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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2009-11-30 15:51:12 UTC

Update Date

2022-09-22 18:34:21 UTC

HMDB ID

HMDB0013220

Secondary Accession Numbers

HMDB13220

Metabolite Identification

Common Name

Beta-Citryl-L-glutamic acid

Description

Beta-Citryl-L-glutamic acid, also known as b-citryl-L-glutamate, belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Beta-Citryl-L-glutamic acid.

Structure

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

HMDB0013220
     RDKit          3D
Beta-Citryl-L-glutamic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.6717    0.6146    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -0.1862    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7710    3.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.4599    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.3322   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.0971   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.4771   -0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.4280   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -1.6311   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.0221    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.3488    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2526   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4820   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.3614   -3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.3071   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.8797    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.6283    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3035    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -1.4295    3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.9112   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.8212   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.6786   -3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.2772    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.1265    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -1.5521    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.4056   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0274   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.9884   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.4619   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    1.5951    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.3383   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    0.0539   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    2.2839   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9328    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.8805    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.7753    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0475   -3.8790 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 22 37  1  0
M  END


  Mrv1652303102016512D          

 22 21  0  0  0  0            999 V2000
   11.1969   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9595   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -6.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094   -8.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969   -9.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3720   -9.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6094  -10.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -8.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8468   -7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6718   -7.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -7.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -6.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1489   -5.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8634   -5.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4343   -5.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0219   -6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1969   -6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -5.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7844   -7.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7198   -7.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013220

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)

> <INCHI_KEY>
GAQNUGISBQJMKO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO10

> <MOLECULAR_WEIGHT>
321.2375

> <EXACT_MASS>
321.069595705

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.47473467027954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.72

> <JCHEM_LOGP>
-2.2123571543333336

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.4124267432239854

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.877210386137355

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993979263628124

> <JCHEM_POLAR_SURFACE_AREA>
198.52999999999994

> <JCHEM_REFRACTIVITY>
63.71170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013220
     RDKit          3D
Beta-Citryl-L-glutamic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.6717    0.6146    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -0.1862    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7710    3.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.4599    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.3322   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.0971   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.4771   -0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.4280   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -1.6311   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.0221    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.3488    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2526   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4820   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.3614   -3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.3071   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.8797    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.6283    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3035    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -1.4295    3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.9112   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.8212   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.6786   -3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.2772    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.1265    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -1.5521    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.4056   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0274   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.9884   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.4619   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    1.5951    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.3383   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    0.0539   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    2.2839   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9328    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.8805    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.7753    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0475   -3.8790 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 22 37  1  0
M  END

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      20.901 -14.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.361 -14.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.591 -13.339   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      17.051 -13.339   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      19.361 -12.005   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.671 -16.007   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.901 -17.339   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.361 -17.339   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      21.671 -18.673   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      23.211 -16.007   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      23.981 -14.673   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      25.521 -14.673   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.211 -13.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.545 -12.569   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.545 -11.029   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      25.878 -10.259   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      23.211 -10.259   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.441 -12.005   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.901 -12.005   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.131 -10.671   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      20.131 -13.339   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      21.877 -14.109   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   22                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

COMPND    HMDB0013220
HETATM    1  O1  UNL     1       4.672   0.615   1.478  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.779  -0.186   1.844  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.921  -0.771   3.094  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.641  -0.460   0.937  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.804   0.332  -0.315  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.663   0.097  -1.299  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.415   0.477  -0.693  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.658  -0.428  -0.481  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.592  -1.631  -0.810  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.946   0.022   0.161  1.00  0.00           C  
HETATM   11  O4  UNL     1      -1.844   1.349   0.440  1.00  0.00           O  
HETATM   12  C7  UNL     1      -3.072  -0.253  -0.845  1.00  0.00           C  
HETATM   13  C8  UNL     1      -2.856   0.482  -2.098  1.00  0.00           C  
HETATM   14  O5  UNL     1      -3.691   0.361  -3.025  1.00  0.00           O  
HETATM   15  O6  UNL     1      -1.766   1.307  -2.306  1.00  0.00           O  
HETATM   16  C9  UNL     1      -2.153  -0.880   1.330  1.00  0.00           C  
HETATM   17  C10 UNL     1      -3.357  -0.628   2.131  1.00  0.00           C  
HETATM   18  O7  UNL     1      -4.127   0.304   1.841  1.00  0.00           O  
HETATM   19  O8  UNL     1      -3.637  -1.430   3.211  1.00  0.00           O  
HETATM   20  C11 UNL     1       1.985   0.911  -2.502  1.00  0.00           C  
HETATM   21  O9  UNL     1       1.227   1.821  -2.911  1.00  0.00           O  
HETATM   22  O10 UNL     1       3.142   0.679  -3.204  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.330  -0.277   3.878  1.00  0.00           H  
HETATM   24  H2  UNL     1       1.719  -0.126   1.492  1.00  0.00           H  
HETATM   25  H3  UNL     1       2.591  -1.552   0.768  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.802   1.406  -0.051  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.765   0.027  -0.793  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.648  -0.988  -1.573  1.00  0.00           H  
HETATM   29  H7  UNL     1       0.289   1.462  -0.394  1.00  0.00           H  
HETATM   30  H8  UNL     1      -1.606   1.595   1.347  1.00  0.00           H  
HETATM   31  H9  UNL     1      -3.089  -1.338  -1.100  1.00  0.00           H  
HETATM   32  H10 UNL     1      -4.058   0.054  -0.452  1.00  0.00           H  
HETATM   33  H11 UNL     1      -1.753   2.284  -2.047  1.00  0.00           H  
HETATM   34  H12 UNL     1      -2.145  -1.933   0.912  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.296  -0.881   2.040  1.00  0.00           H  
HETATM   36  H14 UNL     1      -2.970  -1.775   3.875  1.00  0.00           H  
HETATM   37  H15 UNL     1       3.227  -0.048  -3.879  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   20   28
CONECT    7    8   29
CONECT    8    9    9   10
CONECT   10   11   12   16
CONECT   11   30
CONECT   12   13   31   32
CONECT   13   14   14   15
CONECT   15   33
CONECT   16   17   34   35
CONECT   17   18   18   19
CONECT   19   36
CONECT   20   21   21   22
CONECT   22   37
END

HMDB0013220
     RDKit          3D
Beta-Citryl-L-glutamic acid
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.6717    0.6146    1.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7787   -0.1862    1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -0.7710    3.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -0.4599    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040    0.3322   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.0971   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    0.4771   -0.6926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -0.4280   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -1.6311   -0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9463    0.0221    0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.3488    0.4401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2526   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    0.4820   -2.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.3614   -3.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7659    1.3071   -2.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1534   -0.8797    1.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -0.6283    2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1271    0.3035    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6372   -1.4295    3.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9846    0.9112   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    1.8212   -2.9112 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    0.6786   -3.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3295   -0.2772    3.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -0.1265    1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -1.5521    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023    1.4056   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.0274   -0.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -0.9884   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.4619   -0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6064    1.5951    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888   -1.3383   -1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    0.0539   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533    2.2839   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -1.9328    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -0.8805    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700   -1.7753    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.0475   -3.8790 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  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 10 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  6 20  1  0
 20 21  2  0
 20 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
 11 30  1  0
 12 31  1  0
 12 32  1  0
 15 33  1  0
 16 34  1  0
 16 35  1  0
 19 36  1  0
 22 37  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
b-Citryl-L-glutamate	Generator
b-Citryl-L-glutamic acid	Generator
beta-Citryl-L-glutamate	Generator
Β-citryl-L-glutamate	Generator
Β-citryl-L-glutamic acid	Generator
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioate	HMDB
3-(((1,3-Dicarboxypropyl)amino)carbonyl)-3-hydroxy-pentanedioic acid	HMDB
beta-Citrylglutamic acid	HMDB
2-{[3-carboxy-2-(carboxymethyl)-1,2-dihydroxypropylidene]amino}pentanedioate	Generator

Chemical Formula

C₁₁H₁₅NO₁₀

Average Molecular Weight

321.2375

Monoisotopic Molecular Weight

321.069595705

IUPAC Name

2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

Traditional Name

2-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanamido]pentanedioic acid

CAS Registry Number

69281-09-0

SMILES

OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H15NO10/c13-6(14)2-1-5(9(19)20)12-10(21)11(22,3-7(15)16)4-8(17)18/h5,22H,1-4H2,(H,12,21)(H,13,14)(H,15,16)(H,17,18)(H,19,20)

InChI Key

GAQNUGISBQJMKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha-amino acid
Tetracarboxylic acid or derivatives
N-acyl-alpha amino acid or derivatives
Fatty amide
N-acyl-amine
Fatty acyl
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0013220)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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	39.5 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.2	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	198.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	63.71 m³·mol⁻¹	ChemAxon
Polarizability	27.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	173.8	31661259
DarkChem	[M-H]-	169.454	31661259
DeepCCS	[M+H]+	166.105	30932474
DeepCCS	[M-H]-	163.747	30932474
DeepCCS	[M-2H]-	196.633	30932474
DeepCCS	[M+Na]+	172.198	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.8	32859911
AllCCS	[M+NH4]+	169.0	32859911
AllCCS	[M+Na]+	169.7	32859911
AllCCS	[M-H]-	165.9	32859911
AllCCS	[M+Na-2H]-	165.9	32859911
AllCCS	[M+HCOO]-	166.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.02 minutes	32390414
Predicted by Siyang on May 30, 2022	10.4336 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.9 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	369.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	641.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	245.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	45.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	155.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	60.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	258.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	267.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	783.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	572.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	68.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	947.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	189.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	702.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	287.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	636.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Beta-Citryl-L-glutamic acid	OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O	4257.6	Standard polar	33892256
Beta-Citryl-L-glutamic acid	OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O	1962.3	Standard non polar	33892256
Beta-Citryl-L-glutamic acid	OC(=O)CCC(NC(=O)C(O)(CC(O)=O)CC(O)=O)C(O)=O	2804.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Beta-Citryl-L-glutamic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O	2567.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #2	C[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2656.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #3	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2570.6	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(O)(CC(=O)O)CC(=O)O	2597.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)C(CCC(=O)O)C(=O)O	2643.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)C(=O)O	2633.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #10	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2639.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C	2674.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)C(=O)O	2562.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O[Si](C)(C)C	2580.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C	2633.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2621.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C	2655.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #7	C[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2691.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #8	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2571.3	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TMS,isomer #9	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2600.6	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2600.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2668.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2709.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #12	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2593.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #13	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2618.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #14	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2637.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2638.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2677.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(=O)O	2564.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2569.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2618.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C	2632.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #8	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	2603.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2625.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O	2593.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2672.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #11	C[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2614.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2615.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2662.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C)[Si](C)(C)C	2680.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2586.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #6	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2615.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2618.3	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2605.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TMS,isomer #9	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2650.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2586.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2621.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2639.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C)CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2581.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C)(O[Si](C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2630.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2621.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2696.7	Standard non polar	33892256
Beta-Citryl-L-glutamic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC(=O)O[Si](C)(C)C)(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2902.4	Standard polar	33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O	2848.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2881.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O	2855.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(O)(CC(=O)O)CC(=O)O	2866.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)C(CCC(=O)O)C(=O)O	2917.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O	3091.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3113.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C	3114.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3073.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3075.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C	3105.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	3081.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C	3099.6	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CC(=O)O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3139.6	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	3091.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3097.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3280.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3317.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3336.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3305.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3316.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3302.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3287.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3330.3	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3301.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3303.4	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3316.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O)[Si](C)(C)C(C)(C)C	3306.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O	3286.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3281.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O	3485.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)CC(O)(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.6	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3483.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3513.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3518.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3486.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3507.2	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3497.8	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3468.0	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3510.1	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3640.7	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC(=O)O[Si](C)(C)C(C)(C)C)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3693.9	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC(=O)O)(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3685.3	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(O)(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3637.5	Semi standard non polar	33892256
Beta-Citryl-L-glutamic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CC(CC(=O)O[Si](C)(C)C(C)(C)C)(O[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3689.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002b-1930000000-f36ee082e433cc47c6f3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (5 TMS) - 70eV, Positive	splash10-0006-1091044000-5c7938d4325ca5e19a2e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Beta-Citryl-L-glutamic acid 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 - Beta-Citryl-L-glutamic acid 10V, Positive-QTOF	splash10-0udi-0279000000-0341e5d12ae45ccd46e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Positive-QTOF	splash10-0kyl-0191000000-8f2b3b25e2d3f5380738	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Positive-QTOF	splash10-0zi0-3910000000-d1aea0f6b7d0fa748a99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Negative-QTOF	splash10-046r-0093000000-8b98b7d8bddbcbc7ee77	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Negative-QTOF	splash10-0n4i-1492000000-2f8015a18554a6aba01c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Negative-QTOF	splash10-0zi1-2900000000-787d43df3efaa137c067	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Positive-QTOF	splash10-0kk9-0915000000-5775f15ad5559535731b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Positive-QTOF	splash10-05q9-1900000000-c9df24b02ee4412a97ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Positive-QTOF	splash10-03di-9500000000-729bfe087f2a8cea8a61	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 10V, Negative-QTOF	splash10-0fk9-0319000000-d76eb60c6891b086c86e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 20V, Negative-QTOF	splash10-0zpi-0953000000-c7f7e365b997bcdd61fd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Beta-Citryl-L-glutamic acid 40V, Negative-QTOF	splash10-0a4l-9600000000-552168f199e5be959fd5	2021-09-25	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

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB029339

KNApSAcK ID

Not Available

Chemspider ID

19992713

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21125622

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

Not Available

Showing metabocard for Beta-Citryl-L-glutamic acid (HMDB0013220)

MOL for HMDB0013220 (Beta-Citryl-L-glutamic acid)

3D MOL for HMDB0013220 (Beta-Citryl-L-glutamic acid)

3D SDF for HMDB0013220 (Beta-Citryl-L-glutamic acid)

3D-SDF for HMDB0013220 (Beta-Citryl-L-glutamic acid)

PDB for HMDB0013220 (Beta-Citryl-L-glutamic acid)

3D PDB for HMDB0013220 (Beta-Citryl-L-glutamic acid)

SMILES for HMDB0013220 (Beta-Citryl-L-glutamic acid)

INCHI for HMDB0013220 (Beta-Citryl-L-glutamic acid)

Structure for HMDB0013220 (Beta-Citryl-L-glutamic acid)

3D Structure for HMDB0013220 (Beta-Citryl-L-glutamic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra