NP-MRD: Showing NP-Card for Diisodityrosine (NP0045461)

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Record Information

Version

1.0

Created at

2022-03-17 19:20:22 UTC

Updated at

2022-03-17 19:20:22 UTC

NP-MRD ID

NP0045461

Secondary Accession Numbers

None

Natural Product 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 is a very strong basic compound (based on its pKa). Outside of the human body, Diisodityrosine has been detected, but not quantified in, garden tomato. This could make diisodityrosine a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061304522D          

 52 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 05061304522D          

 52 55  0  0  0  0            999 V2000
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   -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
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    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   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
 17  2  1  0  0  0  0
 17 11  1  0  0  0  0
 18  3  2  0  0  0  0
 18  4  1  0  0  0  0
 18 12  1  0  0  0  0
 19  9  2  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  2  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22  7  2  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 28 14  1  0  0  0  0
 29 15  2  0  0  0  0
 30 16  2  0  0  0  0
 31 23  2  0  0  0  0
 31 29  1  0  0  0  0
 32 24  2  0  0  0  0
 32 30  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 33  2  0  0  0  0
 44 33  1  0  0  0  0
 45 34  2  0  0  0  0
 46 34  1  0  0  0  0
 47 35  2  0  0  0  0
 48 35  1  0  0  0  0
 49 36  2  0  0  0  0
 50 36  1  0  0  0  0
 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
> <DATABASE_ID>
NP0045461

> <DATABASE_NAME>
NP-MRD

> <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

$$$$

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

View in JSmol

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	Generator

Chemical Formula

C₃₆H₃₈N₄O₁₂

Average Mass

718.7065 Da

Monoisotopic Mass

718.24862 Da

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

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
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

External Links

HMDB ID

HMDB0029798

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001006

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Diisodityrosine (NP0045461)

MOL for NP0045461 (Diisodityrosine)

3D MOL for NP0045461 (Diisodityrosine)

3D SDF for NP0045461 (Diisodityrosine)

3D-SDF for NP0045461 (Diisodityrosine)

PDB for NP0045461 (Diisodityrosine)

3D PDB for NP0045461 (Diisodityrosine)

SMILES for NP0045461 (Diisodityrosine)

INCHI for NP0045461 (Diisodityrosine)

Structure for NP0045461 (Diisodityrosine)

3D Structure for NP0045461 (Diisodityrosine)