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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:17:49 UTC

Update Date

2021-09-26 23:07:55 UTC

HMDB ID

HMDB0254132

Secondary Accession Numbers

None

Metabolite Identification

Common Name

LL-dityrosine

Description

dityrosine belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review a significant number of articles have been published on dityrosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ll-dityrosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically LL-dityrosine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004161505352D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0254132
     RDKit          3D
LL-dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.4389   -0.5268   -1.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.4923   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -1.1683   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.2258   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.2590    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.3675    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.4845    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.6879    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.4701    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.4257   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.1018   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.6764   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.1249   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.1893    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -0.7162   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    0.9776    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.6284    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    1.4262    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.0382   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    2.5893   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.7807    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.3949    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.3490   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    0.8649   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.0893    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.9292   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.6202   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3248   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -1.1003    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6354   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.2129   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -2.9580    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.1819    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.0916    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.1922   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.8082   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.8542   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.0077    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -1.6421   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.0480   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    0.8366    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.7075   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    3.6649   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.8546    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.4445   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406    2.5537   -0.0498 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 21 10  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
  8 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

  Mrv1533004161505352D          

 26 27  0  0  0  0            999 V2000
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    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
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254132

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
OQALFHMKVSJFRR-UHFFFAOYSA-N

> <FORMULA>
C18H20N2O6

> <MOLECULAR_WEIGHT>
360.366

> <EXACT_MASS>
360.132136372

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.86016576843244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}propanoic acid

> <ALOGPS_LOGP>
-2.90

> <JCHEM_LOGP>
-3.303370085855186

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.208713352862977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.605609296653821

> <JCHEM_PKA_STRONGEST_BASIC>
9.975540535038666

> <JCHEM_POLAR_SURFACE_AREA>
167.1

> <JCHEM_REFRACTIVITY>
93.27259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dityrosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254132
     RDKit          3D
LL-dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.4389   -0.5268   -1.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.4923   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -1.1683   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.2258   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.2590    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.3675    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.4845    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.6879    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.4701    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.4257   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.1018   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.6764   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.1249   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.1893    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -0.7162   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    0.9776    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.6284    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    1.4262    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.0382   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    2.5893   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.7807    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.3949    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.3490   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    0.8649   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.0893    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.9292   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.6202   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3248   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -1.1003    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6354   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.2129   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -2.9580    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.1819    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.0916    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.1922   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.8082   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.8542   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.0077    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -1.6421   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.0480   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    0.8366    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.7075   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    3.6649   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.8546    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.4445   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406    2.5537   -0.0498 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 21 10  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
  8 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 42  1  0
 20 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9    4                                                       
CONECT   11    9   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   13   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
CONECT   24    2   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

COMPND    HMDB0254132
HETATM    1  N1  UNL     1      -6.439  -0.527  -1.394  1.00  0.00           N  
HETATM    2  C1  UNL     1      -5.288  -0.492  -0.475  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.127  -1.168  -1.106  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.887  -1.226  -0.336  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.699  -2.259   0.592  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.524  -2.368   1.292  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.459  -1.484   1.136  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.680  -1.688   1.898  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.635  -0.470   0.228  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.496   0.426  -0.016  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.737  -0.102  -0.378  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.834   0.676  -0.653  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.149   0.125  -1.044  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.060  -0.189   0.099  1.00  0.00           C  
HETATM   15  N2  UNL     1       6.293  -0.716  -0.496  1.00  0.00           N  
HETATM   16  C13 UNL     1       5.425   0.978   0.915  1.00  0.00           C  
HETATM   17  O2  UNL     1       4.563   1.628   1.546  1.00  0.00           O  
HETATM   18  O3  UNL     1       6.755   1.426   1.031  1.00  0.00           O  
HETATM   19  C14 UNL     1       2.645   2.038  -0.552  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.436   2.589  -0.198  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.343   1.781   0.076  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.857   2.395   0.433  1.00  0.00           O  
HETATM   23  C17 UNL     1      -1.808  -0.349  -0.479  1.00  0.00           C  
HETATM   24  C18 UNL     1      -5.042   0.865  -0.007  1.00  0.00           C  
HETATM   25  O5  UNL     1      -4.214   1.089   0.900  1.00  0.00           O  
HETATM   26  O6  UNL     1      -5.726   1.929  -0.565  1.00  0.00           O  
HETATM   27  H1  UNL     1      -7.332  -0.620  -0.844  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.300  -1.325  -2.043  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.623  -1.100   0.416  1.00  0.00           H  
HETATM   30  H4  UNL     1      -3.910  -0.635  -2.062  1.00  0.00           H  
HETATM   31  H5  UNL     1      -4.394  -2.213  -1.417  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.522  -2.958   0.726  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.400  -3.182   2.011  1.00  0.00           H  
HETATM   34  H8  UNL     1       1.487  -1.092   1.865  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.828  -1.192  -0.452  1.00  0.00           H  
HETATM   36  H10 UNL     1       3.978  -0.808  -1.614  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.674   0.854  -1.698  1.00  0.00           H  
HETATM   38  H12 UNL     1       4.686  -1.008   0.752  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.147  -1.642  -0.929  1.00  0.00           H  
HETATM   40  H14 UNL     1       6.729  -0.048  -1.144  1.00  0.00           H  
HETATM   41  H15 UNL     1       7.465   0.837   1.446  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.480   2.707  -0.759  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.278   3.665  -0.116  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.670   1.855   0.656  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.971   0.444  -1.211  1.00  0.00           H  
HETATM   46  H20 UNL     1      -6.341   2.554  -0.050  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    9
CONECT    8   34
CONECT    9   10   23   23
CONECT   10   11   11   21
CONECT   11   12   35
CONECT   12   13   19   19
CONECT   13   14   36   37
CONECT   14   15   16   38
CONECT   15   39   40
CONECT   16   17   17   18
CONECT   18   41
CONECT   19   20   42
CONECT   20   21   21   43
CONECT   21   22
CONECT   22   44
CONECT   23   45
CONECT   24   25   25   26
CONECT   26   46
END

HMDB0254132
     RDKit          3D
LL-dityrosine
 46 47  0  0  0  0  0  0  0  0999 V2000
   -6.4389   -0.5268   -1.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881   -0.4923   -0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1267   -1.1683   -1.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8867   -1.2258   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.2590    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239   -2.3675    1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589   -1.4845    1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798   -1.6879    1.8983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6350   -0.4701    0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    0.4257   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.1018   -0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    0.6764   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.1249   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596   -0.1893    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2930   -0.7162   -0.4956 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4252    0.9776    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5626    1.6284    1.5458 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7548    1.4262    1.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    2.0382   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359    2.5893   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3428    1.7807    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    2.3949    0.4328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083   -0.3490   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0416    0.8649   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140    1.0893    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7259    1.9292   -0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.6202   -0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3000   -1.3248   -2.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -1.1003    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -0.6354   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3944   -2.2129   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -2.9580    0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4004   -3.1819    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.0916    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -1.1922   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783   -0.8082   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    0.8542   -1.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864   -1.0077    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473   -1.6421   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292   -0.0480   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    0.8366    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.7075   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    3.6649   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    1.8546    0.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706    0.4445   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3406    2.5537   -0.0498 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 12 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  9 23  2  0
  2 24  1  0
 24 25  2  0
 24 26  1  0
 23  4  1  0
 21 10  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
  8 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 18 41  1  0
 19 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
3,3'-Dityrosine	ChEBI
alpha,Alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid	ChEBI
Bityrosine	ChEBI
O,O-Dityrosine	ChEBI
a,Alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoate	Generator
a,Alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid	Generator
alpha,Alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoate	Generator
Α,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoate	Generator
Α,alpha'-diamino-6,6'-dihydroxy-(1,1'-biphenyl)-3,3'-dipropanoic acid	Generator

Chemical Formula

C₁₈H₂₀N₂O₆

Average Molecular Weight

360.366

Monoisotopic Molecular Weight

360.132136372

IUPAC Name

2-amino-3-{3-[5-(2-amino-2-carboxyethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}propanoic acid

Traditional Name

dityrosine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

OQALFHMKVSJFRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:50607 )
biphenyls (CHEBI:50607 )
tyrosine derivative (CHEBI:50607 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.9	ALOGPS
logP	-3.3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	1.61	ChemAxon
pKa (Strongest Basic)	9.98	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	36.86 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
DeepCCS	[M+H]+	181.782	30932474
DeepCCS	[M-H]-	179.307	30932474
DeepCCS	[M-2H]-	213.76	30932474
DeepCCS	[M+Na]+	190.002	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LL-dityrosine	NC(CC1=CC=C(O)C(=C1)C1=CC(CC(N)C(O)=O)=CC=C1O)C(O)=O	4947.8	Standard polar	33892256
LL-dityrosine	NC(CC1=CC=C(O)C(=C1)C1=CC(CC(N)C(O)=O)=CC=C1O)C(O)=O	3163.6	Standard non polar	33892256
LL-dityrosine	NC(CC1=CC=C(O)C(=C1)C1=CC(CC(N)C(O)=O)=CC=C1O)C(O)=O	3528.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LL-dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3218.2	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3202.4	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4117.0	Standard polar	33892256
LL-dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3411.4	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3438.5	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #10	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	4055.1	Standard polar	33892256
LL-dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O	3421.0	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O	3435.3	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #11	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O	4082.0	Standard polar	33892256
LL-dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3455.4	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3402.5	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #12	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	4130.0	Standard polar	33892256
LL-dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3616.9	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	3569.0	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #13	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O	4211.8	Standard polar	33892256
LL-dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3400.7	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3474.6	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #14	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	4003.3	Standard polar	33892256
LL-dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3596.5	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3606.2	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #15	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	4172.9	Standard polar	33892256
LL-dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3230.1	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3312.9	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #2	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3884.7	Standard polar	33892256
LL-dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1	3351.5	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1	3357.5	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1	4237.0	Standard polar	33892256
LL-dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3352.2	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3358.4	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	4239.2	Standard polar	33892256
LL-dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3277.8	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3276.4	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3972.7	Standard polar	33892256
LL-dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3388.6	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3334.1	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #6	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N)C(=O)O)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	4339.7	Standard polar	33892256
LL-dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3366.2	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3326.3	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #7	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	4227.8	Standard polar	33892256
LL-dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3414.8	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3439.6	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #8	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	4056.2	Standard polar	33892256
LL-dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3419.6	Semi standard non polar	33892256
LL-dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3433.7	Standard non polar	33892256
LL-dityrosine,5TMS,isomer #9	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	4084.3	Standard polar	33892256
LL-dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3268.7	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3277.1	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3688.0	Standard polar	33892256
LL-dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3577.4	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3591.8	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #10	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3873.9	Standard polar	33892256
LL-dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3381.8	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	3326.1	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #2	C[Si](C)(C)OC(=O)C(N)CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1	4044.9	Standard polar	33892256
LL-dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3367.6	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3427.6	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #3	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)C(=O)O[Si](C)(C)C	3770.2	Standard polar	33892256
LL-dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3367.3	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3428.3	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #4	C[Si](C)(C)NC(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3770.9	Standard polar	33892256
LL-dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3399.9	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3383.8	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #5	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3841.8	Standard polar	33892256
LL-dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3412.0	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3380.1	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #6	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O	3860.5	Standard polar	33892256
LL-dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3597.3	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3550.5	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #7	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O)=C1)N([Si](C)(C)C)[Si](C)(C)C	3935.9	Standard polar	33892256
LL-dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3597.1	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3550.3	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #8	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3934.6	Standard polar	33892256
LL-dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3636.7	Semi standard non polar	33892256
LL-dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3508.4	Standard non polar	33892256
LL-dityrosine,6TMS,isomer #9	C[Si](C)(C)OC1=CC=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1C1=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1O[Si](C)(C)C	3993.7	Standard polar	33892256
LL-dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3420.7	Semi standard non polar	33892256
LL-dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3392.0	Standard non polar	33892256
LL-dityrosine,7TMS,isomer #1	C[Si](C)(C)NC(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)C(=O)O[Si](C)(C)C	3621.5	Standard polar	33892256
LL-dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3592.3	Semi standard non polar	33892256
LL-dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3541.2	Standard non polar	33892256
LL-dityrosine,7TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C(O)C(C2=CC(CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3693.3	Standard polar	33892256
LL-dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3604.6	Semi standard non polar	33892256
LL-dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3495.6	Standard non polar	33892256
LL-dityrosine,7TMS,isomer #3	C[Si](C)(C)OC(=O)C(CC1=CC=C(O[Si](C)(C)C)C(C2=CC(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C2O[Si](C)(C)C)=C1)N([Si](C)(C)C)[Si](C)(C)C	3761.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00r6-4094000000-e5957c04282b519affc8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LL-dityrosine GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 10V, Positive-QTOF	splash10-02bg-0029000000-5295ba5a55e048c4f420	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 20V, Positive-QTOF	splash10-002b-0095000000-85902d4379a7af60b182	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 40V, Positive-QTOF	splash10-0095-2391000000-066dea576c6a2188a90b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 10V, Negative-QTOF	splash10-0a4l-0039000000-0a31f8a9bdfef40edc55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 20V, Negative-QTOF	splash10-052e-1095000000-8977cf1ee43185cf8f4f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LL-dityrosine 40V, Negative-QTOF	splash10-0002-0491000000-cdc033b1419a17ef038e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00054519

Chemspider ID

97033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107904

PDB ID

Not Available

ChEBI ID

50607

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for LL-dityrosine (HMDB0254132)

MOL for HMDB0254132 (LL-dityrosine)

3D MOL for HMDB0254132 (LL-dityrosine)

3D SDF for HMDB0254132 (LL-dityrosine)

3D-SDF for HMDB0254132 (LL-dityrosine)

PDB for HMDB0254132 (LL-dityrosine)

3D PDB for HMDB0254132 (LL-dityrosine)

SMILES for HMDB0254132 (LL-dityrosine)

INCHI for HMDB0254132 (LL-dityrosine)

Structure for HMDB0254132 (LL-dityrosine)

3D Structure for HMDB0254132 (LL-dityrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra