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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:32 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252993

Secondary Accession Numbers

None

Metabolite Identification

Common Name

L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-

Description

L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). L-tyrosine, n-(2-(methoxycarbonyl)phenyl)-o-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112113092D          

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 36 37  1  0  0  0  0
M  END

HMDB0252993
     RDKit          3D
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)...
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112113092D          

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 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252993

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C1=CC=CC=C1NC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)

> <INCHI_KEY>
KEGOAFNIGUBYHZ-UHFFFAOYSA-N

> <FORMULA>
C29H28N2O6

> <MOLECULAR_WEIGHT>
500.551

> <EXACT_MASS>
500.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.457934640560964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(methoxycarbonyl)phenyl]amino}-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
5.32

> <JCHEM_LOGP>
5.854084261000001

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.704283467114784

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.720411724939098

> <JCHEM_PKA_STRONGEST_BASIC>
0.9323549365686641

> <JCHEM_POLAR_SURFACE_AREA>
110.89

> <JCHEM_REFRACTIVITY>
149.6883

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(methoxycarbonyl)phenyl]amino}-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252993
     RDKit          3D
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.5334   -1.4942   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -0.5776   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9070    0.7557   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836    1.1831   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    1.6633   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    3.0126   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430    3.9659   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663    3.6334    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    2.3255    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.3574    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    0.0186    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -0.3689    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    0.0438   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.3058    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.4625   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.7471    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.8518    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.0474    1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.1853    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.2704    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -1.1419    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.1335    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.0740    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    0.5120   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    1.8109   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    2.2427   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330    1.4021   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    0.1022   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -0.3307   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.8295    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.1435    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.6857    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.3198    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5883    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -1.8217    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -2.5765    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -2.4085    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0616   -0.9826   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793   -2.3123   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2647   -1.8708   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408    3.3331   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368    5.0210   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    4.3974    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    2.0728    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.7488   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.1407    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    1.1174   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.4615   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.1700   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -2.6439   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.3286   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -3.0775    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -3.2357    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -2.2791    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    2.4970   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    3.2795   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    1.7563   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -0.5699   -3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -1.3457   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.2216    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -0.1215    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    1.3880    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.0291    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.5129    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -3.3823    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 17 33  1  0
 33 34  2  0
 12 35  1  0
 35 36  2  0
 35 37  1  0
 10  5  1  0
 34 14  1  0
 31 21  2  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.423 -12.455   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.898 -13.920   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -7.438 -13.920   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.914 -12.455   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.344 -15.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.717 -16.573   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.622 -17.818   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.154 -17.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.780 -16.251   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.875 -15.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.958 -11.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.813 -13.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.349 -12.534   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.204 -13.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.260 -13.088   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.405 -14.119   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.085 -15.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.620 -16.101   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.525 -15.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.229 -16.656   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.694 -16.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.014 -14.673   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.478 -14.198   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.869 -13.643   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.838 -17.210   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.303 -16.734   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.623 -15.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.087 -14.752   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.232 -15.783   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.912 -17.289   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.447 -17.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.127 -19.271   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.662 -19.747   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.271 -20.302   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.736 -19.826   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0252993
HETATM    1  C1  UNL     1      -8.533  -1.494  -2.088  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.689  -0.578  -1.427  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.907   0.756  -1.298  1.00  0.00           C  
HETATM    4  O2  UNL     1      -8.984   1.183  -1.836  1.00  0.00           O  
HETATM    5  C3  UNL     1      -7.018   1.663  -0.614  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.418   3.013  -0.631  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.643   3.966  -0.038  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.466   3.633   0.583  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.083   2.325   0.598  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.847   1.357   0.008  1.00  0.00           C  
HETATM   11  N1  UNL     1      -5.418   0.019   0.099  1.00  0.00           N  
HETATM   12  C9  UNL     1      -4.084  -0.369   0.574  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.028   0.044  -0.394  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.652  -0.306   0.014  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.019  -1.463  -0.374  1.00  0.00           C  
HETATM   16  C13 UNL     1       0.274  -1.747   0.039  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.928  -0.852   0.853  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.210  -1.047   1.313  1.00  0.00           O  
HETATM   19  C15 UNL     1       2.930  -2.185   0.971  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.305  -2.270   1.538  1.00  0.00           C  
HETATM   21  C17 UNL     1       5.170  -1.142   1.120  1.00  0.00           C  
HETATM   22  N2  UNL     1       6.132  -1.133   0.165  1.00  0.00           N  
HETATM   23  C18 UNL     1       6.699   0.074   0.061  1.00  0.00           C  
HETATM   24  C19 UNL     1       7.769   0.512  -0.835  1.00  0.00           C  
HETATM   25  C20 UNL     1       8.222   1.811  -0.785  1.00  0.00           C  
HETATM   26  C21 UNL     1       9.240   2.243  -1.632  1.00  0.00           C  
HETATM   27  C22 UNL     1       9.833   1.402  -2.548  1.00  0.00           C  
HETATM   28  C23 UNL     1       9.374   0.102  -2.594  1.00  0.00           C  
HETATM   29  C24 UNL     1       8.358  -0.331  -1.749  1.00  0.00           C  
HETATM   30  O4  UNL     1       6.090   0.830   0.955  1.00  0.00           O  
HETATM   31  C25 UNL     1       5.171   0.143   1.608  1.00  0.00           C  
HETATM   32  C26 UNL     1       4.288   0.686   2.695  1.00  0.00           C  
HETATM   33  C27 UNL     1       0.298   0.320   1.251  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.985   0.588   0.833  1.00  0.00           C  
HETATM   35  C29 UNL     1      -4.037  -1.822   0.832  1.00  0.00           C  
HETATM   36  O5  UNL     1      -5.036  -2.576   0.604  1.00  0.00           O  
HETATM   37  O6  UNL     1      -2.896  -2.409   1.336  1.00  0.00           O  
HETATM   38  H1  UNL     1      -9.062  -0.983  -2.904  1.00  0.00           H  
HETATM   39  H2  UNL     1      -7.879  -2.312  -2.480  1.00  0.00           H  
HETATM   40  H3  UNL     1      -9.265  -1.871  -1.372  1.00  0.00           H  
HETATM   41  H4  UNL     1      -8.341   3.333  -1.109  1.00  0.00           H  
HETATM   42  H5  UNL     1      -6.937   5.021  -0.042  1.00  0.00           H  
HETATM   43  H6  UNL     1      -4.838   4.397   1.062  1.00  0.00           H  
HETATM   44  H7  UNL     1      -4.135   2.073   1.117  1.00  0.00           H  
HETATM   45  H8  UNL     1      -6.067  -0.749  -0.164  1.00  0.00           H  
HETATM   46  H9  UNL     1      -3.922   0.141   1.539  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.019   1.117  -0.665  1.00  0.00           H  
HETATM   48  H11 UNL     1      -3.272  -0.462  -1.389  1.00  0.00           H  
HETATM   49  H12 UNL     1      -1.526  -2.170  -1.016  1.00  0.00           H  
HETATM   50  H13 UNL     1       0.799  -2.644  -0.247  1.00  0.00           H  
HETATM   51  H14 UNL     1       3.006  -2.329  -0.148  1.00  0.00           H  
HETATM   52  H15 UNL     1       2.332  -3.077   1.310  1.00  0.00           H  
HETATM   53  H16 UNL     1       4.792  -3.236   1.273  1.00  0.00           H  
HETATM   54  H17 UNL     1       4.246  -2.279   2.660  1.00  0.00           H  
HETATM   55  H18 UNL     1       7.772   2.497  -0.071  1.00  0.00           H  
HETATM   56  H19 UNL     1       9.585   3.279  -1.574  1.00  0.00           H  
HETATM   57  H20 UNL     1      10.630   1.756  -3.206  1.00  0.00           H  
HETATM   58  H21 UNL     1       9.837  -0.570  -3.314  1.00  0.00           H  
HETATM   59  H22 UNL     1       8.023  -1.346  -1.808  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.465   1.222   2.181  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.858  -0.121   3.286  1.00  0.00           H  
HETATM   62  H25 UNL     1       4.899   1.388   3.319  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.803   1.029   1.890  1.00  0.00           H  
HETATM   64  H27 UNL     1      -1.473   1.513   1.152  1.00  0.00           H  
HETATM   65  H28 UNL     1      -2.861  -3.382   1.510  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   41
CONECT    7    8    8   42
CONECT    8    9   43
CONECT    9   10   10   44
CONECT   10   11
CONECT   11   12   45
CONECT   12   13   35   46
CONECT   13   14   47   48
CONECT   14   15   15   34
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   33
CONECT   18   19
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   31   31
CONECT   22   23   23
CONECT   23   24   30
CONECT   24   25   25   29
CONECT   25   26   55
CONECT   26   27   27   56
CONECT   27   28   57
CONECT   28   29   29   58
CONECT   29   59
CONECT   30   31
CONECT   31   32
CONECT   32   60   61   62
CONECT   33   34   34   63
CONECT   34   64
CONECT   35   36   36   37
CONECT   37   65
END

HMDB0252993
     RDKit          3D
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -8.5334   -1.4942   -2.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -0.5776   -1.4274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9070    0.7557   -1.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9836    1.1831   -1.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0175    1.6633   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4180    3.0126   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6430    3.9659   -0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4663    3.6334    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    2.3255    0.5979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.3574    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176    0.0186    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839   -0.3689    0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0276    0.0438   -0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.3058    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.4625   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739   -1.7471    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.8518    0.8530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.0474    1.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.1853    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -2.2704    1.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1696   -1.1419    1.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.1335    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.0740    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689    0.5120   -0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2222    1.8109   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2399    2.2427   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8330    1.4021   -2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3744    0.1022   -2.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3581   -0.3307   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0900    0.8295    0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710    0.1435    1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878    0.6857    2.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    0.3198    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5883    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -1.8217    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -2.5765    0.6042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -2.4085    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0616   -0.9826   -2.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8793   -2.3123   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2647   -1.8708   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3408    3.3331   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9368    5.0210   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    4.3974    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    2.0728    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0672   -0.7488   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9222    0.1407    1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    1.1174   -0.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724   -0.4615   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.1700   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7993   -2.6439   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.3286   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -3.0775    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -3.2357    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -2.2791    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7719    2.4970   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5849    3.2795   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    1.7563   -3.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8365   -0.5699   -3.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0232   -1.3457   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.2216    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585   -0.1215    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    1.3880    3.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    1.0291    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.5129    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606   -3.3823    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 23 30  1  0
 30 31  1  0
 31 32  1  0
 17 33  1  0
 33 34  2  0
 12 35  1  0
 35 36  2  0
 35 37  1  0
 10  5  1  0
 34 14  1  0
 31 21  2  0
 29 24  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 11 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 25 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 32 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  0
 34 64  1  0
 37 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₂₈N₂O₆

Average Molecular Weight

500.551

Monoisotopic Molecular Weight

500.19473663

IUPAC Name

2-{[2-(methoxycarbonyl)phenyl]amino}-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

Traditional Name

2-{[2-(methoxycarbonyl)phenyl]amino}-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propanoic acid

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=CC=C1NC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)

InChI Key

KEGOAFNIGUBYHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Phenyl-1,3-oxazole
Alpha-amino acid
Aminobenzoic acid or derivatives
Amphetamine or derivatives
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
2,4,5-trisubstituted 1,3-oxazole
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Phenol ether
Alkyl aryl ether
Aralkylamine
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Benzenoid
Methyl ester
Vinylogous amide
Oxazole
Heteroaromatic compound
Azole
Amino acid
Carboxylic acid ester
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Ether
Organic oxygen compound
Organonitrogen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.32	ALOGPS
logP	5.85	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.72	ChemAxon
pKa (Strongest Basic)	0.93	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.89 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	149.69 m³·mol⁻¹	ChemAxon
Polarizability	54.46 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
DeepCCS	[M+H]+	213.717	30932474
DeepCCS	[M-H]-	211.359	30932474
DeepCCS	[M-2H]-	244.244	30932474
DeepCCS	[M+Na]+	220.0	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-	COC(=O)C1=CC=CC=C1NC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	5317.5	Standard polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-	COC(=O)C1=CC=CC=C1NC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	4101.5	Standard non polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-	COC(=O)C1=CC=CC=C1NC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)C(O)=O	4094.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4083.7	Semi standard non polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3740.0	Standard non polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C)[Si](C)(C)C	4982.7	Standard polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4446.2	Semi standard non polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4109.6	Standard non polar	33892256
L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-,2TBDMS,isomer #1	COC(=O)C1=CC=CC=C1N(C(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5042.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 10V, Positive-QTOF	splash10-0gb9-0100910000-f50c2b509294d6e26a0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 20V, Positive-QTOF	splash10-0umi-0607900000-28d0940c16b4307f64b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 40V, Positive-QTOF	splash10-000l-2924200000-080d61bda9d74e7ebeda	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 10V, Negative-QTOF	splash10-0002-0401900000-5fe2a937c980333c9857	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 20V, Negative-QTOF	splash10-0092-0003900000-14b1439f5fd00199ab09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- 40V, Negative-QTOF	splash10-0fvj-4980100000-aeafeba3471de285e552	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21375427

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44364683

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)- (HMDB0252993)

MOL for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

3D MOL for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

3D SDF for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

3D-SDF for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

PDB for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

3D PDB for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

SMILES for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

INCHI for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

Structure for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

3D Structure for HMDB0252993 (L-Tyrosine, N-(2-(methoxycarbonyl)phenyl)-O-(2-(5-methyl-2-phenyl-4-oxazolyl)ethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra