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Showing NP-Card for Alpha-Hydroxyhippuric acid (NP0001043)

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Record Information
Version2.0
Created at2006-05-22 14:17:52 UTC
Updated at2024-09-17 15:43:53 UTC
NP-MRD IDNP0001043
Secondary Accession NumbersNone
Natural Product 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0001043 (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 NP0001043 (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
Download

3D SDF for NP0001043 (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>
NP0001043

> <DATABASE_NAME>
NP-MRD

> <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 NP0001043 (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 NP0001043 (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 NP0001043 (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 NP0001043 (Alpha-Hydroxyhippuric acid)

OC(NC(=O)C1=CC=CC=C1)C(O)=O
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INCHI for NP0001043 (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 Assignments
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 Mass195.1721 Da
Monoisotopic Mass195.05316 Da
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
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDHMDB0002404
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDNot Available
References
General References
  1. 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 ]
  2. Kalantari S, Chashmniam S, Nafar M, Samavat S, Rezaie D, Dalili N: A Noninvasive Urine Metabolome Panel as Potential Biomarkers for Diagnosis of T Cell-Mediated Renal Transplant Rejection. OMICS. 2020 Mar;24(3):140-147. doi: 10.1089/omi.2019.0158. [PubMed:32176594 ]
  3. Gonzalez de Llano D, Liu H, Khoo C, Moreno-Arribas MV, Bartolome B: Some New Findings Regarding the Antiadhesive Activity of Cranberry Phenolic Compounds and Their Microbial-Derived Metabolites against Uropathogenic Bacteria. J Agric Food Chem. 2019 Feb 27;67(8):2166-2174. doi: 10.1021/acs.jafc.8b05625. Epub 2019 Feb 12. [PubMed:30746933 ]