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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:52:30 UTC

Update Date

2021-09-26 23:05:37 UTC

HMDB ID

HMDB0252797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

gamma-Glutamyldopa

Description

gamma-Glutamyldopa, also known as γ-glutamyldopa, 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. Based on a literature review very few articles have been published on gamma-Glutamyldopa. This compound has been identified in human blood as reported by (PMID: 31557052 ). Gamma-glutamyldopa is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically gamma-Glutamyldopa is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0252797
     RDKit          3D
gamma-Glutamyldopa
 41 41  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1168    0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.7656    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.1652    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.1049    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -0.8505    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -1.6825   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.8666    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -1.8179   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.0296   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.0323   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2543   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.1893   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    1.8733    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    2.8425    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.5967   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2483    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.3357   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.6481    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -2.5223    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6085   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    0.4163    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.2027   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.8390    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.1508   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.8049    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.6494    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.1400   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -1.2236    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.1234    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.0721    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.1809    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -2.4400   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.7254   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.5010   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5024   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    3.2063    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    2.6388    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.8117    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -1.3282   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -3.6255   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -1.0074    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
M  END

  Mrv1652309112112522D          

 23 23  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  4 22  1  0  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252797

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O7/c15-8(13(20)21)2-4-12(19)16-9(14(22)23)5-7-1-3-10(17)11(18)6-7/h1,3,6,8-9,17-18H,2,4-5,15H2,(H,16,19)(H,20,21)(H,22,23)

> <INCHI_KEY>
KEKSCSDLHBLBDJ-UHFFFAOYSA-N

> <FORMULA>
C14H18N2O7

> <MOLECULAR_WEIGHT>
326.305

> <EXACT_MASS>
326.111400928

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.768958704899063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.812055796213178

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.515570398909408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7712691067019248

> <JCHEM_PKA_STRONGEST_BASIC>
8.998341135951383

> <JCHEM_POLAR_SURFACE_AREA>
170.17999999999998

> <JCHEM_REFRACTIVITY>
77.1659

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252797
     RDKit          3D
gamma-Glutamyldopa
 41 41  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1168    0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.7656    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.1652    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.1049    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -0.8505    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -1.6825   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.8666    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -1.8179   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.0296   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.0323   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2543   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.1893   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    1.8733    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    2.8425    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.5967   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2483    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.3357   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.6481    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -2.5223    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6085   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    0.4163    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.2027   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.8390    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.1508   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.8049    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.6494    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.1400   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -1.2236    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.1234    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.0721    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.1809    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -2.4400   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.7254   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.5010   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5024   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    3.2063    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    2.6388    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.8117    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -1.3282   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -3.6255   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -1.0074    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.337   1.540   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17                                                            
CONECT   22    4                                                            
CONECT   23    3                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

COMPND    HMDB0252797
HETATM    1  N1  UNL     1       4.212   2.117   0.668  1.00  0.00           N  
HETATM    2  C1  UNL     1       4.574   0.766   1.064  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.604  -0.165   0.367  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.180   0.105   0.750  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.311  -0.851   0.021  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.845  -1.682  -0.751  1.00  0.00           O  
HETATM    7  N2  UNL     1      -0.096  -0.867   0.157  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.881  -1.818  -0.577  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.678  -1.030  -1.599  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.574  -0.032  -0.964  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.158   1.254  -0.704  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.973   2.189  -0.117  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.282   1.873   0.248  1.00  0.00           C  
HETATM   14  O2  UNL     1      -5.090   2.842   0.842  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.713   0.597  -0.004  1.00  0.00           C  
HETATM   16  O3  UNL     1      -6.006   0.248   0.345  1.00  0.00           O  
HETATM   17  C12 UNL     1      -3.865  -0.336  -0.601  1.00  0.00           C  
HETATM   18  C13 UNL     1      -1.736  -2.648   0.276  1.00  0.00           C  
HETATM   19  O4  UNL     1      -1.762  -2.522   1.523  1.00  0.00           O  
HETATM   20  O5  UNL     1      -2.547  -3.608  -0.302  1.00  0.00           O  
HETATM   21  C14 UNL     1       5.933   0.416   0.572  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.652   1.203  -0.095  1.00  0.00           O  
HETATM   23  O7  UNL     1       6.450  -0.839   0.855  1.00  0.00           O  
HETATM   24  H1  UNL     1       4.008   2.151  -0.356  1.00  0.00           H  
HETATM   25  H2  UNL     1       4.950   2.805   0.934  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.487   0.649   2.161  1.00  0.00           H  
HETATM   27  H4  UNL     1       3.705  -0.140  -0.721  1.00  0.00           H  
HETATM   28  H5  UNL     1       3.826  -1.224   0.678  1.00  0.00           H  
HETATM   29  H6  UNL     1       1.920   1.123   0.343  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.000   0.072   1.831  1.00  0.00           H  
HETATM   31  H8  UNL     1      -0.543  -0.181   0.794  1.00  0.00           H  
HETATM   32  H9  UNL     1      -0.172  -2.440  -1.188  1.00  0.00           H  
HETATM   33  H10 UNL     1      -2.302  -1.725  -2.224  1.00  0.00           H  
HETATM   34  H11 UNL     1      -1.013  -0.501  -2.310  1.00  0.00           H  
HETATM   35  H12 UNL     1      -1.132   1.502  -0.990  1.00  0.00           H  
HETATM   36  H13 UNL     1      -2.644   3.206   0.088  1.00  0.00           H  
HETATM   37  H14 UNL     1      -6.029   2.639   1.112  1.00  0.00           H  
HETATM   38  H15 UNL     1      -6.700   0.812   0.771  1.00  0.00           H  
HETATM   39  H16 UNL     1      -4.225  -1.328  -0.788  1.00  0.00           H  
HETATM   40  H17 UNL     1      -3.524  -3.625  -0.007  1.00  0.00           H  
HETATM   41  H18 UNL     1       6.986  -1.007   1.686  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3   21   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6    6    7
CONECT    7    8   31
CONECT    8    9   18   32
CONECT    9   10   33   34
CONECT   10   11   11   17
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   15
CONECT   14   37
CONECT   15   16   17   17
CONECT   16   38
CONECT   17   39
CONECT   18   19   19   20
CONECT   20   40
CONECT   21   22   22   23
CONECT   23   41
END

HMDB0252797
     RDKit          3D
gamma-Glutamyldopa
 41 41  0  0  0  0  0  0  0  0999 V2000
    4.2122    2.1168    0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742    0.7656    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   -0.1652    0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799    0.1049    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3105   -0.8505    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -1.6825   -0.7512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.8666    0.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -1.8179   -0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.0296   -1.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5737   -0.0323   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581    1.2543   -0.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    2.1893   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824    1.8733    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0896    2.8425    0.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.5967   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    0.2483    0.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.3357   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -2.6481    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625   -2.5223    1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.6085   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9328    0.4163    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    1.2027   -0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -0.8390    0.8546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.1508   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    2.8049    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    0.6494    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7051   -0.1400   -0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -1.2236    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    1.1234    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.0721    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5428   -0.1809    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -2.4400   -1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.7254   -2.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -0.5010   -2.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1322    1.5024   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    3.2063    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0295    2.6388    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7001    0.8117    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2254   -1.3282   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -3.6255   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   -1.0074    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 17 10  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  7 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
g-Glutamyldopa	Generator
Γ-glutamyldopa	Generator

Chemical Formula

C₁₄H₁₈N₂O₇

Average Molecular Weight

326.305

Monoisotopic Molecular Weight

326.111400928

IUPAC Name

2-amino-4-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}butanoic acid

Traditional Name

2-amino-4-{[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H18N2O7/c15-8(13(20)21)2-4-12(19)16-9(14(22)23)5-7-1-3-10(17)11(18)6-7/h1,3,6,8-9,17-18H,2,4-5,15H2,(H,16,19)(H,20,21)(H,22,23)

InChI Key

KEKSCSDLHBLBDJ-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
Gamma-glutamyl alpha-amino acid
Tyrosine or derivatives
Phenylalanine or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
Catechol
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Dicarboxylic acid or derivatives
Fatty acyl
Secondary carboxylic acid amide
Amino acid
Carboxamide group
Amino acid or derivatives
Carboxylic acid
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organic oxygen compound
Primary aliphatic amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	170.18 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	77.17 m³·mol⁻¹	ChemAxon
Polarizability	31.77 Å³	ChemAxon
Number of Rings	1	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
DeepCCS	[M+H]+	173.684	30932474
DeepCCS	[M-H]-	171.326	30932474
DeepCCS	[M-2H]-	204.213	30932474
DeepCCS	[M+Na]+	179.777	30932474
AllCCS	[M+H]+	172.6	32859911
AllCCS	[M+H-H2O]+	169.8	32859911
AllCCS	[M+NH4]+	175.2	32859911
AllCCS	[M+Na]+	176.0	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	172.7	32859911
AllCCS	[M+HCOO]-	173.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyldopa	NC(CCC(=O)NC(CC1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O	4413.4	Standard polar	33892256
gamma-Glutamyldopa	NC(CCC(=O)NC(CC1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O	2765.7	Standard non polar	33892256
gamma-Glutamyldopa	NC(CCC(=O)NC(CC1=CC(O)=C(O)C=C1)C(O)=O)C(O)=O	3241.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
gamma-Glutamyldopa,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3003.2	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2947.2	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #1	C[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3326.6	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3130.1	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3108.7	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3651.3	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3199.9	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3083.4	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #11	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3643.6	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3108.2	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3026.6	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3460.6	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2960.1	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2992.3	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #13	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3421.3	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3162.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3086.3	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #14	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3612.8	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3162.5	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3086.1	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3614.0	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3148.6	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3068.2	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #16	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3510.1	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2951.5	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2932.2	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3780.7	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3159.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3035.5	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3520.6	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3000.1	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2997.5	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #4	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3468.2	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3093.9	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3049.3	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3503.7	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2929.6	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3016.6	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #6	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3457.9	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3132.9	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3108.4	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3650.8	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3157.6	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3028.5	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3498.3	Standard polar	33892256
gamma-Glutamyldopa,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3014.5	Semi standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	2986.8	Standard non polar	33892256
gamma-Glutamyldopa,5TMS,isomer #9	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O	3499.5	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3156.7	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3040.3	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)NC(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3235.3	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3005.6	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3011.3	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #2	C[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3207.8	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3195.8	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3093.2	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #3	C[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3367.8	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3137.9	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3113.7	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3355.4	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3182.9	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3091.8	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3371.2	Standard polar	33892256
gamma-Glutamyldopa,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3159.5	Semi standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3088.5	Standard non polar	33892256
gamma-Glutamyldopa,6TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3321.1	Standard polar	33892256
gamma-Glutamyldopa,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3207.5	Semi standard non polar	33892256
gamma-Glutamyldopa,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3114.6	Standard non polar	33892256
gamma-Glutamyldopa,7TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N(C(=O)CCC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3175.1	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4081.2	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3735.9	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3702.8	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4233.7	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3871.6	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3892.3	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4306.0	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3820.6	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3880.2	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)CCC(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	4270.2	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)CCC(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	3828.0	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)NC(=O)CCC(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	3752.5	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4063.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3795.7	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3765.5	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)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	4300.3	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)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	3860.3	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)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	3859.7	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4280.0	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3859.8	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O)=C1)N(C(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3860.2	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(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)[Si](C)(C)C(C)(C)C	4195.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(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)[Si](C)(C)C(C)(C)C	3879.2	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O)=C1)N(C(=O)CCC(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)[Si](C)(C)C(C)(C)C	3789.3	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4060.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3741.5	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4030.6	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4310.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.1	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3791.8	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4095.4	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3759.5	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3789.9	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(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	4220.7	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(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	3843.9	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(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	3785.2	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4000.8	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3813.3	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3797.0	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)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	4254.1	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)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	3872.0	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N(C(CC1=CC=C(O)C(O[Si](C)(C)C(C)(C)C)=C1)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	3892.4	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4291.6	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3790.4	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)NC(=O)CCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3773.5	Standard polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	4098.0	Semi standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3767.0	Standard non polar	33892256
gamma-Glutamyldopa,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CCC(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3810.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (Non-derivatized) - 70eV, Positive	splash10-008c-9861000000-ea1704a03104b3e8db09	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - gamma-Glutamyldopa GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 10V, Positive-QTOF	splash10-003r-2938000000-104b30fb0c0f7ac1973c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 20V, Positive-QTOF	splash10-0f89-4920000000-a045706821cb10c9228e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 40V, Positive-QTOF	splash10-0a59-9600000000-4ac4d5b0e748defe850e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 10V, Negative-QTOF	splash10-056s-2829000000-fd147dc17ac910e587dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 20V, Negative-QTOF	splash10-00di-3921000000-3b195fb6824013de489e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - gamma-Glutamyldopa 40V, Negative-QTOF	splash10-00di-9810000000-370e616ec721b285c72b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8149222

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9973630

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for gamma-Glutamyldopa (HMDB0252797)

MOL for HMDB0252797 (gamma-Glutamyldopa)

3D MOL for HMDB0252797 (gamma-Glutamyldopa)

3D SDF for HMDB0252797 (gamma-Glutamyldopa)

3D-SDF for HMDB0252797 (gamma-Glutamyldopa)

PDB for HMDB0252797 (gamma-Glutamyldopa)

3D PDB for HMDB0252797 (gamma-Glutamyldopa)

SMILES for HMDB0252797 (gamma-Glutamyldopa)

INCHI for HMDB0252797 (gamma-Glutamyldopa)

Structure for HMDB0252797 (gamma-Glutamyldopa)

3D Structure for HMDB0252797 (gamma-Glutamyldopa)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra