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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:03:21 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035993

Secondary Accession Numbers

HMDB35993

Metabolite Identification

Common Name

N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine

Description

N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make N5-(3,4-dioxo-1,5-cyclohexadien-1-yl)-L-glutamine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine.

Structure

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

HMDB0035993
     RDKit          3D
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9412    1.1690    1.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0607    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    0.3153    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -0.7144    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.3195    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.7314    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.1448   -0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.7731   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.5482   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1603   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.0579   -3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.0315   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.2904   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2985    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.6453    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.0745   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    0.9226   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.8611   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    0.9236    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.9924    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.8635    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.3822    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.3188    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6943    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -0.8985   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.0038   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.6458   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.2202    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.8389    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.8148   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

  Mrv0541 02241215472D          

 18 18  0  0  0  0            999 V2000
   -2.0233    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.0852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    1.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4207    1.1498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035993

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)

> <INCHI_KEY>
PIJUAYKLMIQQRF-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O5

> <MOLECULAR_WEIGHT>
252.2234

> <EXACT_MASS>
252.074621504

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
23.041851138151266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

> <ALOGPS_LOGP>
-2.00

> <JCHEM_LOGP>
-3.1313071377922808

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.574256729507923

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9894035110576938

> <JCHEM_PKA_STRONGEST_BASIC>
8.912073114180355

> <JCHEM_POLAR_SURFACE_AREA>
126.56

> <JCHEM_REFRACTIVITY>
62.81660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035993
     RDKit          3D
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9412    1.1690    1.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0607    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    0.3153    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -0.7144    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.3195    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.7314    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.1448   -0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.7731   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.5482   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1603   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.0579   -3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.0315   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.2904   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2985    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.6453    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.0745   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    0.9226   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.8611   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    0.9236    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.9924    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.8635    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.3822    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.3188    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6943    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -0.8985   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.0038   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.6458   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.2202    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.8389    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.8148   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.777   0.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.777   1.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -5.317   0.159   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.777  -1.381   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.112   2.470   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -2.442   2.470   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.688  -2.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.353  -1.700   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.018  -2.470   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.353  -0.159   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.317  -1.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.652  -2.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.985  -1.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.985  -0.162   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.652   0.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.317  -0.162   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.652   2.146   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.317   0.609   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1                                                            
CONECT    4    1    7                                                       
CONECT    5    2                                                            
CONECT    6    2                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   17                                                  
CONECT   16   11   15                                                       
CONECT   17   15                                                            
CONECT   18   14                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0035993
HETATM    1  N1  UNL     1      -3.941   1.169   1.966  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.428   0.061   1.147  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.967   0.315   0.975  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.240  -0.714   0.158  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.189  -0.320   0.083  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.618   0.731   0.651  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.080  -1.145  -0.642  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.448  -0.773  -0.717  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.984  -0.548  -1.902  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.391  -0.160  -2.062  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.920   0.058  -3.173  1.00  0.00           O  
HETATM   12  C8  UNL     1       5.185  -0.032  -0.841  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.389   0.290  -0.833  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.513  -0.299   0.425  1.00  0.00           C  
HETATM   15  C10 UNL     1       3.238  -0.645   0.501  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.198   0.074  -0.102  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.110   0.923  -0.356  1.00  0.00           O  
HETATM   18  O5  UNL     1      -3.980  -0.861  -1.122  1.00  0.00           O  
HETATM   19  H1  UNL     1      -4.844   0.924   2.410  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.991   1.992   1.327  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.653  -0.864   1.713  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.516   0.382   1.986  1.00  0.00           H  
HETATM   23  H5  UNL     1      -1.864   1.319   0.487  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.256  -1.694   0.706  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.669  -0.899  -0.822  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.726  -2.004  -1.105  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.390  -0.646  -2.794  1.00  0.00           H  
HETATM   28  H10 UNL     1       5.049  -0.220   1.375  1.00  0.00           H  
HETATM   29  H11 UNL     1       2.761  -0.839   1.458  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.225  -1.815  -0.898  1.00  0.00           H  
CONECT    1    2   19   20
CONECT    2    3   16   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6    6    7
CONECT    7    8   26
CONECT    8    9    9   15
CONECT    9   10   27
CONECT   10   11   11   12
CONECT   12   13   13   14
CONECT   14   15   15   28
CONECT   15   29
CONECT   16   17   17   18
CONECT   18   30
END

HMDB0035993
     RDKit          3D
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine
 30 30  0  0  0  0  0  0  0  0999 V2000
   -3.9412    1.1690    1.9658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280    0.0607    1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9666    0.3153    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404   -0.7144    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -0.3195    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176    0.7314    0.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800   -1.1448   -0.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.7731   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -0.5482   -1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3906   -0.1603   -2.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201    0.0579   -3.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1849   -0.0315   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    0.2904   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2985    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.6453    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.0745   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103    0.9226   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.8611   -1.1219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8443    0.9236    2.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    1.9924    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.8635    1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159    0.3822    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.3188    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -1.6943    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -0.8985   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262   -2.0038   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -0.6458   -2.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494   -0.2202    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -0.8389    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -1.8148   -0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  7 26  1  0
  9 27  1  0
 14 28  1  0
 15 29  1  0
 18 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
gamma-L-Glutaminyl-3,4-benzoquinone	HMDB
N-(3,4-dioxo-1,5-Cyclohexadien-1-yl)-L-glutamine	HMDB
2-Amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)-C-hydroxycarbonimidoyl]butanoate	Generator

Chemical Formula

C₁₁H₁₂N₂O₅

Average Molecular Weight

252.2234

Monoisotopic Molecular Weight

252.074621504

IUPAC Name

2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

Traditional Name

2-amino-4-[(3,4-dioxocyclohexa-1,5-dien-1-yl)carbamoyl]butanoic acid

CAS Registry Number

30382-25-3

SMILES

NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O5/c12-7(11(17)18)2-4-10(16)13-6-1-3-8(14)9(15)5-6/h1,3,5,7H,2,4,12H2,(H,13,16)(H,17,18)

InChI Key

PIJUAYKLMIQQRF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamine and derivatives

Alternative Parents

Substituents

Glutamine or derivatives
Alpha-amino acid
O-benzoquinone
Quinone
Fatty amide
N-acyl-amine
Fatty acyl
Vinylogous amide
Amino acid
Cyclic ketone
Secondary carboxylic acid amide
Carboxamide group
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Organopnictogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035993)
Cytoplasm (HMDB: HMDB0035993)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035993)

Source

Exogenous

Exogenous (HMDB: HMDB0035993)

Food

Food (HMDB: HMDB0035993)

Plant (HMDB: HMDB0035993)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035993)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.03 g/L	ALOGPS
logP	-2	ALOGPS
logP	-3.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	8.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	126.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	62.82 m³·mol⁻¹	ChemAxon
Polarizability	23.04 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]+	158.951	31661259
DarkChem	[M-H]-	155.859	31661259
DeepCCS	[M+H]+	159.275	30932474
DeepCCS	[M-H]-	156.917	30932474
DeepCCS	[M-2H]-	189.803	30932474
DeepCCS	[M+Na]+	165.368	30932474
AllCCS	[M+H]+	154.4	32859911
AllCCS	[M+H-H2O]+	151.0	32859911
AllCCS	[M+NH4]+	157.6	32859911
AllCCS	[M+Na]+	158.5	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	155.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine	NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O	3992.3	Standard polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine	NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O	2243.3	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine	NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(O)=O	2874.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC(=O)C(=O)C=C1	2678.2	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O	2750.7	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C1=CC(=O)C(=O)C=C1	2690.9	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C	2781.4	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C	2478.5	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C	2704.3	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C	2422.8	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #3	C[Si](C)(C)N(C(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C	2884.4	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #3	C[Si](C)(C)N(C(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C	2542.4	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)C(=O)O	2769.6	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)C(=O)O	2479.6	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2885.7	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2577.7	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2751.1	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2572.9	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC(=O)C(=O)C=C1	2888.2	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TMS,isomer #3	C[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C1=CC(=O)C(=O)C=C1	2619.1	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2818.2	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2665.5	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)NC1=CC(=O)C(=O)C=C1	2936.8	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O	3017.0	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(N)C(=O)O)C1=CC(=O)C(=O)C=C1	2930.5	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3285.2	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	2918.6	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C	3166.9	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C	2835.0	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3390.5	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(CCC(=O)NC1=CC(=O)C(=O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	2949.9	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	3234.5	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O	2887.0	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.0	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC1=CC(=O)C(=O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.1	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3410.4	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3129.7	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(=O)C(=O)C=C1	3546.1	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1=CC(=O)C(=O)C=C1	3176.6	Standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3740.2	Semi standard non polar	33892256
N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C1=CC(=O)C(=O)C=C1)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3390.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05al-9560000000-d86f45a94a2d4f301ab4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine GC-MS (1 TMS) - 70eV, Positive	splash10-0a4i-5390000000-e3fffcd145ccffc1ae9a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 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 - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 10V, Positive-QTOF	splash10-0pbi-0290000000-979c43a8cf5f6ded9d97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 20V, Positive-QTOF	splash10-0a4r-3970000000-8a6cbaf019d375fdfa51	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 40V, Positive-QTOF	splash10-0a4i-9400000000-ed37e8a8b3f77ab74883	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 10V, Negative-QTOF	splash10-0udi-0190000000-8adcae7c5842c13fcd52	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 20V, Negative-QTOF	splash10-0fl0-1890000000-9992a6ae295bb1fd75c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 40V, Negative-QTOF	splash10-00di-9700000000-d7c3279f25a1dd144a8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 10V, Negative-QTOF	splash10-0ue9-0190000000-062a1748ce379468cb61	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 20V, Negative-QTOF	splash10-00di-4940000000-e6563539b9f246219ec3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 40V, Negative-QTOF	splash10-00di-7900000000-04c15c08c49a3f436d96	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 10V, Positive-QTOF	splash10-0f89-5790000000-377a4542a2cd53a19a93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 20V, Positive-QTOF	splash10-001i-9520000000-91024928e1631136354c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine 40V, Positive-QTOF	splash10-05gi-9700000000-d401c342e20e5d825d57	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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
Predicted 1D NMR	¹³C 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

FDB014801

KNApSAcK ID

Not Available

Chemspider ID

35014059

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751895

PDB ID

Not Available

ChEBI ID

Not Available

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 N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine (HMDB0035993)

MOL for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

3D MOL for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

3D SDF for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

3D-SDF for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

PDB for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

3D PDB for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

SMILES for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

INCHI for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

Structure for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

3D Structure for HMDB0035993 (N5-(3,4-Dioxo-1,5-cyclohexadien-1-yl)-L-glutamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra