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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:12:02 UTC

Update Date

2021-09-26 23:06:00 UTC

HMDB ID

HMDB0253030

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tyrosyl-alanyl-glycine

Description

Tyrosyl-alanyl-glycine belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Tyrosyl-alanyl-glycine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tyrosyl-alanyl-glycine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tyrosyl-alanyl-glycine 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

HMDB0253030
     RDKit          3D
Tyrosyl-alanyl-glycine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.9806   -2.1559   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6673   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.3446    0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.2742    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.5432   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.5627    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.1326    2.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.1100    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.2427    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.5231   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.2362   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.8216   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    1.1316   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.6034   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.3018    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    0.0282    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.7770    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.1923   -0.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.4607   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    0.0832    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.6985    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    0.6128    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -2.5255   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.7540    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.4011    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.3551   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.5978    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.6622    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.3903    3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9178    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.2092    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1882    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.3754   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -0.8288   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.7703   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    2.4278   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    1.9325    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8224   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    0.1975   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.5650   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    0.0053    1.5791 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END


  Mrv1652309112113122D          

 22 22  0  0  0  0            999 V2000
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 N   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253030

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3O5/c1-8(13(21)16-7-12(19)20)17-14(22)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,21)(H,17,22)(H,19,20)

> <INCHI_KEY>
DLZKEQQWXODGGZ-UHFFFAOYSA-N

> <FORMULA>
C14H19N3O5

> <MOLECULAR_WEIGHT>
309.322

> <EXACT_MASS>
309.132470724

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.788987715507602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetic acid

> <ALOGPS_LOGP>
-1.87

> <JCHEM_LOGP>
-3.134215531652848

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510729898004552

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5346065551139105

> <JCHEM_PKA_STRONGEST_BASIC>
7.727046978268301

> <JCHEM_POLAR_SURFACE_AREA>
141.75

> <JCHEM_REFRACTIVITY>
77.19810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253030
     RDKit          3D
Tyrosyl-alanyl-glycine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.9806   -2.1559   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6673   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.3446    0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.2742    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.5432   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.5627    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.1326    2.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.1100    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.2427    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.5231   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.2362   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.8216   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    1.1316   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.6034   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.3018    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    0.0282    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.7770    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.1923   -0.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.4607   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    0.0832    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.6985    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    0.6128    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -2.5255   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.7540    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.4011    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.3551   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.5978    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.6622    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.3903    3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9178    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.2092    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1882    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.3754   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -0.8288   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.7703   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    2.4278   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    1.9325    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8224   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    0.1975   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.5650   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    0.0053    1.5791 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 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      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       9.336 -11.550   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      13.337 -12.320   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      16.004 -13.860   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    2   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18                                                            
CONECT   22   13                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0253030
HETATM    1  C1  UNL     1      -1.981  -2.156  -0.172  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.702  -0.667  -0.108  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.712  -0.345   0.904  1.00  0.00           N  
HETATM    4  C3  UNL     1       0.530   0.274   0.614  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.748   0.543  -0.609  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.467   0.563   1.691  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.895   0.133   2.951  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.805  -0.110   1.560  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.547   0.243   0.348  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.365  -0.523  -0.784  1.00  0.00           C  
HETATM   11  C8  UNL     1       4.043  -0.236  -1.968  1.00  0.00           C  
HETATM   12  C9  UNL     1       4.908   0.822  -2.027  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.600   1.132  -3.203  1.00  0.00           O  
HETATM   14  C10 UNL     1       5.103   1.603  -0.899  1.00  0.00           C  
HETATM   15  C11 UNL     1       4.427   1.302   0.252  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.985   0.028   0.144  1.00  0.00           C  
HETATM   17  O3  UNL     1      -3.116   0.777   1.122  1.00  0.00           O  
HETATM   18  N3  UNL     1      -4.058  -0.192  -0.770  1.00  0.00           N  
HETATM   19  C13 UNL     1      -5.336   0.461  -0.575  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.934   0.083   0.722  1.00  0.00           C  
HETATM   21  O4  UNL     1      -5.369  -0.698   1.506  1.00  0.00           O  
HETATM   22  O5  UNL     1      -7.163   0.613   1.083  1.00  0.00           O  
HETATM   23  H1  UNL     1      -1.955  -2.526  -1.234  1.00  0.00           H  
HETATM   24  H2  UNL     1      -1.249  -2.754   0.377  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.006  -2.401   0.188  1.00  0.00           H  
HETATM   26  H4  UNL     1      -1.323  -0.355  -1.094  1.00  0.00           H  
HETATM   27  H5  UNL     1      -0.967  -0.598   1.884  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.620   1.662   1.749  1.00  0.00           H  
HETATM   29  H7  UNL     1       1.572   0.390   3.712  1.00  0.00           H  
HETATM   30  H8  UNL     1       0.862  -0.918   2.964  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.708  -1.209   1.617  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.402   0.188   2.458  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.702  -1.375  -0.822  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.909  -0.829  -2.863  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.144   1.770  -3.834  1.00  0.00           H  
HETATM   36  H14 UNL     1       5.783   2.428  -0.958  1.00  0.00           H  
HETATM   37  H15 UNL     1       4.601   1.932   1.119  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.959  -0.822  -1.598  1.00  0.00           H  
HETATM   39  H17 UNL     1      -5.994   0.197  -1.416  1.00  0.00           H  
HETATM   40  H18 UNL     1      -5.132   1.565  -0.533  1.00  0.00           H  
HETATM   41  H19 UNL     1      -7.800   0.005   1.579  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   16   26
CONECT    3    4   27
CONECT    4    5    5    6
CONECT    6    7    8   28
CONECT    7   29   30
CONECT    8    9   31   32
CONECT    9   10   10   15
CONECT   10   11   33
CONECT   11   12   12   34
CONECT   12   13   14
CONECT   13   35
CONECT   14   15   15   36
CONECT   15   37
CONECT   16   17   17   18
CONECT   18   19   38
CONECT   19   20   39   40
CONECT   20   21   21   22
CONECT   22   41
END

HMDB0253030
     RDKit          3D
Tyrosyl-alanyl-glycine
 41 41  0  0  0  0  0  0  0  0999 V2000
   -1.9806   -2.1559   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7023   -0.6673   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119   -0.3446    0.9043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    0.2742    0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7476    0.5432   -0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    0.5627    1.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951    0.1326    2.9507 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.1100    1.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    0.2427    0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652   -0.5231   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0425   -0.2362   -1.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    0.8216   -2.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003    1.1316   -3.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    1.6034   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.3018    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854    0.0282    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.7770    1.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579   -0.1923   -0.7702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3359    0.4607   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    0.0832    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3691   -0.6985    1.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1631    0.6128    1.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -2.5255   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -2.7540    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060   -2.4011    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226   -0.3551   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.5978    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    1.6622    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    0.3903    3.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616   -0.9178    2.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -1.2092    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016    0.1882    2.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.3754   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -0.8288   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436    1.7703   -3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    2.4278   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    1.9325    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586   -0.8224   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    0.1975   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1321    1.5650   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8004    0.0053    1.5791 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  2 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 15  9  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 10 33  1  0
 11 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 22 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₉N₃O₅

Average Molecular Weight

309.322

Monoisotopic Molecular Weight

309.132470724

IUPAC Name

2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetic acid

Traditional Name

{2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido}acetic acid

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C14H19N3O5/c1-8(13(21)16-7-12(19)20)17-14(22)11(15)6-9-2-4-10(18)5-3-9/h2-5,8,11,18H,6-7,15H2,1H3,(H,16,21)(H,17,22)(H,19,20)

InChI Key

DLZKEQQWXODGGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary aliphatic amine
Organonitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organic oxygen compound
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	-1.9	ALOGPS
logP	-3.1	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	7.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	77.2 m³·mol⁻¹	ChemAxon
Polarizability	30.79 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
DeepCCS	[M+H]+	173.269	30932474
DeepCCS	[M-H]-	170.911	30932474
DeepCCS	[M-2H]-	203.797	30932474
DeepCCS	[M+Na]+	179.362	30932474
AllCCS	[M+H]+	170.6	32859911
AllCCS	[M+H-H2O]+	167.8	32859911
AllCCS	[M+NH4]+	173.1	32859911
AllCCS	[M+Na]+	173.9	32859911
AllCCS	[M-H]-	171.3	32859911
AllCCS	[M+Na-2H]-	171.5	32859911
AllCCS	[M+HCOO]-	172.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-alanyl-glycine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	4099.0	Standard polar	33892256
Tyrosyl-alanyl-glycine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	2178.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine	CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NCC(O)=O	3204.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-alanyl-glycine,3TMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2902.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2750.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3654.0	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2813.3	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2819.4	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3758.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2718.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	2843.9	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	4029.2	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #12	CC(C(=O)N(CC(=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	2823.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #12	CC(C(=O)N(CC(=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	2903.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #12	CC(C(=O)N(CC(=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	3719.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #13	CC(C(=O)NCC(=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	3002.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #13	CC(C(=O)NCC(=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	2913.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #13	CC(C(=O)NCC(=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	3862.0	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #14	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3009.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #14	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2940.7	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #14	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3834.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #2	CC(C(=O)NCC(=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	2857.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #2	CC(C(=O)NCC(=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	2769.9	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #2	CC(C(=O)NCC(=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	3828.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2858.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2724.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4035.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #4	CC(C(=O)NCC(=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	2907.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #4	CC(C(=O)NCC(=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	2784.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #4	CC(C(=O)NCC(=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	3650.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #5	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	3025.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #5	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	2812.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #5	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O	3756.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2911.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2789.0	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3637.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #7	CC(C(=O)N(CC(=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	2829.2	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #7	CC(C(=O)N(CC(=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	2823.4	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #7	CC(C(=O)N(CC(=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	3805.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #8	CC(C(=O)NCC(=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	2809.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #8	CC(C(=O)NCC(=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	2844.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #8	CC(C(=O)NCC(=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	3719.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #9	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2961.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #9	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2882.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TMS,isomer #9	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3864.0	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #1	CC(C(=O)NCC(=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	2881.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #1	CC(C(=O)NCC(=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	2818.9	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #1	CC(C(=O)NCC(=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	3361.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2938.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2943.0	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3521.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #11	CC(C(=O)N(CC(=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	2977.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #11	CC(C(=O)N(CC(=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	3026.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #11	CC(C(=O)N(CC(=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	3535.0	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2999.3	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	2852.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #2	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C	3466.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2844.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2801.8	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3379.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2826.0	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2825.8	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3654.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #5	CC(C(=O)N(CC(=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	2873.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #5	CC(C(=O)N(CC(=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	2880.8	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #5	CC(C(=O)N(CC(=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	3384.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #6	CC(C(=O)NCC(=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	3025.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #6	CC(C(=O)NCC(=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	2897.7	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #6	CC(C(=O)NCC(=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	3499.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #7	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3040.2	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #7	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	2907.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #7	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C	3470.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2794.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	2907.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C)N(C(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C)[Si](C)(C)C	3410.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #9	CC(C(=O)NCC(=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	2948.1	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #9	CC(C(=O)NCC(=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	2957.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TMS,isomer #9	CC(C(=O)NCC(=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	3511.0	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	2875.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	2897.7	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3142.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #2	CC(C(=O)NCC(=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	3030.0	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #2	CC(C(=O)NCC(=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	2920.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #2	CC(C(=O)NCC(=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	3232.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3001.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2914.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3229.4	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #4	CC(C(=O)N(CC(=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	3046.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #4	CC(C(=O)N(CC(=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	2997.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #4	CC(C(=O)N(CC(=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	3256.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	2969.2	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3025.9	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3253.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,6TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3056.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,6TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3010.0	Standard non polar	33892256
Tyrosyl-alanyl-glycine,6TMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C)[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	3059.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3638.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3322.4	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #1	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C	3784.1	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3527.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3372.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #10	CC(NC(=O)C(CC1=CC=C(O)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3801.1	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3472.3	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3387.7	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #11	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	4021.8	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #12	CC(C(=O)N(CC(=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	3532.0	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #12	CC(C(=O)N(CC(=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	3422.7	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #12	CC(C(=O)N(CC(=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	3812.8	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #13	CC(C(=O)NCC(=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	3691.2	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #13	CC(C(=O)NCC(=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	3438.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #13	CC(C(=O)NCC(=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	3882.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #14	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3689.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #14	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3431.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #14	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3857.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #2	CC(C(=O)NCC(=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	3640.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #2	CC(C(=O)NCC(=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	3322.8	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #2	CC(C(=O)NCC(=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	3928.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3613.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3299.2	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #3	CC(NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4056.9	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #4	CC(C(=O)NCC(=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	3688.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #4	CC(C(=O)NCC(=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	3343.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #4	CC(C(=O)NCC(=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	3799.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #5	CC(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)NCC(=O)O	3776.2	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #5	CC(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)NCC(=O)O	3360.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #5	CC(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)NCC(=O)O	3838.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3666.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3329.4	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #6	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3791.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #7	CC(C(=O)N(CC(=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	3600.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #7	CC(C(=O)N(CC(=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	3347.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #7	CC(C(=O)N(CC(=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	3939.9	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #8	CC(C(=O)NCC(=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	3548.3	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #8	CC(C(=O)NCC(=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	3392.2	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #8	CC(C(=O)NCC(=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	3781.4	Standard polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #9	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3668.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #9	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3411.4	Standard non polar	33892256
Tyrosyl-alanyl-glycine,3TBDMS,isomer #9	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3846.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #1	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	3860.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #1	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	3497.9	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #1	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	3622.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #10	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3851.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #10	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #10	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3673.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #11	CC(C(=O)N(CC(=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	3872.7	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #11	CC(C(=O)N(CC(=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	3647.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #11	CC(C(=O)N(CC(=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	3719.4	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #2	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3955.3	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #2	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3513.2	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #2	CC(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)NCC(=O)O[Si](C)(C)C(C)(C)C	3655.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3812.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3486.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #3	CC(NC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N[Si](C)(C)C(C)(C)C)C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3628.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3805.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3500.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #4	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3826.1	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #5	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	3828.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #5	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	3543.6	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #5	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	3647.7	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #6	CC(C(=O)NCC(=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	4000.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #6	CC(C(=O)NCC(=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	3563.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #6	CC(C(=O)NCC(=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	3686.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #7	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3984.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #7	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3547.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #7	CC(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)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3661.2	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3673.0	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3580.0	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #8	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3650.6	Standard polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #9	CC(C(=O)NCC(=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	3866.8	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #9	CC(C(=O)NCC(=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	3604.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,4TBDMS,isomer #9	CC(C(=O)NCC(=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	3678.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)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	3997.5	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)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	3692.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #1	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)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	3539.3	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #2	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	4188.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #2	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	3705.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #2	CC(C(=O)NCC(=O)O[Si](C)(C)C(C)(C)C)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	3560.9	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #3	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4170.9	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #3	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3698.1	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #3	CC(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)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3549.5	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #4	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	4184.6	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #4	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	3768.3	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #4	CC(C(=O)N(CC(=O)O)[Si](C)(C)C(C)(C)C)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	3587.4	Standard polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	4043.4	Semi standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3811.5	Standard non polar	33892256
Tyrosyl-alanyl-glycine,5TBDMS,isomer #5	CC(C(=O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[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	3588.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2910000000-4eb4ff6a98c296453645	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-alanyl-glycine GC-MS (TBDMS_2_2) - 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 - Tyrosyl-alanyl-glycine 10V, Positive-QTOF	splash10-03di-0649000000-aac5e143837bab1aba72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-alanyl-glycine 20V, Positive-QTOF	splash10-000l-1900000000-dcbf06ddbc3bb3d1877c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-alanyl-glycine 40V, Positive-QTOF	splash10-0a4m-6900000000-2152aff4a1690d3e35c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-alanyl-glycine 10V, Negative-QTOF	splash10-052f-1295000000-75faeb1ff1437f208896	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-alanyl-glycine 20V, Negative-QTOF	splash10-0aba-7910000000-852ab68b974f8204ea9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-alanyl-glycine 40V, Negative-QTOF	splash10-006t-9400000000-aec2204c1e195159e408	2021-10-12	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

14482163

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19901570

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 Tyrosyl-alanyl-glycine (HMDB0253030)

MOL for HMDB0253030 (Tyrosyl-alanyl-glycine)

3D MOL for HMDB0253030 (Tyrosyl-alanyl-glycine)

3D SDF for HMDB0253030 (Tyrosyl-alanyl-glycine)

3D-SDF for HMDB0253030 (Tyrosyl-alanyl-glycine)

PDB for HMDB0253030 (Tyrosyl-alanyl-glycine)

3D PDB for HMDB0253030 (Tyrosyl-alanyl-glycine)

SMILES for HMDB0253030 (Tyrosyl-alanyl-glycine)

INCHI for HMDB0253030 (Tyrosyl-alanyl-glycine)

Structure for HMDB0253030 (Tyrosyl-alanyl-glycine)

3D Structure for HMDB0253030 (Tyrosyl-alanyl-glycine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra