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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 21:03:45 UTC

Update Date

2021-09-14 15:37:03 UTC

HMDB ID

HMDB0029117

Secondary Accession Numbers

HMDB29117

Metabolite Identification

Common Name

Tyrosyl-Tyrosine

Description

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

Structure

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

HMDB0029117
     RDKit          3D
Tyrosyl-Tyrosine
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0770   -0.9753    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.4111    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.6232   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.2962   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.2841    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    0.9925    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -0.2751    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842   -0.5739    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.2625   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.9770   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.7741   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.9622   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -0.2058   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.1245   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.2040    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.0482    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2519    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.5006    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    0.4980    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    0.7374    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838   -0.7290   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.9498    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.7124   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.5395   -2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6546   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -1.6288   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0979    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.0306    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.0693   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.6604   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.2920    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.7639    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9276   -0.4701    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -2.2708   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.7824   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.1700    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.1694   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -1.3096    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.2815    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.0352    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    2.4792    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    0.5461    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -1.4928   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -1.9212   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.4911   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 10  4  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv1652304062014232D          

 25 26  0  0  0  0            999 V2000
    3.3809   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -2.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9184   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029117

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)

> <INCHI_KEY>
JAQGKXUEKGKTKX-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O5

> <MOLECULAR_WEIGHT>
344.3618

> <EXACT_MASS>
344.13722176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46862236558685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.27

> <JCHEM_LOGP>
-0.6753520732703696

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.224551442007145

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.415151645928533

> <JCHEM_PKA_STRONGEST_BASIC>
8.006643731321299

> <JCHEM_POLAR_SURFACE_AREA>
132.88000000000002

> <JCHEM_REFRACTIVITY>
90.9945

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyr-tyr

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029117
     RDKit          3D
Tyrosyl-Tyrosine
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0770   -0.9753    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.4111    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.6232   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.2962   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.2841    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    0.9925    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -0.2751    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842   -0.5739    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.2625   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.9770   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.7741   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.9622   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -0.2058   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.1245   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.2040    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.0482    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2519    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.5006    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    0.4980    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    0.7374    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838   -0.7290   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.9498    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.7124   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.5395   -2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6546   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -1.6288   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0979    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.0306    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.0693   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.6604   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.2920    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.7639    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9276   -0.4701    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -2.2708   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.7824   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.1700    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.1694   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -1.3096    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.2815    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.0352    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    2.4792    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    0.5461    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -1.4928   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -1.9212   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.4911   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 10  4  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  N   UNK     0       6.311  -5.596   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.311  -8.264   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.231  -5.596   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.231  -8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691  -8.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.921  -9.597   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619  -9.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.389  -8.264   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.929  -8.264   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.619  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.921  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.851  -5.596   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.161  -4.263   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.931  -2.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.471  -2.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.241  -4.263   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.781  -4.263   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.471  -5.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.931  -5.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.621  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.161  -6.930   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.851  -8.264   0.000  0.00  0.00           O+0
CONECT    1    2   14                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7                                                       
CONECT   14    1   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   14   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0259347
HETATM    1  N1  UNL     1       3.502  -2.095   1.593  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.254  -2.351   0.903  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.429  -2.376  -0.591  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.957  -1.094  -1.123  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.167  -0.051  -1.553  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.696   1.129  -2.039  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.060   1.314  -2.113  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.624   2.494  -2.599  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.859   0.275  -1.685  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.335  -0.905  -1.199  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.171  -1.439   1.305  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.412  -0.540   2.143  1.00  0.00           O  
HETATM   13  N2  UNL     1      -0.120  -1.570   0.760  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.227  -0.709   1.123  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.702   0.029  -0.078  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.837   0.936   0.166  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.564   2.236   0.543  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.556   3.162   0.791  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.884   2.810   0.667  1.00  0.00           C  
HETATM   20  O3  UNL     1      -5.917   3.718   0.909  1.00  0.00           O  
HETATM   21  C16 UNL     1      -5.156   1.510   0.290  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.154   0.585   0.042  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.282  -1.499   1.802  1.00  0.00           C  
HETATM   24  O4  UNL     1      -2.159  -2.747   1.990  1.00  0.00           O  
HETATM   25  O5  UNL     1      -3.445  -0.913   2.262  1.00  0.00           O  
HETATM   26  H1  UNL     1       3.362  -1.559   2.488  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.992  -2.976   1.865  1.00  0.00           H  
HETATM   28  H3  UNL     1       1.943  -3.378   1.255  1.00  0.00           H  
HETATM   29  H4  UNL     1       3.132  -3.226  -0.838  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.478  -2.659  -1.091  1.00  0.00           H  
HETATM   31  H6  UNL     1       1.102  -0.201  -1.495  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.044   1.940  -2.373  1.00  0.00           H  
HETATM   33  H8  UNL     1       4.839   2.606  -3.600  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.942   0.400  -1.735  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.962  -1.729  -0.859  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.303  -2.317   0.063  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.842   0.024   1.867  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.025  -0.736  -0.842  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.863   0.643  -0.463  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.533   2.562   0.654  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.329   4.175   1.085  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.274   3.770   1.860  1.00  0.00           H  
HETATM   43  H18 UNL     1      -6.201   1.231   0.191  1.00  0.00           H  
HETATM   44  H19 UNL     1      -4.403  -0.419  -0.253  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.484  -0.062   2.800  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3   11   28
CONECT    3    4   29   30
CONECT    4    5    5   10
CONECT    5    6   31
CONECT    6    7    7   32
CONECT    7    8    9
CONECT    8   33
CONECT    9   10   10   34
CONECT   10   35
CONECT   11   12   12   13
CONECT   13   14   36
CONECT   14   15   23   37
CONECT   15   16   38   39
CONECT   16   17   17   22
CONECT   17   18   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42
CONECT   21   22   22   43
CONECT   22   44
CONECT   23   24   24   25
CONECT   25   45
END

HMDB0029117
     RDKit          3D
Tyrosyl-Tyrosine
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0770   -0.9753    0.5608 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9804    0.4111    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475    0.6232   -1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3143    0.2962   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0999    1.2841    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    0.9925    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005   -0.2751    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1842   -0.5739    0.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -1.2625   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434   -0.9770   -0.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    0.7741   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    1.9622   -0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218   -0.2058   -0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8109    0.1245   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6329   -0.2040    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.0482    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228    1.2519    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.5006    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8259    0.4980    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1938    0.7374    0.1926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2838   -0.7290   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066   -0.9498    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554   -0.7124   -1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.5395   -2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.6546   -2.2940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9896   -1.6288   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -1.0979    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2773    1.0306    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705   -0.0693   -1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    1.6604   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7011    2.2920    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    1.7639    0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9276   -0.4701    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -2.2708   -0.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.7824   -1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -1.1700    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8261    1.1694   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855   -1.3096    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.2815    1.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.0352    1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4092    2.4792    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    0.5461    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -1.4928   -0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5307   -1.9212   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236   -1.4911   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  2  0
 23 25  1  0
 10  4  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dityrosine	ChEBI
L-Tyrosyl-L-tyrosine	HMDB
Tyr-tyr	HMDB
Tyrosine tyrosine dipeptide	HMDB
Tyrosine-tyrosine dipeptide	HMDB
Tyrosyltyrosine	HMDB
Y-y dipeptide	HMDB
YY dipeptide	HMDB
Peptide tyrosine-tyrosine	MeSH, HMDB

Chemical Formula

C₁₈H₂₀N₂O₅

Average Molecular Weight

344.3618

Monoisotopic Molecular Weight

344.13722176

IUPAC Name

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

Traditional Name

tyr-tyr

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H20N2O5/c19-15(9-11-1-5-13(21)6-2-11)17(23)20-16(18(24)25)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10,19H2,(H,20,23)(H,24,25)

InChI Key

JAQGKXUEKGKTKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:60987 )

Ontology

Not Available

Feces (PMID: 27015276)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	-0.68	Extrapolated

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.094 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-0.68	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	132.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	90.99 m³·mol⁻¹	ChemAxon
Polarizability	35.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	180.255	31661259
DarkChem	[M-H]-	180.403	31661259
DeepCCS	[M+H]+	177.922	30932474
DeepCCS	[M-H]-	175.564	30932474
DeepCCS	[M-2H]-	209.446	30932474
DeepCCS	[M+Na]+	184.697	30932474
AllCCS	[M+H]+	181.9	32859911
AllCCS	[M+H-H2O]+	178.9	32859911
AllCCS	[M+NH4]+	184.6	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	180.5	32859911
AllCCS	[M+Na-2H]-	180.6	32859911
AllCCS	[M+HCOO]-	180.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Tyrosine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	4729.3	Standard polar	33892256
Tyrosyl-Tyrosine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	2764.6	Standard non polar	33892256
Tyrosyl-Tyrosine	NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O	3617.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tyrosyl-Tyrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1	3365.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=CC=C(O)C=C2)C(=O)O)C=C1	3361.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CC=C(O)C=C1	3302.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3378.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TMS,isomer #5	C[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3344.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #1	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)C=C1	3308.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3502.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3293.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	3231.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3309.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #4	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)C=C1	3257.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC1=CC=C(O)C=C1	3235.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3314.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CC=C(O)C=C2)[Si](C)(C)C)C=C1	3256.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3277.8	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3201.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1	3250.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3412.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3220.6	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #12	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3341.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #13	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3164.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #14	C[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	3395.6	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O	3297.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CC=C(O[Si](C)(C)C)C=C2)C(=O)O)[Si](C)(C)C)C=C1	3255.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C	3215.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3139.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #6	C[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3402.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C	3222.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3211.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C	3140.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	3238.6	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C	2949.7	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3373.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #10	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3169.8	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3321.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3167.1	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	3220.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C	2926.2	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3400.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C=C1	3090.0	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3263.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O)[Si](C)(C)C	3019.9	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3314.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3082.9	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3143.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3018.0	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3371.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #7	C[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C1	3168.6	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3308.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3085.3	Standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3141.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3018.2	Standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3332.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3062.4	Standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3222.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3007.5	Standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3417.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #3	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O[Si](C)(C)C)C=C2)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	3132.9	Standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	3346.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	3146.9	Standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3346.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3148.5	Standard non polar	33892256
Tyrosyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)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	3408.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C=C1)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	3127.1	Standard non polar	33892256
Tyrosyl-Tyrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)C=C1	3637.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(N)CC2=CC=C(O)C=C2)C(=O)O)C=C1	3633.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CC=C(O)C=C1	3609.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3631.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C(N)CC1=CC=C(O)C=C1)C(CC1=CC=C(O)C=C1)C(=O)O	3616.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)NC(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)C=C1	3894.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3914.8	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3819.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3812.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O	3844.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	3820.6	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC1=CC=C(O)C=C1	3811.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	3842.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(N)CC2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=C1	3817.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3787.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3773.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(N)CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	4081.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4145.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4011.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4056.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3900.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(C(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(CC1=CC=C(O)C=C1)C(=O)O	4075.7	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O	4119.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(N)C(=O)N(C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)C=C1	4100.9	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3952.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	3944.8	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)NC(CC2=CC=C(O)C=C2)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4146.1	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4009.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3947.4	Semi standard non polar	33892256
Tyrosyl-Tyrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)N(C(=O)C(N)CC1=CC=C(O)C=C1)[Si](C)(C)C(C)(C)C	3947.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	4229.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C	3666.5	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4322.3	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)O)N(C(=O)C(CC2=CC=C(O)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3821.7	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	4221.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	3847.5	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	4272.8	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)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	3631.6	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	4438.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(NC(=O)C(CC2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C=C1	3756.2	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4301.5	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3714.1	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	4289.8	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O)C=C1)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	3759.1	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4108.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)N(C(CC1=CC=C(O)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3735.2	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	4320.0	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C(CC(C(=O)N(C(CC2=CC=C(O)C=C2)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	3820.9	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4284.2	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)NC(=O)C(CC1=CC=C(O)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3763.8	Standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4108.6	Semi standard non polar	33892256
Tyrosyl-Tyrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(O)C=C1)C(=O)N(C(CC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-029i-3920000000-28e47308caa873626195	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (3 TMS) - 70eV, Positive	splash10-052b-5794880000-8157215b79153ab0599f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tyrosyl-Tyrosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	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-Tyrosine 10V, Positive-QTOF	splash10-002k-0729000000-3ebd834cab0b4144f75b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 20V, Positive-QTOF	splash10-00kr-0910000000-f98f7619e7da69c01fbe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 40V, Positive-QTOF	splash10-0aor-1900000000-ece881f0560685e49655	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 10V, Negative-QTOF	splash10-0006-0139000000-f1a292ef38364e02b72d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 20V, Negative-QTOF	splash10-01sd-1974000000-be4e5f76e489c38e65a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 40V, Negative-QTOF	splash10-06z9-4910000000-1fc0f36be40946f7a7c9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 10V, Negative-QTOF	splash10-000x-0918000000-8afb240c45522cd8cd12	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 20V, Negative-QTOF	splash10-06si-1911000000-98d5454d209103c9387e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 40V, Negative-QTOF	splash10-00r6-5910000000-3d3347acb336a48aa717	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 10V, Positive-QTOF	splash10-000b-0819000000-70c5f200c8460786d151	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 20V, Positive-QTOF	splash10-052r-0900000000-d951f21e935b2ca27e6d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tyrosyl-Tyrosine 40V, Positive-QTOF	splash10-0avm-3900000000-f304370e025956f3133f	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

Colorectal cancer

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

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB112120

KNApSAcK ID

Not Available

Chemspider ID

4234749

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

60987

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

Kardys I, de Maat MP, Klaver CC, Despriet DD, Uitterlinden AG, Hofman A, de Jong PT, Witteman JC: Usefulness of combining complement factor H and C-reactive protein genetic profiles for predicting myocardial infarction (from the Rotterdam Study). Am J Cardiol. 2007 Aug 15;100(4):646-8. Epub 2007 Jun 26. [PubMed:17697822 ]
Hirota S, Okumura H, Kuroiwa S, Funasaki N, Watanabe Y: Reduction of ferricytochrome c by tyrosyltyrosylphenylalanine. J Biol Inorg Chem. 2005 Jun;10(4):355-63. Epub 2005 May 3. [PubMed:15868183 ]
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Showing metabocard for Tyrosyl-Tyrosine (HMDB0029117)

MOL for HMDB0029117 (Tyrosyl-Tyrosine)

3D MOL for HMDB0029117 (Tyrosyl-Tyrosine)

3D SDF for HMDB0029117 (Tyrosyl-Tyrosine)

3D-SDF for HMDB0029117 (Tyrosyl-Tyrosine)

PDB for HMDB0029117 (Tyrosyl-Tyrosine)

3D PDB for HMDB0029117 (Tyrosyl-Tyrosine)

SMILES for HMDB0029117 (Tyrosyl-Tyrosine)

INCHI for HMDB0029117 (Tyrosyl-Tyrosine)

Structure for HMDB0029117 (Tyrosyl-Tyrosine)

3D Structure for HMDB0029117 (Tyrosyl-Tyrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra