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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:42 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029798

Secondary Accession Numbers

HMDB29798

Metabolite Identification

Common Name

Diisodityrosine

Description

Diisodityrosine 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. Diisodityrosine has been detected, but not quantified in, garden tomatoes (Solanum lycopersicum). This could make diisodityrosine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Diisodityrosine.

Structure

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


  Mrv0541 05061304522D          

 52 55  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 17  1  2  0  0  0  0
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 51 21  1  0  0  0  0
 51 29  1  0  0  0  0
 52 22  1  0  0  0  0
 52 30  1  0  0  0  0
M  END

HMDB0029798
     RDKit          3D
Diisodityrosine
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3024    4.4157   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    3.5203   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842    2.9302   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    2.1533   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235    0.8024   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.0897   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.7107    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.0246    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -0.7855    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4390   -7.4085    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52 90  1  0
M  END


  Mrv0541 05061304522D          

 52 55  0  0  0  0            999 V2000
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 17  1  2  0  0  0  0
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 52 22  1  0  0  0  0
 52 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029798

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

> <INCHI_KEY>
AEABCQUPKOOFQW-UHFFFAOYSA-N

> <FORMULA>
C36H38N4O12

> <MOLECULAR_WEIGHT>
718.7065

> <EXACT_MASS>
718.2486227

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82451041439097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-6.619095402197392

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.228661047666527

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8011033735526207

> <JCHEM_PKA_STRONGEST_BASIC>
10.051804319184939

> <JCHEM_POLAR_SURFACE_AREA>
312.2

> <JCHEM_REFRACTIVITY>
183.87080000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-{4-[5-(2-amino-2-carboxyethyl)-3-[5-(2-amino-2-carboxyethyl)-3-[4-(2-amino-2-carboxyethyl)phenoxy]-2-hydroxyphenyl]-2-hydroxyphenoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029798
     RDKit          3D
Diisodityrosine
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3024    4.4157   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    3.5203   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842    2.9302   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    2.1533   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235    0.8024   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.0897   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.7107    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.0246    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -0.7855    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -2.1591    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.9624    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -4.4357    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -5.1222    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1934   -0.5419    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4560    0.7169    2.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.2606    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.0843    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    2.0524    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.7667   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    2.4508   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    1.6020   -2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2192    3.9008    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2859   -0.9721    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -2.5792    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -4.8544    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.6569    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -4.6150    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7848   -7.5634    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -3.0306    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 39 41  1  0
 35 42  1  0
 42 43  2  0
 30 44  2  0
 44 45  1  0
 19 46  2  0
 46 47  1  0
  7 48  1  0
 48 49  2  0
  2 50  1  0
 50 51  2  0
 50 52  1  0
 49  4  1  0
 46  9  1  0
 44 20  1  0
 43 32  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  5 58  1  0
  6 59  1  0
 10 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 14 65  1  0
 17 66  1  0
 18 67  1  0
 21 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 28 74  1  0
 29 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 36 79  1  0
 37 80  1  0
 38 81  1  0
 38 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 45 86  1  0
 47 87  1  0
 48 88  1  0
 49 89  1  0
 52 90  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.671  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  20.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.337  18.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.337  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.671  20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002  15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.671  22.330   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336  16.170   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0     -10.669   0.000   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0     -16.004  20.020   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0     -14.671   3.850   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      -6.668  16.170   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -8.002   9.240   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -16.004  23.100   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -13.337  23.100   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.669  15.400   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -9.336  17.710   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -8.002   6.160   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.337  13.860   0.000  0.00  0.00           O+0
CONECT    1    5   17                                                       
CONECT    2    6   17                                                       
CONECT    3    7   18                                                       
CONECT    4    8   18                                                       
CONECT    5    1   21                                                       
CONECT    6    2   21                                                       
CONECT    7    3   22                                                       
CONECT    8    4   22                                                       
CONECT    9   19   23                                                       
CONECT   10   20   24                                                       
CONECT   11   17   25                                                       
CONECT   12   18   26                                                       
CONECT   13   19   27                                                       
CONECT   14   20   28                                                       
CONECT   15   19   29                                                       
CONECT   16   20   30                                                       
CONECT   17    1    2   11                                                  
CONECT   18    3    4   12                                                  
CONECT   19    9   13   15                                                  
CONECT   20   10   14   16                                                  
CONECT   21    5    6   51                                                  
CONECT   22    7    8   52                                                  
CONECT   23    9   24   31                                                  
CONECT   24   10   23   32                                                  
CONECT   25   11   33   37                                                  
CONECT   26   12   34   38                                                  
CONECT   27   13   35   39                                                  
CONECT   28   14   36   40                                                  
CONECT   29   15   31   51                                                  
CONECT   30   16   32   52                                                  
CONECT   31   23   29   41                                                  
CONECT   32   24   30   42                                                  
CONECT   33   25   43   44                                                  
CONECT   34   26   45   46                                                  
CONECT   35   27   47   48                                                  
CONECT   36   28   49   50                                                  
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   33                                                            
CONECT   44   33                                                            
CONECT   45   34                                                            
CONECT   46   34                                                            
CONECT   47   35                                                            
CONECT   48   35                                                            
CONECT   49   36                                                            
CONECT   50   36                                                            
CONECT   51   21   29                                                       
CONECT   52   22   30                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0029798
HETATM    1  N1  UNL     1       8.302   4.416  -0.637  1.00  0.00           N  
HETATM    2  C1  UNL     1       8.507   3.520  -1.772  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.184   2.930  -2.234  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.515   2.153  -1.180  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.723   0.802  -1.004  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.093   0.090  -0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.206   0.711   0.863  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.585  -0.025   1.851  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.447  -0.786   1.716  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.546  -2.159   1.991  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.441  -2.962   1.872  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.545  -4.436   2.164  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.927  -5.122   0.849  1.00  0.00           C  
HETATM   14  N2  UNL     1       1.869  -4.835  -0.114  1.00  0.00           N  
HETATM   15  C12 UNL     1       3.118  -6.564   1.007  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.439  -7.409   0.376  1.00  0.00           O  
HETATM   17  O3  UNL     1       4.092  -7.025   1.892  1.00  0.00           O  
HETATM   18  C13 UNL     1       1.248  -2.401   1.482  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.117  -1.046   1.202  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.193  -0.542   0.794  1.00  0.00           C  
HETATM   21  C16 UNL     1      -0.732  -0.922  -0.424  1.00  0.00           C  
HETATM   22  C17 UNL     1      -1.964  -0.490  -0.861  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.563  -0.886  -2.164  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.373  -2.162  -1.886  1.00  0.00           C  
HETATM   25  N3  UNL     1      -2.525  -3.209  -1.381  1.00  0.00           N  
HETATM   26  C20 UNL     1      -4.140  -2.575  -3.078  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.914  -1.761  -3.618  1.00  0.00           O  
HETATM   28  O5  UNL     1      -4.005  -3.840  -3.588  1.00  0.00           O  
HETATM   29  C21 UNL     1      -2.681   0.358  -0.040  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.198   0.777   1.192  1.00  0.00           C  
HETATM   31  O6  UNL     1      -2.935   1.630   2.002  1.00  0.00           O  
HETATM   32  C23 UNL     1      -4.179   2.049   1.579  1.00  0.00           C  
HETATM   33  C24 UNL     1      -4.342   3.164   0.794  1.00  0.00           C  
HETATM   34  C25 UNL     1      -5.617   3.562   0.382  1.00  0.00           C  
HETATM   35  C26 UNL     1      -6.736   2.837   0.760  1.00  0.00           C  
HETATM   36  C27 UNL     1      -8.101   3.207   0.354  1.00  0.00           C  
HETATM   37  C28 UNL     1      -8.539   2.553  -0.939  1.00  0.00           C  
HETATM   38  N4  UNL     1      -8.492   1.115  -0.747  1.00  0.00           N  
HETATM   39  C29 UNL     1      -9.973   2.904  -1.142  1.00  0.00           C  
HETATM   40  O7  UNL     1     -10.276   4.110  -1.338  1.00  0.00           O  
HETATM   41  O8  UNL     1     -10.994   1.982  -1.127  1.00  0.00           O  
HETATM   42  C30 UNL     1      -6.571   1.719   1.548  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.300   1.339   1.946  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.952   0.306   1.574  1.00  0.00           C  
HETATM   45  O9  UNL     1      -0.456   0.717   2.803  1.00  0.00           O  
HETATM   46  C33 UNL     1       2.238  -0.261   1.328  1.00  0.00           C  
HETATM   47  O10 UNL     1       2.078   1.084   1.043  1.00  0.00           O  
HETATM   48  C34 UNL     1       4.994   2.052   0.694  1.00  0.00           C  
HETATM   49  C35 UNL     1       5.638   2.767  -0.314  1.00  0.00           C  
HETATM   50  C36 UNL     1       9.466   2.451  -1.398  1.00  0.00           C  
HETATM   51  O11 UNL     1       9.777   1.602  -2.249  1.00  0.00           O  
HETATM   52  O12 UNL     1      10.028   2.366  -0.127  1.00  0.00           O  
HETATM   53  H1  UNL     1       8.219   3.901   0.258  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.470   4.993  -0.829  1.00  0.00           H  
HETATM   55  H3  UNL     1       8.954   4.064  -2.626  1.00  0.00           H  
HETATM   56  H4  UNL     1       7.413   2.311  -3.124  1.00  0.00           H  
HETATM   57  H5  UNL     1       6.562   3.776  -2.602  1.00  0.00           H  
HETATM   58  H6  UNL     1       7.423   0.310  -1.696  1.00  0.00           H  
HETATM   59  H7  UNL     1       6.286  -0.972   0.090  1.00  0.00           H  
HETATM   60  H8  UNL     1       4.485  -2.579   2.294  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.565  -4.854   2.438  1.00  0.00           H  
HETATM   62  H10 UNL     1       3.249  -4.657   2.970  1.00  0.00           H  
HETATM   63  H11 UNL     1       3.840  -4.615   0.484  1.00  0.00           H  
HETATM   64  H12 UNL     1       1.893  -3.848  -0.408  1.00  0.00           H  
HETATM   65  H13 UNL     1       0.953  -5.165   0.222  1.00  0.00           H  
HETATM   66  H14 UNL     1       3.785  -7.563   2.691  1.00  0.00           H  
HETATM   67  H15 UNL     1       0.378  -3.031   1.388  1.00  0.00           H  
HETATM   68  H16 UNL     1      -0.188  -1.585  -1.082  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.757  -1.117  -2.880  1.00  0.00           H  
HETATM   70  H18 UNL     1      -3.219  -0.085  -2.502  1.00  0.00           H  
HETATM   71  H19 UNL     1      -4.127  -1.951  -1.078  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.122  -4.072  -1.324  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.273  -2.962  -0.392  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.129  -4.698  -3.070  1.00  0.00           H  
HETATM   75  H23 UNL     1      -3.653   0.725  -0.337  1.00  0.00           H  
HETATM   76  H24 UNL     1      -3.497   3.771   0.466  1.00  0.00           H  
HETATM   77  H25 UNL     1      -5.733   4.442  -0.237  1.00  0.00           H  
HETATM   78  H26 UNL     1      -8.798   2.878   1.148  1.00  0.00           H  
HETATM   79  H27 UNL     1      -8.219   4.322   0.277  1.00  0.00           H  
HETATM   80  H28 UNL     1      -7.956   2.871  -1.802  1.00  0.00           H  
HETATM   81  H29 UNL     1      -7.510   0.786  -0.630  1.00  0.00           H  
HETATM   82  H30 UNL     1      -8.936   0.638  -1.543  1.00  0.00           H  
HETATM   83  H31 UNL     1     -11.116   1.251  -0.447  1.00  0.00           H  
HETATM   84  H32 UNL     1      -7.426   1.139   1.855  1.00  0.00           H  
HETATM   85  H33 UNL     1      -5.206   0.459   2.562  1.00  0.00           H  
HETATM   86  H34 UNL     1      -0.932   1.325   3.428  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.224   1.505   0.762  1.00  0.00           H  
HETATM   88  H36 UNL     1       4.311   2.575   1.367  1.00  0.00           H  
HETATM   89  H37 UNL     1       5.429   3.816  -0.394  1.00  0.00           H  
HETATM   90  H38 UNL     1      10.982   2.044  -0.001  1.00  0.00           H  
CONECT    1    2   53   54
CONECT    2    3   50   55
CONECT    3    4   56   57
CONECT    4    5    5   49
CONECT    5    6   58
CONECT    6    7    7   59
CONECT    7    8   48
CONECT    8    9
CONECT    9   10   10   46
CONECT   10   11   60
CONECT   11   12   18   18
CONECT   12   13   61   62
CONECT   13   14   15   63
CONECT   14   64   65
CONECT   15   16   16   17
CONECT   17   66
CONECT   18   19   67
CONECT   19   20   46   46
CONECT   20   21   21   44
CONECT   21   22   68
CONECT   22   23   29   29
CONECT   23   24   69   70
CONECT   24   25   26   71
CONECT   25   72   73
CONECT   26   27   27   28
CONECT   28   74
CONECT   29   30   75
CONECT   30   31   44   44
CONECT   31   32
CONECT   32   33   33   43
CONECT   33   34   76
CONECT   34   35   35   77
CONECT   35   36   42
CONECT   36   37   78   79
CONECT   37   38   39   80
CONECT   38   81   82
CONECT   39   40   40   41
CONECT   41   83
CONECT   42   43   43   84
CONECT   43   85
CONECT   44   45
CONECT   45   86
CONECT   46   47
CONECT   47   87
CONECT   48   49   49   88
CONECT   49   89
CONECT   50   51   51   52
CONECT   52   90
END

HMDB0029798
     RDKit          3D
Diisodityrosine
 90 93  0  0  0  0  0  0  0  0999 V2000
    8.3024    4.4157   -0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    3.5203   -1.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842    2.9302   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5145    2.1533   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235    0.8024   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0935    0.0897   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.7107    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.0246    1.8506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -0.7855    1.7157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -2.1591    1.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.9624    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5452   -4.4357    2.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270   -5.1222    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8695   -4.8353   -0.1139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178   -6.5642    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -7.4085    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921   -7.0247    1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2478   -2.4012    1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172   -1.0464    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.5419    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -0.9224   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9643   -0.4900   -0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630   -0.8865   -2.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -2.1620   -1.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -3.2094   -1.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1399   -2.5746   -3.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -1.7613   -3.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053   -3.8399   -3.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813    0.3581   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    0.7771    1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348    1.6298    2.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787    2.0492    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425    3.1637    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6171    3.5617    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7358    2.8372    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1015    3.2066    0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5394    2.5528   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4916    1.1148   -0.7467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    2.9042   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2761    4.1095   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9936    1.9819   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709    1.7188    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2998    1.3395    1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.3064    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560    0.7169    2.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -0.2606    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    1.0843    1.0433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9941    2.0524    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.7667   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    2.4508   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    1.6020   -2.2487 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0284    2.3663   -0.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2192    3.9008    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.9927   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541    4.0635   -2.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134    2.3114   -3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    3.7756   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4233    0.3096   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2859   -0.9721    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852   -2.5792    2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652   -4.8544    2.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -4.6569    2.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -4.6150    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -3.8485   -0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9531   -5.1651    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -7.5634    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -3.0306    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -1.5851   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573   -1.1172   -2.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.0850   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -1.9509   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -4.0725   -1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -2.9618   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -4.6985   -3.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    0.7249   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    3.7715    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7329    4.4418   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7985    2.8780    1.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2189    4.3224    0.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9557    2.8706   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5095    0.7860   -0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    0.6377   -1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1160    1.2514   -0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4263    1.1393    1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063    0.4593    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    1.3252    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    1.5049    0.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    2.5749    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    3.8159   -0.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9820    2.0443   -0.0008 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  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
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 18 19  1  0
 19 20  1  0
 20 21  2  0
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 22 23  1  0
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 19 46  2  0
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  7 48  1  0
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  2 50  1  0
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  1 53  1  0
  1 54  1  0
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  3 57  1  0
  5 58  1  0
  6 59  1  0
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 52 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Amino-3-(4-{[5,5'-bis(2-amino-2-carboxyethyl)-3'-[4-(2-amino-2-carboxyethyl)phenoxy]-[1,1'-biphenyl]-2,2'-diyl]oxy}phenyl)propanoate	HMDB

Chemical Formula

C₃₆H₃₈N₄O₁₂

Average Molecular Weight

718.7065

Monoisotopic Molecular Weight

718.2486227

IUPAC Name

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

Traditional Name

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

CAS Registry Number

175889-19-7

SMILES

NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C36H38N4O12/c37-25(33(43)44)11-17-1-5-21(6-2-17)51-29-15-19(13-27(39)35(47)48)9-23(31(29)41)24-10-20(14-28(40)36(49)50)16-30(32(24)42)52-22-7-3-18(4-8-22)12-26(38)34(45)46/h1-10,15-16,25-28,41-42H,11-14,37-40H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

InChI Key

AEABCQUPKOOFQW-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
Oxyneolignan skeleton
Diphenylether
Tetracarboxylic acid or derivatives
Biphenyl
Diaryl ether
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
Phenoxy compound
Phenol ether
Phenol
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Amino acid
Carboxylic acid
Ether
Amine
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029798)
Cytoplasm (HMDB: HMDB0029798)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029798)

Source

Endogenous

Endogenous (HMDB: HMDB0029798)

Plant

Plant (HMDB: HMDB0029798)

Exogenous

Food

Food (HMDB: HMDB0029798)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

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	93.15 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0075 g/L	ALOGPS
logP	-3	ALOGPS
logP	-6.6	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	0.8	ChemAxon
pKa (Strongest Basic)	10.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	312.2 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	183.87 m³·mol⁻¹	ChemAxon
Polarizability	72.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	266.26	31661259
DarkChem	[M-H]-	260.461	31661259
DeepCCS	[M+H]+	248.145	30932474
DeepCCS	[M-H]-	246.231	30932474
DeepCCS	[M-2H]-	279.988	30932474
DeepCCS	[M+Na]+	253.986	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	257.3	32859911
AllCCS	[M+Na]+	257.4	32859911
AllCCS	[M-H]-	249.8	32859911
AllCCS	[M+Na-2H]-	253.7	32859911
AllCCS	[M+HCOO]-	258.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diisodityrosine	NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O	7905.0	Standard polar	33892256
Diisodityrosine	NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O	5659.1	Standard non polar	33892256
Diisodityrosine	NC(CC1=CC=C(OC2=CC(CC(N)C(O)=O)=CC(=C2O)C2=C(O)C(OC3=CC=C(CC(N)C(O)=O)C=C3)=CC(CC(N)C(O)=O)=C2)C=C1)C(O)=O	6631.5	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 - Diisodityrosine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1000009000-6699576a3622e4a6d650	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diisodityrosine GC-MS (TMS_2_19) - 70eV, Positive	Not Available	2021-10-18	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 - Diisodityrosine 10V, Positive-QTOF	splash10-0l90-0000019200-621a9bdf3d766ebc3577	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 20V, Positive-QTOF	splash10-004i-0000019000-3d539f5f8d582ea31dcc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 40V, Positive-QTOF	splash10-0002-0300294000-91afaa39d6fe578ba678	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 10V, Negative-QTOF	splash10-014i-0100003900-5b9fd1d701ba18865330	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 20V, Negative-QTOF	splash10-0aw9-1504019600-56972d5358d642a53cc4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 40V, Negative-QTOF	splash10-001i-3900000000-2e97079d205515f2f0e9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 10V, Positive-QTOF	splash10-0pxr-0000009400-cd6cf2120a4f8e3d1115	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 20V, Positive-QTOF	splash10-0a6r-0000009000-41b5e317f61d9b0dca83	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 40V, Positive-QTOF	splash10-0fk9-1000079000-f394d5c1420edef498e2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 10V, Negative-QTOF	splash10-0629-2000009300-d757618b6f0e8d341af1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 20V, Negative-QTOF	splash10-00di-5000019000-9731dcd876c9c479df82	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diisodityrosine 40V, Negative-QTOF	splash10-0aei-2000069000-1a4cd3a5f68879639ce7	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB001006

KNApSAcK ID

Not Available

Chemspider ID

35013083

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750908

PDB ID

Not Available

ChEBI ID

172807

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Diisodityrosine (HMDB0029798)

MOL for HMDB0029798 (Diisodityrosine)

3D MOL for HMDB0029798 (Diisodityrosine)

3D SDF for HMDB0029798 (Diisodityrosine)

3D-SDF for HMDB0029798 (Diisodityrosine)

PDB for HMDB0029798 (Diisodityrosine)

3D PDB for HMDB0029798 (Diisodityrosine)

SMILES for HMDB0029798 (Diisodityrosine)

INCHI for HMDB0029798 (Diisodityrosine)

Structure for HMDB0029798 (Diisodityrosine)

3D Structure for HMDB0029798 (Diisodityrosine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra