peptides: the structure of the lyase domain of the amidating enzyme. Structure. 2009 Jul 15;17(7):965-73. doi: 10.1016/j.str.2009.05.008. [PubMed:19604476 ]