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Showing metabocard for 3,5-diiodo-L-tyrosinate(1-) (HMDB0062622)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:45:37 UTC
Update Date2022-03-07 03:17:57 UTC
HMDB IDHMDB0062622
Secondary Accession Numbers
  • HMDB62622
Metabolite Identification
Common Name3,5-diiodo-L-tyrosinate(1-)
Description2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid 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. 2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid is a very strong basic compound (based on its pKa).
Structure
Data?1563866338
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))


  Mrv1652305171806252D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   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
    0.0000    3.3000    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
    0.7145    3.7125    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
  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

HMDB0062622
     RDKit          3D
3,5-diiodo-L-tyrosinate(1-)
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6026    0.9019    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.1976    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.0039   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.0275   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.1199   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.0332   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -2.8245   -0.0880 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.1588    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.2226    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.2982    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.1381    0.6110 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.2450   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2565    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.5861    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.2192   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.5450    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.5745    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.1253    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.9051   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.9304   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -2.0500   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -0.6384    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    2.1455   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.3496   -1.6942 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  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
 12 23  1  0
 15 24  1  0
M  END
Download

3D SDF for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))


  Mrv1652305171806252D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 I   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 I   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
    0.0000    3.3000    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
    0.7145    3.7125    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
  1  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11  4  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062622

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)

> <INCHI_KEY>
NYPYHUZRZVSYKL-UHFFFAOYSA-N

> <FORMULA>
C9H9I2NO3

> <MOLECULAR_WEIGHT>
432.984

> <EXACT_MASS>
432.86718

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
29.090608570640157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <ALOGPS_LOGP>
-0.70

> <JCHEM_LOGP>
0.3690120783842349

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.248809557381356

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4803141368137829

> <JCHEM_PKA_STRONGEST_BASIC>
9.448403835672156

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
73.8222

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diiodotyrosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

HMDB0062622
     RDKit          3D
3,5-diiodo-L-tyrosinate(1-)
 24 24  0  0  0  0  0  0  0  0999 V2000
   -1.6026    0.9019    1.2426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -0.1976    0.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.0039   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.0275   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1323   -1.1199   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.0332   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -2.8245   -0.0880 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.1588    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.2226    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    1.2982    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    3.1381    0.6110 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840    1.2450   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.2565    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0783    0.5861    0.6146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026   -1.2192   -0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    1.5450    1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    0.5745    2.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.1253    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    0.9051   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -0.9304   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -2.0500   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9660   -0.6384    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    2.1455   -0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241   -1.3496   -1.6942 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  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  2 13  1  0
 13 14  2  0
 13 15  1  0
 12  4  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  9 22  1  0
 12 23  1  0
 15 24  1  0
M  END
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PDB for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   3.850   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   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  I   UNK     0       4.001  -0.770   0.000  0.00  0.00           I+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0      -1.334  -0.770   0.000  0.00  0.00           I+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3   12                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

COMPND    HMDB0062622
HETATM    1  N1  UNL     1      -1.603   0.902   1.243  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.877  -0.198   0.363  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.070  -0.004  -0.910  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.369   0.027  -0.535  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.132  -1.120  -0.490  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.463  -1.033  -0.136  1.00  0.00           C  
HETATM    7  I1  UNL     1       3.570  -2.824  -0.088  1.00  0.00           I  
HETATM    8  C6  UNL     1       3.085   0.159   0.182  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.433   0.223   0.537  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.316   1.298   0.134  1.00  0.00           C  
HETATM   11  I2  UNL     1       3.222   3.138   0.611  1.00  0.00           I  
HETATM   12  C8  UNL     1       0.984   1.245  -0.216  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.323  -0.256   0.092  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.078   0.586   0.615  1.00  0.00           O  
HETATM   15  O3  UNL     1      -3.903  -1.219  -0.732  1.00  0.00           O  
HETATM   16  H1  UNL     1      -2.422   1.545   1.286  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.457   0.575   2.236  1.00  0.00           H  
HETATM   18  H3  UNL     1      -1.570  -1.125   0.885  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.394   0.905  -1.432  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.242  -0.930  -1.519  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.638  -2.050  -0.741  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.966  -0.638   0.561  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.385   2.146  -0.251  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.624  -1.350  -1.694  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   13   18
CONECT    3    4   19   20
CONECT    4    5    5   12
CONECT    5    6   21
CONECT    6    7    8    8
CONECT    8    9   10
CONECT    9   22
CONECT   10   11   12   12
CONECT   12   23
CONECT   13   14   14   15
CONECT   15   24
END
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SMILES for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
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INCHI for HMDB0062622 (3,5-diiodo-L-tyrosinate(1-))

InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Amino-3-(4-hydroxy-3,5-diiodophenyl)propanoateGenerator
Iodogorgoic acidMeSH, HMDB
DiiodotyrosineMeSH, HMDB
Acid, iodogorgoicMeSH, HMDB
3,5-Diiodo-L-tyrosinic acid(1-)Generator
Chemical FormulaC9H9I2NO3
Average Molecular Weight432.984
Monoisotopic Molecular Weight432.86718
IUPAC Name2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
Traditional Name3,5-diiodotyrosine
CAS Registry NumberNot Available
SMILES
NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)
InChI KeyNYPYHUZRZVSYKL-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentTyrosine and derivatives
Alternative Parents
Substituents
  • Tyrosine or derivatives
  • Phenylalanine or derivatives
  • 3-phenylpropanoic-acid
  • Alpha-amino acid
  • Amphetamine or derivatives
  • 2-iodophenol
  • 2-halophenol
  • Iodobenzene
  • Halobenzene
  • Phenol
  • Aralkylamine
  • Aryl halide
  • Benzenoid
  • Aryl iodide
  • Monocyclic benzene moiety
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organohalogen compound
  • Primary aliphatic amine
  • Organoiodide
  • Organonitrogen compound
  • Organooxygen compound
  • Primary amine
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.021 g/lALOGPS
LogP0.24ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.7ALOGPS
logP0.37ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)0.48ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity73.82 m³·mol⁻¹ChemAxon
Polarizability29.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+166.52830932474
DeepCCS[M-H]-163.78530932474
DeepCCS[M-2H]-199.54530932474
DeepCCS[M+Na]+175.35830932474
AllCCS[M+H]+178.832859911
AllCCS[M+H-H2O]+176.032859911
AllCCS[M+NH4]+181.332859911
AllCCS[M+Na]+182.132859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-168.732859911
AllCCS[M+HCOO]-170.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,5-diiodo-L-tyrosinate(1-)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O3587.1Standard polar33892256
3,5-diiodo-L-tyrosinate(1-)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O2578.6Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-)NC(CC1=CC(I)=C(O)C(I)=C1)C(O)=O2717.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3,5-diiodo-L-tyrosinate(1-),1TMS,isomer #1C[Si](C)(C)OC1=C(I)C=C(CC(N)C(=O)O)C=C1I2513.9Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),1TMS,isomer #2C[Si](C)(C)OC(=O)C(N)CC1=CC(I)=C(O)C(I)=C12502.4Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),1TMS,isomer #3C[Si](C)(C)NC(CC1=CC(I)=C(O)C(I)=C1)C(=O)O2540.8Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C12544.6Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TMS,isomer #2C[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)C(=O)O2548.8Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TMS,isomer #3C[Si](C)(C)NC(CC1=CC(I)=C(O)C(I)=C1)C(=O)O[Si](C)(C)C2502.8Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TMS,isomer #4C[Si](C)(C)N(C(CC1=CC(I)=C(O)C(I)=C1)C(=O)O)[Si](C)(C)C2616.1Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C2561.1Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C2325.6Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #1C[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C2200.7Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #2C[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1I2691.2Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #2C[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1I2455.3Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #2C[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)C=C1I2388.9Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2622.6Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2408.3Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2401.4Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2729.3Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2501.1Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),4TMS,isomer #1C[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C)C(I)=C1)N([Si](C)(C)C)[Si](C)(C)C2174.3Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=C(I)C=C(CC(N)C(=O)O)C=C1I2778.5Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC(I)=C(O)C(I)=C12767.1Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O)C(I)=C1)C(=O)O2802.0Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C13036.8Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)C(=O)O3038.1Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C2959.8Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(CC1=CC(I)=C(O)C(I)=C1)C(=O)O)[Si](C)(C)C(C)(C)C3053.6Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C3282.1Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C2982.8Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)C(=O)O[Si](C)(C)C(C)(C)C2602.4Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I3354.3Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I3056.4Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=C(I)C=C(CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1I2687.9Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3268.2Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3051.3Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.1Standard polar33892256
3,5-diiodo-L-tyrosinate(1-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3630.9Semi standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3258.0Standard non polar33892256
3,5-diiodo-L-tyrosinate(1-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC(I)=C(O[Si](C)(C)C(C)(C)C)C(I)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2626.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 10V, Positive-QTOFsplash10-00li-0008900000-1d6c99d97eb7246c9c282019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 20V, Positive-QTOFsplash10-000i-0009100000-2b8dafd9d212ff8698282019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 40V, Positive-QTOFsplash10-0a7i-0019000000-d6e33485eb2fe34ceb6c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 10V, Negative-QTOFsplash10-001i-0001900000-08a9102ff854f690b40d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 20V, Negative-QTOFsplash10-01q9-1004900000-ad8328addb462cd4d7172019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 40V, Negative-QTOFsplash10-05fr-9026000000-9ab4c6ae8b601c66037d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 10V, Negative-QTOFsplash10-001i-0100900000-1a8dfe743a26175620402021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 20V, Negative-QTOFsplash10-0059-3902600000-0f33732bfe0a0ae4a0ad2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 40V, Negative-QTOFsplash10-004i-0900000000-0dba40d354fa6a5575e02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 10V, Positive-QTOFsplash10-001i-0002900000-29a5e5381acccc5486b22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 20V, Positive-QTOFsplash10-000i-0019300000-8a83bb8d0818078bc1892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,5-diiodo-L-tyrosinate(1-) 40V, Positive-QTOFsplash10-052r-0098000000-e1919c924445c34dab5f2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6181
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available