Showing metabocard for Iodotyrosine (MMDBc0031974)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:10 UTC
Update Date2024-10-13 10:37:43 UTC
Metabolite IDMMDBc0031974
Metabolite Identification
Common NameIodotyrosine
DescriptionNULL
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923b4a34c0>


  Mrv1652303182019222D          

 14 14  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f923b4a34c0>

HMDB0000021
     RDKit          3D
Iodotyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2891   -0.8573    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.4810    0.5286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0624   -0.6991   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.3550   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.2876    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.9718    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.2823   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.6221    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2248   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    3.1559   -0.9691 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.8991   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.9385    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.4734    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    1.6864    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.7876    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6671   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -1.1391    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.0984   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -1.7635   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.2764    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.7117    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.0629    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.6872   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    2.1887    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f923b4a34c0>


  Mrv1652303182019222D          

 14 14  0  0  1  0            999 V2000
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 I   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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  4 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031974

> <DATABASE_NAME>
MIME

> <SMILES>
N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <INCHI_KEY>
UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <FORMULA>
C9H10INO3

> <MOLECULAR_WEIGHT>
307.0851

> <EXACT_MASS>
306.970536611

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
23.544080579143227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-0.559798647037047

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.335155330087229

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9928460641360015

> <JCHEM_PKA_STRONGEST_BASIC>
9.49549159056975

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
60.4597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodotyrosine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007f923b4a34c0>

HMDB0000021
     RDKit          3D
Iodotyrosine
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.2891   -0.8573    0.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.4810    0.5286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0624   -0.6991   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.3550   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -1.2876    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.9718    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    0.2823   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    0.6221    0.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922    1.2248   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    3.1559   -0.9691 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.8991   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9607    0.9385    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8960    1.4734    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    1.6864    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.7876    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.6671   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6456   -1.1391    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -0.0984   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1897   -1.7635   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832   -2.2764    0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738   -1.7117    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -0.0629    0.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.6872   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3740    2.1887    0.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
  2 12  1  0
 12 13  2  0
 12 14  1  0
 11  4  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  8 22  1  0
 11 23  1  0
 14 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f923b4a34c0>

HEADER    PROTEIN                                 18-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAR-20         0                                  
HETATM    1  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  I   UNK     0       1.334   3.850   0.000  0.00  0.00           I+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    4                                                       
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for #<Metabolite:0x00007f923b4a34c0>

COMPND    HMDB0000021
HETATM    1  N1  UNL     1      -3.289  -0.857   0.157  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.939  -0.481   0.529  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.062  -0.699  -0.668  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.361  -0.355  -0.450  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.246  -1.288   0.039  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.585  -0.972   0.240  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.061   0.282  -0.044  1.00  0.00           C  
HETATM    8  O1  UNL     1       4.397   0.622   0.149  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.192   1.225  -0.532  1.00  0.00           C  
HETATM   10  I1  UNL     1       2.928   3.156  -0.969  1.00  0.00           I  
HETATM   11  C8  UNL     1       0.863   0.899  -0.728  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.961   0.939   0.948  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.896   1.473   1.357  1.00  0.00           O  
HETATM   14  O3  UNL     1      -3.136   1.686   0.896  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.570  -1.788   0.509  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.514  -0.667  -0.820  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.646  -1.139   1.373  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.502  -0.098  -1.505  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.190  -1.763  -0.977  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.883  -2.276   0.266  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.274  -1.712   0.625  1.00  0.00           H  
HETATM   22  H8  UNL     1       5.053  -0.063   0.509  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.235   1.687  -1.118  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.374   2.189   0.053  1.00  0.00           H  
CONECT    1    2   15   16
CONECT    2    3   12   17
CONECT    3    4   18   19
CONECT    4    5    5   11
CONECT    5    6   20
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   11   11
CONECT   11   23
CONECT   12   13   13   14
CONECT   14   24
END
Download

SMILES for #<Metabolite:0x00007f923b4a34c0>

N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O
Download

INCHI for #<Metabolite:0x00007f923b4a34c0>

InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
Download
Synonyms
ValueSource
(2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoic acidChEBI
3-IODO-tyrosineChEBI
MITChEBI
(2S)-2-Amino-3-(4-hydroxy-3-iodophenyl)propanoateGenerator
3-Iodo-4-hydroxyphenylalanineHMDB
3-Iodo-L-tyrosineHMDB
3-IodotyrosineHMDB
3-Monoiodo-L-tyrosineHMDB
4-Hydroxy-3-iodophenylalanineHMDB
IYRHMDB
L-Tyrosine-3-iodoHMDB
MonoiodotyrosineHMDB
Molecular FormulaC9H10INO3
Average Mass307.0851
Monoisotopic Mass306.970536611
IUPAC Name(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
Traditional Nameiodotyrosine
CAS Registry NumberNot Available
SMILES
N[C@@H](CC1=CC=C(O)C(I)=C1)C(O)=O
InChI Identifier
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChI KeyUQTZMGFTRHFAAM-ZETCQYMHSA-N