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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 21:08:20 UTC

Update Date

2021-09-14 15:37:04 UTC

HMDB ID

HMDB0006045

Secondary Accession Numbers

HMDB06045

Metabolite Identification

Common Name

Dityrosine

Description

Dityrosine is a fluorescent molecule formed as a result of normal posttranslational processing. In many structural proteins, dityrosine confers resistance to proteolysis and physicochemical trauma as a stabilizing crosslink. Dityrosine has also been found in oxidative/nitrative stress under a variety of conditions and biological systems. In this regard, it has been used as an important biomarker for oxidatively modified proteins during UV and gamma-irradiation, aging, and exposure to oxygen free radicals, nitrogen dioxide, peroxynitrite, and lipid hydroperoxides. Renewed interest in dityrosine and other tyrosine oxidation products as clinical indicators of oxidative modification has driven the development of important techniques for the specific analysis and quantification of these molecules. The presence of elevated levels of dityrosine in mammalian tissue and urine samples has been measured by chromatographic separation followed by mass spectrometry GC-MS and HPLC-MS/MS. Increases in dityrosine levels have been associated with pathologies such as eye cataracts, atherosclerosis, acute inflammation, and Alzheimer's disease. The continued development of, and increased accessibility to, improved mass spectrometric instrumentation will expand the capability, feasibility, and sensitivity with which specific biomarkers like dityrosine can be measured. (PMID: 17019703 ).

Structure

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

  Mrv0541 02231220322D          

 26 27  0  0  0  0            999 V2000
   14.6370   -9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -13.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -14.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -14.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -15.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -14.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -8.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -8.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -8.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659  -11.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -11.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  2  0  0  0  0
M  END

HMDB0006045
     RDKit          3D
Dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8485    0.8365    0.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.4829    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.2962   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.9835   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.6661    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    1.3275    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.3297   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0009   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.2707   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.5314   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.4785   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.8064   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.9407    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -1.2705    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.3009    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.9388    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    0.7557    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.8165   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.0416   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    2.3625   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.3432   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.3339   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.0138   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.9729    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -1.5368    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -1.7809    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.4346    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.0190    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    0.8069    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.0173   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.3618    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.4415    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.8642    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -2.0871   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.5378   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112   -0.0235   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -1.7464   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891   -1.7465    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.2666    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150   -1.1864    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    0.7290    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    1.6495   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    3.1372   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.8847   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.5840   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -2.2199   -0.4736 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

  Mrv0541 02231220322D          

 26 27  0  0  0  0            999 V2000
   14.6370   -9.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -10.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225   -9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -11.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -13.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -13.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -12.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -14.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -14.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9225  -15.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -14.3208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -8.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -8.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3515   -7.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -8.5457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659  -11.0207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -11.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0659   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370   -6.8957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2081  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6370  -15.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006045

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
FHOZGLMQYMAREG-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.3612

> <EXACT_MASS>
360.132136382

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
37.148717607940924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-3.303332861231999

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.160947424898312

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5581509824068345

> <JCHEM_PKA_STRONGEST_BASIC>
9.942039122285927

> <JCHEM_POLAR_SURFACE_AREA>
167.1

> <JCHEM_REFRACTIVITY>
93.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0006045
     RDKit          3D
Dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8485    0.8365    0.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.4829    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.2962   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.9835   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.6661    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    1.3275    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.3297   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0009   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.2707   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.5314   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.4785   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.8064   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.9407    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -1.2705    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.3009    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.9388    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    0.7557    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.8165   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.0416   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    2.3625   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.3432   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.3339   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.0138   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.9729    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -1.5368    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -1.7809    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.4346    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.0190    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    0.8069    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.0173   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.3618    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.4415    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.8642    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -2.0871   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.5378   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112   -0.0235   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -1.7464   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891   -1.7465    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.2666    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150   -1.1864    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    0.7290    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    1.6495   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    3.1372   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.8847   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.5840   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -2.2199   -0.4736 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.322 -17.492   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.656 -18.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.656 -19.802   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.322 -20.572   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.989 -19.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.989 -18.262   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.322 -22.112   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.656 -22.882   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.656 -24.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.322 -25.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.989 -24.422   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.989 -22.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.322 -26.732   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.989 -27.502   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.989 -29.042   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      24.655 -26.732   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      27.322 -15.952   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.656 -15.182   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.656 -13.642   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      29.990 -15.952   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      29.990 -20.572   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      24.655 -22.112   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      29.990 -12.872   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.322 -12.872   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.655 -29.812   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      27.322 -29.812   0.000  0.00  0.00           O+0
CONECT    1    2    6   17                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   22                                                  
CONECT   13   10   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   25   26                                                  
CONECT   16   14                                                            
CONECT   17    1   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   23   24                                                  
CONECT   20   18                                                            
CONECT   21    3                                                            
CONECT   22   12                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0006045
HETATM    1  N1  UNL     1       6.849   0.836   0.882  1.00  0.00           N  
HETATM    2  C1  UNL     1       5.429   0.483   0.873  1.00  0.00           C  
HETATM    3  C2  UNL     1       4.776   1.296  -0.216  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.330   0.984  -0.284  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.404   1.666   0.484  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.066   1.328   0.366  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.640   0.330  -0.497  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.774   0.001  -0.586  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.257  -1.271  -0.560  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.591  -1.531  -0.643  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.502  -0.478  -0.757  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.937  -0.806  -0.859  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.594  -0.941   0.478  1.00  0.00           C  
HETATM   14  N2  UNL     1      -7.026  -1.270   0.306  1.00  0.00           N  
HETATM   15  C13 UNL     1      -5.463   0.301   1.264  1.00  0.00           C  
HETATM   16  O1  UNL     1      -6.496   0.939   1.578  1.00  0.00           O  
HETATM   17  O2  UNL     1      -4.240   0.756   1.651  1.00  0.00           O  
HETATM   18  C14 UNL     1      -3.017   0.816  -0.785  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.676   1.042  -0.700  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.223   2.362  -0.731  1.00  0.00           O  
HETATM   21  C16 UNL     1       1.579  -0.343  -1.258  1.00  0.00           C  
HETATM   22  O4  UNL     1       1.100  -1.334  -2.107  1.00  0.00           O  
HETATM   23  C17 UNL     1       2.916  -0.014  -1.148  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.350  -0.973   0.672  1.00  0.00           C  
HETATM   25  O5  UNL     1       4.227  -1.537   0.709  1.00  0.00           O  
HETATM   26  O6  UNL     1       6.454  -1.781   0.440  1.00  0.00           O  
HETATM   27  H1  UNL     1       7.048   1.435   1.722  1.00  0.00           H  
HETATM   28  H2  UNL     1       7.465  -0.019   0.871  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.965   0.807   1.838  1.00  0.00           H  
HETATM   30  H4  UNL     1       5.281   1.017  -1.175  1.00  0.00           H  
HETATM   31  H5  UNL     1       4.948   2.362   0.047  1.00  0.00           H  
HETATM   32  H6  UNL     1       2.750   2.442   1.153  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.319   1.864   0.972  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.554  -2.087  -0.471  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.006  -2.538  -0.624  1.00  0.00           H  
HETATM   36  H10 UNL     1      -5.411  -0.023  -1.485  1.00  0.00           H  
HETATM   37  H11 UNL     1      -5.018  -1.746  -1.459  1.00  0.00           H  
HETATM   38  H12 UNL     1      -5.089  -1.746   1.060  1.00  0.00           H  
HETATM   39  H13 UNL     1      -7.120  -2.267   0.059  1.00  0.00           H  
HETATM   40  H14 UNL     1      -7.415  -1.186   1.293  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.820   0.729   2.558  1.00  0.00           H  
HETATM   42  H16 UNL     1      -3.711   1.650  -0.877  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.841   3.137  -0.812  1.00  0.00           H  
HETATM   44  H18 UNL     1       1.705  -1.885  -2.707  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.601  -0.584  -1.781  1.00  0.00           H  
HETATM   46  H20 UNL     1       6.580  -2.220  -0.474  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3   24   29
CONECT    3    4   30   31
CONECT    4    5    5   23
CONECT    5    6   32
CONECT    6    7    7   33
CONECT    7    8   21
CONECT    8    9    9   19
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   11   12   18
CONECT   12   13   36   37
CONECT   13   14   15   38
CONECT   14   39   40
CONECT   15   16   16   17
CONECT   17   41
CONECT   18   19   19   42
CONECT   19   20
CONECT   20   43
CONECT   21   22   23   23
CONECT   22   44
CONECT   23   45
CONECT   24   25   25   26
CONECT   26   46
END

HMDB0006045
     RDKit          3D
Dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
    6.8485    0.8365    0.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288    0.4829    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7760    1.2962   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    0.9835   -0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4044    1.6661    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660    1.3275    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.3297   -0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    0.0009   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574   -1.2707   -0.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5914   -1.5314   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.4785   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9369   -0.8064   -0.8591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.9407    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0256   -1.2705    0.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4628    0.3009    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4959    0.9388    1.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2398    0.7557    1.6509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173    0.8165   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    1.0416   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2228    2.3625   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -0.3432   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.3339   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.0138   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.9729    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267   -1.5368    0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4545   -1.7809    0.4400 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    1.4346    1.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -0.0190    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647    0.8069    1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2814    1.0173   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    2.3618    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.4415    1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192    1.8642    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544   -2.0871   -0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058   -2.5378   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4112   -0.0235   -1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176   -1.7464   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0891   -1.7465    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1195   -2.2666    0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4150   -1.1864    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    0.7290    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7109    1.6495   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412    3.1372   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047   -1.8847   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -0.5840   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5799   -2.2199   -0.4736 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
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 11 18  1  0
 18 19  2  0
 19 20  1  0
  7 21  1  0
 21 22  1  0
 21 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 19  8  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 17 41  1  0
 18 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Bityrosine	HMDB
O,O'-dityrosine	HMDB
O,O-Dityrosine	HMDB
2-Amino-3-[4'-(2-amino-2-carboxyethyl)-2,2'-dihydroxy-[1,1'-biphenyl]-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₁₈H₂₀N₂O₆

Average Molecular Weight

360.3612

Monoisotopic Molecular Weight

360.132136382

IUPAC Name

2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid

Traditional Name

2-amino-3-{4-[4-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-3-hydroxyphenyl}propanoic acid

CAS Registry Number

980-21-2

SMILES

NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O

InChI Identifier

InChI=1S/C18H20N2O6/c19-13(17(23)24)5-9-1-3-11(15(21)7-9)12-4-2-10(8-16(12)22)6-14(20)18(25)26/h1-4,7-8,13-14,21-22H,5-6,19-20H2,(H,23,24)(H,25,26)

InChI Key

FHOZGLMQYMAREG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Phenylalanine or derivatives
Neolignan skeleton
Biphenyl
3-phenylpropanoic-acid
Alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid
Carboxylic acid derivative
Primary aliphatic amine
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 15878312)

Source

Endogenous

Endogenous (HMDB: HMDB0006045)

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)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

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)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-3.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.56	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	167.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.27 m³·mol⁻¹	ChemAxon
Polarizability	37.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	185.729	31661259
DarkChem	[M-H]-	181.868	31661259
DeepCCS	[M+H]+	183.247	30932474
DeepCCS	[M-H]-	180.748	30932474
DeepCCS	[M-2H]-	215.181	30932474
DeepCCS	[M+Na]+	191.282	30932474
AllCCS	[M+H]+	186.6	32859911
AllCCS	[M+H-H2O]+	183.6	32859911
AllCCS	[M+NH4]+	189.3	32859911
AllCCS	[M+Na]+	190.1	32859911
AllCCS	[M-H]-	184.8	32859911
AllCCS	[M+Na-2H]-	185.3	32859911
AllCCS	[M+HCOO]-	185.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dityrosine	NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O	4950.8	Standard polar	33892256
Dityrosine	NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O	3148.2	Standard non polar	33892256
Dityrosine	NC(CC1=CC(O)=C(C=C1)C1=CC=C(CC(N)C(O)=O)C=C1O)C(O)=O	3587.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dityrosine,1TMS,isomer #1	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O	3289.3	Semi standard non polar	33892256
Dityrosine,1TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1	3343.4	Semi standard non polar	33892256
Dityrosine,1TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O	3455.5	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1	3222.4	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #10	C[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C	3499.2	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1	3224.6	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #3	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C	3196.8	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3308.6	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3310.8	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #6	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1	3219.8	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3312.4	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O	3300.5	Semi standard non polar	33892256
Dityrosine,2TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O)C(O)=C1)C(=O)O	3406.9	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1	3159.4	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #10	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	3404.9	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3221.5	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O	3309.0	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #13	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3428.1	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #14	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1	3410.2	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O	3496.8	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3155.7	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3226.7	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3236.9	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3225.9	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3236.7	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #7	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3230.6	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3334.6	Semi standard non polar	33892256
Dityrosine,3TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O	3405.3	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3116.3	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3351.0	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #11	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1	3322.2	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3274.8	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3327.0	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3422.5	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #15	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3421.7	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #16	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3226.6	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #17	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1	3355.8	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #18	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3442.1	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #19	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O	3432.7	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3169.7	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #20	C[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C	3619.5	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3167.6	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3155.1	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3171.2	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3245.6	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3350.7	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1	3325.2	Semi standard non polar	33892256
Dityrosine,4TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3245.0	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3154.2	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3275.5	Standard non polar	33892256
Dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4105.5	Standard polar	33892256
Dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3370.7	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3489.3	Standard non polar	33892256
Dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	4009.0	Standard polar	33892256
Dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3383.5	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	3485.7	Standard non polar	33892256
Dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O	4037.1	Standard polar	33892256
Dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3374.5	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3453.2	Standard non polar	33892256
Dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	4112.2	Standard polar	33892256
Dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	3584.7	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	3601.4	Standard non polar	33892256
Dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O	4172.0	Standard polar	33892256
Dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3383.1	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3524.1	Standard non polar	33892256
Dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C	3928.1	Standard polar	33892256
Dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3586.8	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3638.8	Standard non polar	33892256
Dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	4103.5	Standard polar	33892256
Dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3194.5	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3371.2	Standard non polar	33892256
Dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3839.3	Standard polar	33892256
Dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1	3323.4	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1	3422.6	Standard non polar	33892256
Dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1	4187.9	Standard polar	33892256
Dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1	3322.3	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1	3418.7	Standard non polar	33892256
Dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1	4183.3	Standard polar	33892256
Dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3212.9	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3342.1	Standard non polar	33892256
Dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3953.7	Standard polar	33892256
Dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3312.5	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3395.7	Standard non polar	33892256
Dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	4328.8	Standard polar	33892256
Dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3287.7	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3390.9	Standard non polar	33892256
Dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4216.5	Standard polar	33892256
Dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3375.1	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3490.8	Standard non polar	33892256
Dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4010.5	Standard polar	33892256
Dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3385.3	Semi standard non polar	33892256
Dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	3484.5	Standard non polar	33892256
Dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O	4037.2	Standard polar	33892256
Dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3226.1	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3339.7	Standard non polar	33892256
Dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3671.5	Standard polar	33892256
Dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3568.0	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3638.2	Standard non polar	33892256
Dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3801.2	Standard polar	33892256
Dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3323.7	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	3395.6	Standard non polar	33892256
Dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1	4034.8	Standard polar	33892256
Dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3332.8	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3480.8	Standard non polar	33892256
Dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3727.7	Standard polar	33892256
Dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3332.3	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3479.5	Standard non polar	33892256
Dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C	3727.8	Standard polar	33892256
Dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3339.6	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3446.9	Standard non polar	33892256
Dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3824.5	Standard polar	33892256
Dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3359.3	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3442.7	Standard non polar	33892256
Dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O	3843.1	Standard polar	33892256
Dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3564.8	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3601.5	Standard non polar	33892256
Dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3890.7	Standard polar	33892256
Dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3563.5	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3601.0	Standard non polar	33892256
Dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3890.0	Standard polar	33892256
Dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3570.1	Semi standard non polar	33892256
Dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3563.5	Standard non polar	33892256
Dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1O[Si](C)(C)C	3975.7	Standard polar	33892256
Dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3375.7	Semi standard non polar	33892256
Dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3454.8	Standard non polar	33892256
Dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3607.8	Standard polar	33892256
Dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3566.8	Semi standard non polar	33892256
Dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3594.2	Standard non polar	33892256
Dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3654.3	Standard polar	33892256
Dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3547.1	Semi standard non polar	33892256
Dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3558.3	Standard non polar	33892256
Dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C2O[Si](C)(C)C)C(O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3748.6	Standard polar	33892256
Dityrosine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O	3582.7	Semi standard non polar	33892256
Dityrosine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1	3635.2	Semi standard non polar	33892256
Dityrosine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O	3712.8	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1	3754.4	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	3966.2	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3754.8	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O[Si](C)(C)C(C)(C)C	3725.3	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3802.5	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	3801.2	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1	3767.6	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3825.9	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O	3818.4	Semi standard non polar	33892256
Dityrosine,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O)C(O)=C1)C(=O)O	3889.4	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1	3884.5	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O	4076.0	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3918.8	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O	3993.3	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4085.5	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1	4069.3	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O	4153.2	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	3884.4	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3916.1	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	3920.6	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	3914.3	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3921.5	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	3916.5	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	4003.0	Semi standard non polar	33892256
Dityrosine,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1C1=CC=C(CC(N)C(=O)O)C=C1O	4080.4	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1	4032.8	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4216.3	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1	4219.6	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4113.3	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC(CC(N)C(=O)O)=CC=C1C1=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	4219.8	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4290.5	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	4291.8	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4049.6	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(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=C2O)C(O)=C1	4204.8	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4257.1	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(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=C2O)C(O)=C1)C(=O)O	4267.6	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4034.4	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)N(C(CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O)=C1)C(=O)O)[Si](C)(C)C(C)(C)C	4428.4	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4035.4	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O[Si](C)(C)C(C)(C)C	4054.1	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4066.5	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O[Si](C)(C)C(C)(C)C)C(O)=C1)C(=O)O	4079.5	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C(C2=CC=C(CC(N)C(=O)O)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4219.5	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC=C(C2=CC=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1	4216.6	Semi standard non polar	33892256
Dityrosine,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(CC1=CC=C(C2=CC=C(CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C=C2O)C(O[Si](C)(C)C(C)(C)C)=C1)C(=O)O	4081.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dityrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-4094000000-69cfcedbb99c8bb8cb22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dityrosine GC-MS (4 TMS) - 70eV, Positive	splash10-0ff0-5100039000-cb3449936fc7a3cc50b3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dityrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 10V, Positive-QTOF	splash10-02t9-0039000000-ec7ae91410eca2c163ae	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 20V, Positive-QTOF	splash10-014i-0094000000-70dc4b0fd9a69a9afbb7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 40V, Positive-QTOF	splash10-0006-0090000000-6bfa163a49d5227bf160	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 10V, Negative-QTOF	splash10-0a4i-0009000000-baf07a29301dbcc652a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 20V, Negative-QTOF	splash10-0a59-2529000000-229b9b59e584d12c9814	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 40V, Negative-QTOF	splash10-00e9-9811000000-f784f768398cc5e8fa4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 10V, Negative-QTOF	splash10-0a4i-1029000000-99c9c87678bcb9643b95	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 20V, Negative-QTOF	splash10-05tb-2096000000-157a4b079267ef2d7e78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 40V, Negative-QTOF	splash10-00vj-2191000000-ad98ef86b3ce473d2199	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 10V, Positive-QTOF	splash10-01b9-0097000000-e6e5f8d807ad7ccd91a9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 20V, Positive-QTOF	splash10-01ba-0092000000-1f404f5753c0ce803bea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dityrosine 40V, Positive-QTOF	splash10-002g-2290000000-9895fb1cf10a8122083b	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.0052 +/- 0.00065 umol/mmol creatinine	Adult (>18 years old)	Both	Smoking	15878312	details

Associated Disorders and Diseases

Disease References

Smoking
Orhan H, Coolen S, Meerman JH: Quantification of urinary o,o'-dityrosine, a biomarker for oxidative damage to proteins, by high performance liquid chromatography with triple quadrupole tandem mass spectrometry. A comparison with ion-trap tandem mass spectrometry. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Nov 15;827(1):104-8. [PubMed:15878312 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023818

KNApSAcK ID

C00054519

Chemspider ID

21233943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53477799

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

Abdelrahim M, Morris E, Carver J, Facchina S, White A, Verma A: Liquid chromatographic assay of dityrosine in human cerebrospinal fluid. J Chromatogr B Biomed Sci Appl. 1997 Aug 29;696(2):175-82. [PubMed:9323538 ]
Galeazzi L, Ronchi P, Franceschi C, Giunta S: In vitro peroxidase oxidation induces stable dimers of beta-amyloid (1-42) through dityrosine bridge formation. Amyloid. 1999 Mar;6(1):7-13. [PubMed:10211406 ]
DiMarco T, Giulivi C: Current analytical methods for the detection of dityrosine, a biomarker of oxidative stress, in biological samples. Mass Spectrom Rev. 2007 Jan-Feb;26(1):108-20. [PubMed:17019703 ]

Showing metabocard for Dityrosine (HMDB0006045)

MOL for HMDB0006045 (Dityrosine)

3D MOL for HMDB0006045 (Dityrosine)

3D SDF for HMDB0006045 (Dityrosine)

3D-SDF for HMDB0006045 (Dityrosine)

PDB for HMDB0006045 (Dityrosine)

3D PDB for HMDB0006045 (Dityrosine)

SMILES for HMDB0006045 (Dityrosine)

INCHI for HMDB0006045 (Dityrosine)

Structure for HMDB0006045 (Dityrosine)

3D Structure for HMDB0006045 (Dityrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra