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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:29 UTC

Update Date

2022-03-07 02:52:10 UTC

HMDB ID

HMDB0029451

Secondary Accession Numbers

HMDB29451

Metabolite Identification

Common Name

gamma-Glutaminyl-4-hydroxybenzene

Description

gamma-Glutaminyl-4-hydroxybenzene, also known as N-(4-hydroxyphenyl)-L-glutamine or gamma-GHB, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on gamma-Glutaminyl-4-hydroxybenzene.

Structure

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

HMDB0029451
     RDKit          3D
gamma-Glutaminyl-4-hydroxybenzene
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4031    2.8285    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.7347   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.6486   -1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.5649    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.1112   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0317    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.4677   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.7217   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.4194    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.1932    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.8320   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.5860   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3149   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0797   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.1991    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -3.3146    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -2.0981    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    2.8966    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.0576   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.7702    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -0.2082    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.9827   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.2586   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.6763    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.4182   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.7496    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    2.0903    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    1.4151   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.6129   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.9799   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.4988    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END


  Mrv0541 05061304472D          

 17 17  0  0  0  0            999 V2000
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    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
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029451

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c12-10(15)6-5-9(11(16)17)13-7-1-3-8(14)4-2-7/h1-4,9,13-14H,5-6H2,(H2,12,15)(H,16,17)

> <INCHI_KEY>
SKLQABVRGGRTIT-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.2399

> <EXACT_MASS>
238.095356946

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.864923767354867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-1.7063708061645098

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.149143350937878

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4567137396437357

> <JCHEM_PKA_STRONGEST_BASIC>
8.09879224906283

> <JCHEM_POLAR_SURFACE_AREA>
113.64

> <JCHEM_REFRACTIVITY>
72.3604

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(C-hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029451
     RDKit          3D
gamma-Glutaminyl-4-hydroxybenzene
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4031    2.8285    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.7347   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.6486   -1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.5649    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.1112   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0317    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.4677   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.7217   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.4194    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.1932    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.8320   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.5860   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3149   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0797   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.1991    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -3.3146    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -2.0981    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    2.8966    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.0576   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.7702    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -0.2082    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.9827   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.2586   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.6763    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.4182   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.7496    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    2.0903    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    1.4151   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.6129   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.9799   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.4988    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -5.335   7.700   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.334   6.930   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       6.668  10.010   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  10.010   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334  10.010   0.000  0.00  0.00           O+0
CONECT    1    3    7                                                       
CONECT    2    4    7                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    6    9                                                       
CONECT    6    5   10                                                       
CONECT    7    1    2   13                                                  
CONECT    8    3    4   14                                                  
CONECT    9    5   11   13                                                  
CONECT   10    6   12   15                                                  
CONECT   11    9   16   17                                                  
CONECT   12   10                                                            
CONECT   13    7    9                                                       
CONECT   14    8                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   11                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0029451
HETATM    1  N1  UNL     1      -3.403   2.829   0.375  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.276   1.735  -0.262  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.728   1.649  -1.558  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.635   0.565   0.418  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.407   0.111  -0.304  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.756  -1.032   0.414  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.447  -1.468  -0.284  1.00  0.00           N  
HETATM    8  C5  UNL     1       1.633  -0.722  -0.411  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.810   0.419   0.328  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.971   1.193   0.217  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.982   0.832  -0.642  1.00  0.00           C  
HETATM   12  O2  UNL     1       5.143   1.586  -0.767  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.808  -0.315  -1.386  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.649  -1.080  -1.270  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.614  -2.199   0.611  1.00  0.00           C  
HETATM   16  O3  UNL     1      -1.294  -3.315   0.137  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.783  -2.098   1.321  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.063   2.897   1.353  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.479   1.058  -1.869  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.444   0.770   1.487  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.460  -0.208   0.402  1.00  0.00           H  
HETATM   22  H5  UNL     1      -0.742   0.983  -0.462  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.743  -0.259  -1.331  1.00  0.00           H  
HETATM   24  H7  UNL     1      -0.359  -0.676   1.415  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.409  -2.418  -0.725  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.046   0.750   1.034  1.00  0.00           H  
HETATM   27  H10 UNL     1       3.082   2.090   0.814  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.967   1.415  -0.184  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.600  -0.613  -2.070  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.508  -1.980  -1.852  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.870  -2.499   2.235  1.00  0.00           H  
CONECT    1    2    2   18
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   15   24
CONECT    7    8   25
CONECT    8    9    9   14
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   13
CONECT   12   28
CONECT   13   14   14   29
CONECT   14   30
CONECT   15   16   16   17
CONECT   17   31
END

HMDB0029451
     RDKit          3D
gamma-Glutaminyl-4-hydroxybenzene
 31 31  0  0  0  0  0  0  0  0999 V2000
   -3.4031    2.8285    0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2757    1.7347   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    1.6486   -1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    0.5649    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067    0.1112   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.0317    0.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.4677   -0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332   -0.7217   -0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    0.4194    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    1.1932    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.8320   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    1.5860   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079   -0.3149   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.0797   -1.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6136   -2.1991    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -3.3146    0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7828   -2.0981    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631    2.8966    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793    1.0576   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.7702    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604   -0.2082    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    0.9827   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -0.2586   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585   -0.6763    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092   -2.4182   -0.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.7496    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823    2.0903    0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665    1.4151   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.6129   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -1.9799   -1.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -2.4988    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 14  8  1  0
  1 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
 17 31  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutaminyl-4-hydroxybenzene	Generator
Γ-glutaminyl-4-hydroxybenzene	Generator
gamma-GHB	HMDB
gamma-L-Glutaminyl-4-hydroxybenzene	HMDB
N-(4-Hydroxyphenyl)-L-glutamine	HMDB
N-(p-Hydroxyphenyl)-L-glutamine	HMDB
4-(C-Hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoate	HMDB

Chemical Formula

C₁₁H₁₄N₂O₄

Average Molecular Weight

238.2399

Monoisotopic Molecular Weight

238.095356946

IUPAC Name

4-(C-hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoic acid

Traditional Name

4-(C-hydroxycarbonimidoyl)-2-[(4-hydroxyphenyl)amino]butanoic acid

CAS Registry Number

30382-24-2

SMILES

OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H14N2O4/c12-10(15)6-5-9(11(16)17)13-7-1-3-8(14)4-2-7/h1-4,9,13-14H,5-6H2,(H2,12,15)(H,16,17)

InChI Key

SKLQABVRGGRTIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
P-aminophenol
Aminophenol
Phenylalkylamine
Aniline or substituted anilines
1-hydroxy-2-unsubstituted benzenoid
Phenol
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Amino acid
Secondary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029451)
Cytoplasm (HMDB: HMDB0029451)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029451)

Source

Endogenous

Endogenous (HMDB: HMDB0029451)

Plant

Plant (HMDB: HMDB0029451)

Exogenous

Food

Food (HMDB: HMDB0029451)

Vegetable

Mushroom

Exogenous (HMDB: HMDB0029451)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	231.5 °C	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
Water Solubility	0.31 g/L	ALOGPS
logP	0.62	ALOGPS
logP	-1.7	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	113.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.36 m³·mol⁻¹	ChemAxon
Polarizability	23.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	157.25	31661259
DarkChem	[M-H]-	153.624	31661259
DeepCCS	[M+H]+	152.525	30932474
DeepCCS	[M-H]-	150.167	30932474
DeepCCS	[M-2H]-	184.239	30932474
DeepCCS	[M+Na]+	159.405	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	150.0	32859911
AllCCS	[M+NH4]+	156.8	32859911
AllCCS	[M+Na]+	157.8	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	153.6	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutaminyl-4-hydroxybenzene	OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O	3955.6	Standard polar	33892256
gamma-Glutaminyl-4-hydroxybenzene	OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O	2561.3	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene	OC(=N)CCC(NC1=CC=C(O)C=C1)C(O)=O	2696.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutaminyl-4-hydroxybenzene,1TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(NC1=CC=C(O)C=C1)C(=O)O	2628.9	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(NC(CCC(=N)O)C(=O)O)C=C1	2630.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=N)O)NC1=CC=C(O)C=C1	2623.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TMS,isomer #4	C[Si](C)(C)N=C(O)CCC(NC1=CC=C(O)C=C1)C(=O)O	2603.6	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TMS,isomer #5	C[Si](C)(C)N(C1=CC=C(O)C=C1)C(CCC(=N)O)C(=O)O	2573.6	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2621.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #10	C[Si](C)(C)N=C(O)CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C	2622.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #2	C[Si](C)(C)OC(=N)CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2655.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #3	C[Si](C)(C)N=C(CCC(NC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C	2597.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #4	C[Si](C)(C)OC(=N)CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C	2605.0	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=N)O)NC1=CC=C(O[Si](C)(C)C)C=C1	2616.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C(N(C(CCC(=N)O)C(=O)O)[Si](C)(C)C)C=C1	2619.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #7	C[Si](C)(C)N=C(O)CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2626.1	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #8	C[Si](C)(C)N=C(O)CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2661.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=N)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C	2593.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #1	C[Si](C)(C)OC(=N)CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2577.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #10	C[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C	2602.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #2	C[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C	2570.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #3	C[Si](C)(C)OC(=N)CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2544.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #4	C[Si](C)(C)N=C(CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2548.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #5	C[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C	2507.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #6	C[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2530.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #7	C[Si](C)(C)N=C(O)CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2603.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=N)O)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2523.9	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TMS,isomer #9	C[Si](C)(C)N=C(O)CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2613.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #1	C[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2559.9	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #1	C[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2332.2	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #2	C[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2499.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #2	C[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2346.8	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #3	C[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2519.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #3	C[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2389.0	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #4	C[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2448.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #4	C[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2380.6	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #5	C[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2600.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TMS,isomer #5	C[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2352.0	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,5TMS,isomer #1	C[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2461.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,5TMS,isomer #1	C[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C)N(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C)O[Si](C)(C)C	2346.7	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(NC1=CC=C(O)C=C1)C(=O)O	2897.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(NC(CCC(=N)O)C(=O)O)C=C1	2897.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)NC1=CC=C(O)C=C1	2916.0	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(O)CCC(NC1=CC=C(O)C=C1)C(=O)O	2854.1	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C1=CC=C(O)C=C1)C(CCC(=N)O)C(=O)O	2850.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3166.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3076.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3170.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCC(NC1=CC=C(O)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3121.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=N)CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3104.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3153.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(N(C(CCC(=N)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3097.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3089.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N=C(O)CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3128.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3090.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=N)CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3353.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3237.4	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)O[Si](C)(C)C(C)(C)C	3307.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=N)CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3278.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCC(NC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3263.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3209.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3217.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(O)CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3306.3	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=N)O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3228.9	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N=C(O)CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3264.7	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3451.5	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(NC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3047.9	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3391.6	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=N)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3103.1	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3411.2	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3050.5	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3325.6	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3061.7	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3435.8	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3071.7	Standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3527.6	Semi standard non polar	33892256
gamma-Glutaminyl-4-hydroxybenzene,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3158.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-2900000000-e8b01f0d352d6ab6b9e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene GC-MS (3 TMS) - 70eV, Positive	splash10-00du-8159600000-ce8c1004b35acbcf1c2a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 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 - gamma-Glutaminyl-4-hydroxybenzene 10V, Positive-QTOF	splash10-007c-0490000000-2ae2624f4ffd617ae9b9	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 20V, Positive-QTOF	splash10-00fu-1950000000-79d9df138dc8e6f5d3e0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 40V, Positive-QTOF	splash10-001j-6900000000-edc5cc9243f4e97c9f9b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 10V, Negative-QTOF	splash10-000i-0390000000-402e3627176e184d1f5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 20V, Negative-QTOF	splash10-000f-3940000000-c6c65ac5497c11edc055	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 40V, Negative-QTOF	splash10-0006-9200000000-54e0122f3be595e7bbbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 10V, Negative-QTOF	splash10-000i-0390000000-4f2ac916679fd77c09a4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 20V, Negative-QTOF	splash10-0006-9520000000-1a693f69729214b62f7e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 40V, Negative-QTOF	splash10-05fu-7900000000-718769b9f35745d5f88f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 10V, Positive-QTOF	splash10-0019-1690000000-317e0ddd3b107b7da8bc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 20V, Positive-QTOF	splash10-005c-0900000000-b12c6bda23db3e80cfc8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutaminyl-4-hydroxybenzene 40V, Positive-QTOF	splash10-001i-8900000000-c38a596ea0ffe5f33958	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB000566

KNApSAcK ID

Not Available

Chemspider ID

13488471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22621428

PDB ID

Not Available

ChEBI ID

168851

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for gamma-Glutaminyl-4-hydroxybenzene (HMDB0029451)

MOL for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

3D MOL for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

3D SDF for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

3D-SDF for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

PDB for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

3D PDB for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

SMILES for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

INCHI for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

Structure for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

3D Structure for HMDB0029451 (gamma-Glutaminyl-4-hydroxybenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra