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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:43 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029104

Secondary Accession Numbers

HMDB29104

Metabolite Identification

Common Name

Tyrosyl-Glutamate

Description

Tyrosyl-Glutamate is a dipeptide composed of tyrosine and glutamate. It is an incomplete breakdown product of protein digestion or protein catabolism. Some dipeptides are known to have physiological or cell-signaling effects although most are simply short-lived intermediates on their way to specific amino acid degradation pathways following further proteolysis. This dipeptide has not yet been identified in human tissues or biofluids and so it is classified as an 'Expected' metabolite.

Structure

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

HMDB0029104
     RDKit          3D
Tyrosyl-Glutamate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8171   -1.6144   -1.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.2288   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.2886   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7095    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.7406    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1431    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.5121    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.9131    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.4665   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.0753   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.5554   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.1028   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.2485    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -1.5749    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.2724    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.6965   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.9253   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.0614    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.9844   -1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -2.4079    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.6953    2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.8712    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.5079   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.6236   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.7682    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.5031    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.8025   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.4515    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.1793    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.8804    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.7459   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.0317   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.7898    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.0581   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.1506    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.4992    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.9026   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.2107   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.9070   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -3.4633    0.7536 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 10  4  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 22 40  1  0
M  END


  Mrv1652304062014212D          

 22 22  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 10  4  1  0  0  0  0
 22 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029104

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)

> <INCHI_KEY>
PDSLRCZINIDLMU-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O6

> <MOLECULAR_WEIGHT>
310.306

> <EXACT_MASS>
310.116486308

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.5806697878079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.7038756135126465

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9913582546402044

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2057845481982117

> <JCHEM_PKA_STRONGEST_BASIC>
8.02070310037062

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
75.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029104
     RDKit          3D
Tyrosyl-Glutamate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8171   -1.6144   -1.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.2288   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.2886   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7095    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.7406    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1431    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.5121    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.9131    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.4665   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.0753   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.5554   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.1028   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.2485    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -1.5749    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.2724    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.6965   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.9253   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.0614    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.9844   -1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -2.4079    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.6953    2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.8712    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.5079   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.6236   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.7682    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.5031    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.8025   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.4515    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.1793    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.8804    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.7459   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.0317   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.7898    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.0581   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.1506    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.4992    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.9026   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.2107   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.9070   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -3.4633    0.7536 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 10  4  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       0.000  -4.620   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0029104
HETATM    1  N1  UNL     1      -1.817  -1.614  -1.499  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.011  -1.229  -0.361  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.081   0.289  -0.135  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.466   0.710   0.117  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.956   0.741   1.408  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.264   1.143   1.595  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.093   1.512   0.554  1.00  0.00           C  
HETATM    8  O1  UNL     1      -6.400   1.913   0.754  1.00  0.00           O  
HETATM    9  C7  UNL     1      -4.563   1.467  -0.720  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.279   1.075  -0.945  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.416  -1.555  -0.540  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.786  -2.103  -1.592  1.00  0.00           O  
HETATM   13  N2  UNL     1       1.341  -1.249   0.471  1.00  0.00           N  
HETATM   14  C10 UNL     1       2.735  -1.575   0.281  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.544  -0.272   0.369  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.081   0.696  -0.712  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.904   1.925  -0.565  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.794   2.061   0.313  1.00  0.00           O  
HETATM   19  O4  UNL     1       3.690   2.984  -1.432  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.179  -2.408   1.418  1.00  0.00           C  
HETATM   21  O5  UNL     1       2.361  -2.695   2.317  1.00  0.00           O  
HETATM   22  O6  UNL     1       4.481  -2.871   1.500  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.220  -1.508  -2.342  1.00  0.00           H  
HETATM   24  H2  UNL     1      -2.097  -2.624  -1.348  1.00  0.00           H  
HETATM   25  H3  UNL     1      -1.359  -1.768   0.543  1.00  0.00           H  
HETATM   26  H4  UNL     1      -0.431   0.503   0.739  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.673   0.803  -1.027  1.00  0.00           H  
HETATM   28  H6  UNL     1      -2.307   0.451   2.227  1.00  0.00           H  
HETATM   29  H7  UNL     1      -4.685   1.179   2.605  1.00  0.00           H  
HETATM   30  H8  UNL     1      -6.618   2.880   0.908  1.00  0.00           H  
HETATM   31  H9  UNL     1      -5.173   1.746  -1.566  1.00  0.00           H  
HETATM   32  H10 UNL     1      -2.840   1.032  -1.941  1.00  0.00           H  
HETATM   33  H11 UNL     1       1.085  -0.790   1.373  1.00  0.00           H  
HETATM   34  H12 UNL     1       2.930  -2.058  -0.697  1.00  0.00           H  
HETATM   35  H13 UNL     1       3.297   0.151   1.367  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.607  -0.499   0.284  1.00  0.00           H  
HETATM   37  H15 UNL     1       2.000   0.903  -0.570  1.00  0.00           H  
HETATM   38  H16 UNL     1       3.242   0.211  -1.703  1.00  0.00           H  
HETATM   39  H17 UNL     1       4.042   3.907  -1.250  1.00  0.00           H  
HETATM   40  H18 UNL     1       4.818  -3.463   0.754  1.00  0.00           H  
CONECT    1    2   23   24
CONECT    2    3   11   25
CONECT    3    4   26   27
CONECT    4    5    5   10
CONECT    5    6   28
CONECT    6    7    7   29
CONECT    7    8    9
CONECT    8   30
CONECT    9   10   10   31
CONECT   10   32
CONECT   11   12   12   13
CONECT   13   14   33
CONECT   14   15   20   34
CONECT   15   16   35   36
CONECT   16   17   37   38
CONECT   17   18   18   19
CONECT   19   39
CONECT   20   21   21   22
CONECT   22   40
END

HMDB0029104
     RDKit          3D
Tyrosyl-Glutamate
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.8171   -1.6144   -1.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -1.2288   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    0.2886   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.7095    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9561    0.7406    1.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2640    1.1431    1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0930    1.5121    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    1.9131    0.7539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    1.4665   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786    1.0753   -0.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4159   -1.5554   -0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863   -2.1028   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -1.2485    0.4715 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -1.5749    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436   -0.2724    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.6965   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037    1.9253   -0.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    2.0614    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900    2.9844   -1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790   -2.4079    1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -2.6953    2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4814   -2.8712    1.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2203   -1.5079   -2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0970   -2.6236   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.7682    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312    0.5031    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    0.8025   -1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.4515    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.1793    2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6177    2.8804    0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731    1.7459   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    1.0317   -1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849   -0.7898    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.0581   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.1506    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066   -0.4992    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.9026   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    0.2107   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    3.9070   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8175   -3.4633    0.7536 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 14 20  1  0
 20 21  2  0
 20 22  1  0
 10  4  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
 19 39  1  0
 22 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Tyrosyl-glutamic acid	Generator
L-Tyrosyl-L-glutamate	HMDB
Tyr-glu	HMDB
Tyrosine glutamate dipeptide	HMDB
Tyrosine-glutamate dipeptide	HMDB
Tyrosylglutamate	HMDB
Y-e dipeptide	HMDB
YE dipeptide	HMDB
2-{[2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}pentanedioate	HMDB

Chemical Formula

C₁₄H₁₈N₂O₆

Average Molecular Weight

310.306

Monoisotopic Molecular Weight

310.116486308

IUPAC Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid

Traditional Name

2-[2-amino-3-(4-hydroxyphenyl)propanamido]pentanedioic acid

CAS Registry Number

Not Available

SMILES

NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H18N2O6/c15-10(7-8-1-3-9(17)4-2-8)13(20)16-11(14(21)22)5-6-12(18)19/h1-4,10-11,17H,5-7,15H2,(H,16,20)(H,18,19)(H,21,22)

InChI Key

PDSLRCZINIDLMU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty amide
Amino acid
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid
Amine
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 27015276)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

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	-2.72	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.25 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-2.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	8.02	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	149.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	75.18 m³·mol⁻¹	ChemAxon
Polarizability	30.58 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]+	171.69	31661259
DarkChem	[M-H]-	167.477	31661259
DeepCCS	[M+H]+	170.535	30932474
DeepCCS	[M-H]-	168.177	30932474
DeepCCS	[M-2H]-	201.063	30932474
DeepCCS	[M+Na]+	176.628	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.6	32859911
AllCCS	[M+NH4]+	172.3	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	170.4	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	171.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Glutamate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O	4306.7	Standard polar	33892256
Tyrosyl-Glutamate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O	2339.5	Standard non polar	33892256
Tyrosyl-Glutamate	NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(O)=O	3160.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Glutamate,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)O)C(=O)O)C=C1	2944.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	2936.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CC=C(O)C=C1	2924.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O	2994.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)O)C(=O)O	2950.3	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	2882.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C	3148.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2975.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	2879.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)O)C(=O)O	2972.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)C=C1	2900.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	2818.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2928.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #7	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2856.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2943.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2867.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2823.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3028.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2864.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3044.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2862.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CCC(=O)O)C(=O)O	3068.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O	2902.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2872.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C	2903.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2863.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3065.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C	2918.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2836.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TMS,isomer #9	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2764.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2868.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2758.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2987.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #10	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2956.6	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2998.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2929.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2837.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #2	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2728.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3032.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2879.8	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2898.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2826.4	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3036.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	2853.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2883.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2798.7	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3054.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2919.8	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2940.3	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #8	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2878.5	Standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2801.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2822.2	Standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2957.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2865.2	Standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2857.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2823.5	Standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3038.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #3	C[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2930.4	Standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3040.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2908.2	Standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2961.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TMS,isomer #5	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2937.4	Standard non polar	33892256
Tyrosyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3026.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,6TMS,isomer #1	C[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2933.2	Standard non polar	33892256
Tyrosyl-Glutamate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CCC(=O)O)C(=O)O)C=C1	3201.3	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O	3198.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CC=C(O)C=C1	3203.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O	3235.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CCC(=O)O)C(=O)O	3209.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3428.3	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3550.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3464.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3423.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)O)C(=O)O	3458.3	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3435.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3340.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3420.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3376.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3422.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3371.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3601.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3722.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3587.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3708.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3575.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CCC(=O)O)C(=O)O	3736.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3677.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3640.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3655.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3624.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CCC(=O)O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3801.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C	3693.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3519.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3497.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3790.6	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3447.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3904.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3590.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3890.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.5	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3816.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3419.3	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3994.2	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3540.7	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3854.1	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3490.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.1	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3847.9	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3475.4	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4006.8	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CCC(=O)O)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3546.6	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3858.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3537.3	Standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3695.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3508.1	Standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4163.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3653.9	Standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3991.4	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3622.9	Standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4201.0	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3703.4	Standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4194.5	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)O)N(C(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3695.2	Standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.7	Semi standard non polar	33892256
Tyrosyl-Glutamate,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Glutamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Glutamate 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 - Tyrosyl-Glutamate 10V, Positive-QTOF	splash10-01ox-0491000000-0885c937eb86ce307087	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 20V, Positive-QTOF	splash10-0gbi-0920000000-3f02bcf0e9f6b5f28474	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 40V, Positive-QTOF	splash10-0a4r-2900000000-9ee0c587bbf5b9f00c38	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 10V, Negative-QTOF	splash10-0a4i-0189000000-38594314e506ac9a1102	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 20V, Negative-QTOF	splash10-07dn-0891000000-8f85cdaa44636345fb7c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 40V, Negative-QTOF	splash10-0m2a-3900000000-3235fb5c5315a5b664ff	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 10V, Positive-QTOF	splash10-03dr-0913000000-c25f1889b6e37a15d9b2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 20V, Positive-QTOF	splash10-000i-0900000000-25ce2b574d2d06fc3886	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 40V, Positive-QTOF	splash10-0a4l-4900000000-1e50d60bca7d364f4d03	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 10V, Negative-QTOF	splash10-054p-0982000000-ab4ad7633419d413ba21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 20V, Negative-QTOF	splash10-0w59-0910000000-f984d780c31b6c34b15f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Glutamate 40V, Negative-QTOF	splash10-109r-5900000000-9c69cde437edaae3d124	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	25037050	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	27015276	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal cancer	25037050	details

Associated Disorders and Diseases

Disease References

Colorectal cancer

Sinha R, Ahn J, Sampson JN, Shi J, Yu G, Xiong X, Hayes RB, Goedert JJ: Fecal Microbiota, Fecal Metabolome, and Colorectal Cancer Interrelations. PLoS One. 2016 Mar 25;11(3):e0152126. doi: 10.1371/journal.pone.0152126. eCollection 2016. [PubMed:27015276 ]
Goedert JJ, Sampson JN, Moore SC, Xiao Q, Xiong X, Hayes RB, Ahn J, Shi J, Sinha R: Fecal metabolomics: assay performance and association with colorectal cancer. Carcinogenesis. 2014 Sep;35(9):2089-96. doi: 10.1093/carcin/bgu131. Epub 2014 Jul 18. [PubMed:25037050 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112108

KNApSAcK ID

Not Available

Chemspider ID

14526366

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19816750

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

Magherini F, Busti S, Gamberi T, Sacco E, Raugei G, Manao G, Ramponi G, Modesti A, Vanoni M: In Saccharomyces cerevisiae an unbalanced level of tyrosine phosphorylation down-regulates the Ras/PKA pathway. Int J Biochem Cell Biol. 2006 Mar;38(3):444-60. Epub 2005 Nov 2. [PubMed:16297653 ]
Kessler M, Baudry M, Cummins JT, Way S, Lynch G: Induction of glutamate binding sites in hippocampal membranes by transient exposure to high concentrations of glutamate or glutamate analogs. J Neurosci. 1986 Feb;6(2):355-63. [PubMed:2869112 ]

Showing metabocard for Tyrosyl-Glutamate (HMDB0029104)

MOL for HMDB0029104 (Tyrosyl-Glutamate)

3D MOL for HMDB0029104 (Tyrosyl-Glutamate)

3D SDF for HMDB0029104 (Tyrosyl-Glutamate)

3D-SDF for HMDB0029104 (Tyrosyl-Glutamate)

PDB for HMDB0029104 (Tyrosyl-Glutamate)

3D PDB for HMDB0029104 (Tyrosyl-Glutamate)

SMILES for HMDB0029104 (Tyrosyl-Glutamate)

INCHI for HMDB0029104 (Tyrosyl-Glutamate)

Structure for HMDB0029104 (Tyrosyl-Glutamate)

3D Structure for HMDB0029104 (Tyrosyl-Glutamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra