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Showing NP-Card for Phenylacetylglycine (NP0000810)

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Record Information
Version2.0
Created at2005-11-16 15:48:42 UTC
Updated at2020-11-24 22:18:28 UTC
NP-MRD IDNP0000810
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhenylacetylglycine
DescriptionPhenylacetylglycine is an acyl glycine. Acyl glycines are normally minor metabolites of fatty acids. However, the excretion of certain acyl glycines is increased in several inborn errors of metabolism. In certain cases the measurement of these metabolites in body fluids can be used to diagnose disorders associated with mitochondrial fatty acid beta-oxidation. Acyl glycines are produced through the action of glycine N-acyltransferase (EC 2.3.1.13) Which is an enzyme that catalyzes the chemical reaction:. Acyl-CoA + glycine < -- > CoA + N-acylglycine. Phenylacetylglycine or PAG is a glycine conjugate of phenylacetic acid. Phenylacetic acid may arise from exposure to styrene (plastic) or through the consumption of fruits and vegetables. Phenylacetic acid is used in some perfumes, possessing a honey-like odour in low concentrations, and is also used in penicillin G production. PAG is a putative biomarker of phospholipidosis. Urinary PAG is elevated in animals exhibiting abnormal phospholipid accumulation in many tissues and may thus be useful as a surrogate biomarker for phospholipidosis. (PMID: 15764292 ) The presence of phenylacetylglycine in urine has been confirmed for dogs, rats and mice. However, the presence of this compound in human urine is controversial. GC-MS studies have not found this compound (PMID: 7492634 ) While NMR studies claimed to have identified it (PMID: 21167146 ). It appears that phenylacetylglycine may sometimes be mistaken for phenylacetylglutamine via NMR.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000810 (Phenylacetylglycine)

Phenylacetylglycine.mol
  Mrv1652305271900262D          

 14 14  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
Download

3D MOL for NP0000810 (Phenylacetylglycine)

HMDB0000821
     RDKit          3D
Phenylacetylglycine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.5919    0.0258    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.1087   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    0.2019   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.1066   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.0007    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.0217   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.0512   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.1297    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -0.1316    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.0679    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.0816   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.0761   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -1.2758   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.2783   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861    1.0519   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.0225   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -0.8149   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -0.0639    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.1242    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    0.6243    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    1.9708    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    2.0436   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.0099   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.2143   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -2.2159   -0.0192 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  1  0
  6  7  2  0
  6  8  1  0
  8  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
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for NP0000810 (Phenylacetylglycine)

Phenylacetylglycine.mol
  Mrv1652305271900262D          

 14 14  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   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
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   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
    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000810

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CNC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
UTYVDVLMYQPLQB-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.085212338243267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylacetamido)acetic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.5057108656666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.646653717913555

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.985264151206934

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9261944657280297

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.169100000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylacetylglycine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000810 (Phenylacetylglycine)

HMDB0000821
     RDKit          3D
Phenylacetylglycine
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.5919    0.0258    0.8181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4473    0.1087   -0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568    0.2019   -1.2204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0971    0.1066   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -0.0007    0.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.0217   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.0512   -1.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035   -0.1297    0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -0.1316    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296    1.0679    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934    1.0816   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.0761   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -1.2758   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.2783   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861    1.0519   -1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9410    1.0225   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -0.8149   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -0.0639    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.1242    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736    0.6243    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076    1.9708    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    2.0436   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2288   -0.0099   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.2143   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -2.2159   -0.0192 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  1  0
  6  7  2  0
  6  8  1  0
  8  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
  4 17  1  0
  5 18  1  0
  8 19  1  0
  8 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for NP0000810 (Phenylacetylglycine)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Phenylacetylglycine.mol                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    3    4    5                                                  
CONECT    2    3    6                                                       
CONECT    3    2    1                                                       
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    7    8    2                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9   10   14    8                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for NP0000810 (Phenylacetylglycine)

COMPND    HMDB0000821
HETATM    1  O1  UNL     1      -4.592   0.026   0.818  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.447   0.109  -0.413  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.557   0.202  -1.220  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.097   0.107  -0.993  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.126  -0.001   0.077  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.737  -0.022  -0.256  1.00  0.00           C  
HETATM    7  O3  UNL     1      -0.356   0.051  -1.452  1.00  0.00           O  
HETATM    8  C4  UNL     1       0.303  -0.130   0.791  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.650  -0.132   0.210  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.330   1.068   0.019  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.593   1.082  -0.524  1.00  0.00           C  
HETATM   12  C8  UNL     1       4.240  -0.076  -0.902  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.581  -1.276  -0.720  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.314  -1.278  -0.174  1.00  0.00           C  
HETATM   15  H1  UNL     1      -6.086   1.052  -1.383  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.941   1.023  -1.605  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.926  -0.815  -1.629  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.392  -0.064   1.084  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.126  -1.124   1.297  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.174   0.624   1.594  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.808   1.971   0.321  1.00  0.00           H  
HETATM   22  H8  UNL     1       4.090   2.044  -0.657  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.229  -0.010  -1.323  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.050  -2.214  -1.002  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.771  -2.216  -0.019  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7    7    8
CONECT    8    9   19   20
CONECT    9   10   10   14
CONECT   10   11   21
CONECT   11   12   12   22
CONECT   12   13   23
CONECT   13   14   14   24
CONECT   14   25
END
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SMILES for NP0000810 (Phenylacetylglycine)

OC(=O)CNC(=O)CC1=CC=CC=C1
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INCHI for NP0000810 (Phenylacetylglycine)

InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
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Synonyms
ValueSource
N-PhenacetylglycineChEBI
N-PhenylacetylglycineChEBI
Phenaceturic acidChEBI
PhenacetylglycineChEBI
PhenacetateGenerator
Phenacetic acidGenerator
((Phenylacetyl)amino)acetic acidHMDB
N-(Phenylacetyl)-glycineHMDB
N-(Phenylacetyl)glycineHMDB
PAAHMDB
PAGHMDB
PhenaceturateHMDB
Phenylacetyl glycineHMDB
[(Phenylacetyl)amino]acetateHMDB
[(Phenylacetyl)amino]acetic acidHMDB
PhenylacetylglycineMeSH
Chemical FormulaC10H11NO3
Average Mass193.1992 Da
Monoisotopic Mass193.07389 Da
IUPAC Name2-(2-phenylacetamido)acetic acid
Traditional Namephenylacetylglycine
CAS Registry Number500-98-1
SMILES
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
InChI KeyUTYVDVLMYQPLQB-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, simulated)v.dorna83@yahoo.comNot AvailableNot Available2021-08-07View Spectrum
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
Homo sapiensLOTUS Database
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Mus musculusLOTUS Database
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Trypanosoma bruceiLOTUS Database
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-alpha amino acids
Alternative Parents
Substituents
  • N-acyl-alpha-amino acid
  • Monocyclic benzene moiety
  • Benzenoid
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7.3 mg/mL at 11 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.66 g/LALOGPS
logP0.51ALOGPS
logP0.51ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.99ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.17 m³·mol⁻¹ChemAxon
Polarizability19.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000821
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022266
KNApSAcK IDNot Available
Chemspider ID61452
KEGG Compound IDC05598
BioCyc IDCPD-11715
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID4237
PubChem Compound68144
PDB IDNot Available
ChEBI ID27480
Good Scents IDNot Available
References
General References
  1. Wang Y, Holmes E, Nicholson JK, Cloarec O, Chollet J, Tanner M, Singer BH, Utzinger J: Metabonomic investigations in mice infected with Schistosoma mansoni: an approach for biomarker identification. Proc Natl Acad Sci U S A. 2004 Aug 24;101(34):12676-81. Epub 2004 Aug 16. [PubMed:15314235 ]
  2. Ito T, Kidouchi K, Sugiyama N, Kajita M, Chiba T, Niwa T, Wada Y: Liquid chromatographic-atmospheric pressure chemical ionization mass spectrometric analysis of glycine conjugates and urinary isovalerylglycine in isovaleric acidemia. J Chromatogr B Biomed Appl. 1995 Aug 18;670(2):317-22. [PubMed:8548022 ]
  3. Matsumoto M, Zhang CH, Kosugi C, Matsumoto I: Gas chromatography-mass spectrometric studies of canine urinary metabolism. J Vet Med Sci. 1995 Apr;57(2):205-11. [PubMed:7492634 ]
  4. Kang SM, Park JC, Shin MJ, Lee H, Oh J, Ryu DH, Hwang GS, Chung JH: (1)H nuclear magnetic resonance based metabolic urinary profiling of patients with ischemic heart failure. Clin Biochem. 2011 Mar;44(4):293-9. doi: 10.1016/j.clinbiochem.2010.11.010. Epub 2010 Dec 15. [PubMed:21167146 ]
  5. Delaney J, Neville WA, Swain A, Miles A, Leonard MS, Waterfield CJ: Phenylacetylglycine, a putative biomarker of phospholipidosis: its origins and relevance to phospholipid accumulation using amiodarone treated rats as a model. Biomarkers. 2004 May-Jun;9(3):271-90. [PubMed:15764292 ]