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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:23:04 UTC

Update Date

2021-09-26 23:04:00 UTC

HMDB ID

HMDB0251774

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emitefur

Description

Emitefur, also known as bof A2, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Based on a literature review a significant number of articles have been published on Emitefur. This compound has been identified in human blood as reported by (PMID: 31557052 ). Emitefur is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emitefur 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

  Mrv1652309112111232D          

 41 44  0  0  0  0            999 V2000
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    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
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -9.0750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  3  0  0  0  0
  7 41  1  0  0  0  0
M  END

HMDB0251774
     RDKit          3D
Emitefur
 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.9791    1.0215   -3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6522    0.3015    2.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112111232D          

 41 44  0  0  0  0            999 V2000
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 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  3  0  0  0  0
  7 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251774

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

> <INCHI_KEY>
WTSKMKRYHATLLL-UHFFFAOYSA-N

> <FORMULA>
C28H19FN4O8

> <MOLECULAR_WEIGHT>
558.478

> <EXACT_MASS>
558.118691751

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
53.17850666473419

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(benzoyloxy)-3-cyanopyridin-2-yl 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-1-carbonyl]benzoate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.980753754999999

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5626129944297454

> <JCHEM_POLAR_SURFACE_AREA>
156.20000000000002

> <JCHEM_REFRACTIVITY>
139.70439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emitefur

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251774
     RDKit          3D
Emitefur
 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.9791    1.0215   -3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    0.1987   -1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.1699   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   -0.9041   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -0.1715    0.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101    0.7010    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    1.3939    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    2.2753    3.3087 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    1.1731    2.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.8017    3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    0.3015    2.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.1463    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.9102    3.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.8184    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -2.1637    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -3.0559    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.6252    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.2864    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.8005   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.4253   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.6578   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.1831   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.9428   -0.9169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -0.4727   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.2259   -0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.9735   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.8574   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155    1.2435    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    0.3029    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019    0.5792    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077    1.7899    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    2.7196    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    2.4619    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.2508   -2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.4779   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.9612   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.2312   -3.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.4664   -4.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.3937    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -0.3447    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -1.1635    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    1.9217   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242    1.3035   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.4554   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -0.6522   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    0.8828   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016   -1.8951   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745   -1.0433   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3548    0.8385    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -2.4974    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -4.1249    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -3.3310    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -0.6467    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -0.1679    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9167    2.0415    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    3.6956    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    3.2240    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.1216   -3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.2977   -4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.6625    1.1058 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 24 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  3  0
 18 39  2  0
 11 40  1  0
 40 41  2  0
 40  5  1  0
 39 14  1  0
 36 22  1  0
 33 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 39 60  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      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.669 -13.860   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       9.336 -16.170   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002 -18.480   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.334 -16.170   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335 -18.480   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.667 -20.020   0.000  0.00  0.00           N+0
HETATM   41  F   UNK     0      13.337 -16.940   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   41                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   13                                                  
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   25   40                                                       
CONECT   40   39                                                            
CONECT   41    7                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0251774
HETATM    1  C1  UNL     1      -5.979   1.022  -3.142  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.757   0.199  -1.857  1.00  0.00           C  
HETATM    3  O1  UNL     1      -6.989  -0.170  -1.418  1.00  0.00           O  
HETATM    4  C3  UNL     1      -7.096  -0.904  -0.280  1.00  0.00           C  
HETATM    5  N1  UNL     1      -6.542  -0.171   0.842  1.00  0.00           N  
HETATM    6  C4  UNL     1      -7.310   0.701   1.543  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.760   1.394   2.597  1.00  0.00           C  
HETATM    8  F1  UNL     1      -7.517   2.275   3.309  1.00  0.00           F  
HETATM    9  C6  UNL     1      -5.442   1.173   2.901  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.927   1.802   3.863  1.00  0.00           O  
HETATM   11  N2  UNL     1      -4.652   0.301   2.212  1.00  0.00           N  
HETATM   12  C7  UNL     1      -3.292   0.146   2.562  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.835   0.910   3.494  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.434  -0.818   1.918  1.00  0.00           C  
HETATM   15  C9  UNL     1      -2.722  -2.164   2.030  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.886  -3.056   1.398  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.785  -2.625   0.670  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.484  -1.286   0.549  1.00  0.00           C  
HETATM   19  C13 UNL     1       0.670  -0.801  -0.202  1.00  0.00           C  
HETATM   20  O4  UNL     1       0.929   0.425  -0.314  1.00  0.00           O  
HETATM   21  O5  UNL     1       1.568  -1.658  -0.848  1.00  0.00           O  
HETATM   22  C14 UNL     1       2.652  -1.183  -1.550  1.00  0.00           C  
HETATM   23  N3  UNL     1       3.803  -0.943  -0.917  1.00  0.00           N  
HETATM   24  C15 UNL     1       4.901  -0.473  -1.568  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.091  -0.226  -0.904  1.00  0.00           O  
HETATM   26  C16 UNL     1       6.370   0.973  -0.273  1.00  0.00           C  
HETATM   27  O7  UNL     1       5.477   1.857  -0.326  1.00  0.00           O  
HETATM   28  C17 UNL     1       7.616   1.244   0.429  1.00  0.00           C  
HETATM   29  C18 UNL     1       8.626   0.303   0.506  1.00  0.00           C  
HETATM   30  C19 UNL     1       9.802   0.579   1.180  1.00  0.00           C  
HETATM   31  C20 UNL     1      10.008   1.790   1.793  1.00  0.00           C  
HETATM   32  C21 UNL     1       8.988   2.720   1.707  1.00  0.00           C  
HETATM   33  C22 UNL     1       7.813   2.462   1.041  1.00  0.00           C  
HETATM   34  C23 UNL     1       4.786  -0.251  -2.915  1.00  0.00           C  
HETATM   35  C24 UNL     1       3.621  -0.478  -3.644  1.00  0.00           C  
HETATM   36  C25 UNL     1       2.538  -0.961  -2.897  1.00  0.00           C  
HETATM   37  C26 UNL     1       1.294  -1.231  -3.541  1.00  0.00           C  
HETATM   38  N4  UNL     1       0.281  -1.466  -4.085  1.00  0.00           N  
HETATM   39  C27 UNL     1      -1.316  -0.394   1.177  1.00  0.00           C  
HETATM   40  C28 UNL     1      -5.238  -0.345   1.197  1.00  0.00           C  
HETATM   41  O8  UNL     1      -4.603  -1.163   0.499  1.00  0.00           O  
HETATM   42  H1  UNL     1      -6.543   1.922  -2.800  1.00  0.00           H  
HETATM   43  H2  UNL     1      -5.024   1.303  -3.611  1.00  0.00           H  
HETATM   44  H3  UNL     1      -6.647   0.455  -3.799  1.00  0.00           H  
HETATM   45  H4  UNL     1      -5.085  -0.652  -2.105  1.00  0.00           H  
HETATM   46  H5  UNL     1      -5.185   0.883  -1.201  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.602  -1.895  -0.396  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.175  -1.043  -0.045  1.00  0.00           H  
HETATM   49  H8  UNL     1      -8.355   0.838   1.257  1.00  0.00           H  
HETATM   50  H9  UNL     1      -3.588  -2.497   2.614  1.00  0.00           H  
HETATM   51  H10 UNL     1      -2.115  -4.125   1.487  1.00  0.00           H  
HETATM   52  H11 UNL     1      -0.131  -3.331   0.174  1.00  0.00           H  
HETATM   53  H12 UNL     1       8.468  -0.647   0.025  1.00  0.00           H  
HETATM   54  H13 UNL     1      10.594  -0.168   1.236  1.00  0.00           H  
HETATM   55  H14 UNL     1      10.917   2.041   2.330  1.00  0.00           H  
HETATM   56  H15 UNL     1       9.114   3.696   2.182  1.00  0.00           H  
HETATM   57  H16 UNL     1       7.031   3.224   0.997  1.00  0.00           H  
HETATM   58  H17 UNL     1       5.627   0.122  -3.478  1.00  0.00           H  
HETATM   59  H18 UNL     1       3.546  -0.298  -4.707  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.114   0.662   1.106  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4
CONECT    4    5   47   48
CONECT    5    6   40
CONECT    6    7    7   49
CONECT    7    8    9
CONECT    9   10   10   11
CONECT   11   12   40
CONECT   12   13   13   14
CONECT   14   15   15   39
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   39   39
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   23   36
CONECT   23   24
CONECT   24   25   34   34
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   33
CONECT   29   30   53
CONECT   30   31   31   54
CONECT   31   32   55
CONECT   32   33   33   56
CONECT   33   57
CONECT   34   35   58
CONECT   35   36   36   59
CONECT   36   37
CONECT   37   38   38   38
CONECT   39   60
CONECT   40   41   41
END

HMDB0251774
     RDKit          3D
Emitefur
 60 63  0  0  0  0  0  0  0  0999 V2000
   -5.9791    1.0215   -3.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    0.1987   -1.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9889   -0.1699   -1.4176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0962   -0.9041   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -0.1715    0.8423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3101    0.7010    1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7596    1.3939    2.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5166    2.2753    3.3087 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4424    1.1731    2.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9271    1.8017    3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    0.3015    2.2117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    0.1463    2.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    0.9102    3.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4338   -0.8184    1.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -2.1637    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -3.0559    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854   -2.6252    0.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -1.2864    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -0.8005   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9294    0.4253   -0.3136 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681   -1.6578   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6524   -1.1831   -1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.9428   -0.9169 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -0.4727   -1.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -0.2259   -0.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.9735   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769    1.8574   -0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6155    1.2435    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6259    0.3029    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8019    0.5792    1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0077    1.7899    1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    2.7196    1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8132    2.4619    1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7862   -0.2508   -2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210   -0.4779   -3.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.9612   -2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.2312   -3.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   -1.4664   -4.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.3937    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2380   -0.3447    1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6035   -1.1635    0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    1.9217   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242    1.3035   -3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6469    0.4554   -3.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0849   -0.6522   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855    0.8828   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6016   -1.8951   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1745   -1.0433   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3548    0.8385    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -2.4974    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150   -4.1249    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1305   -3.3310    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679   -0.6467    0.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5943   -0.1679    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9167    2.0415    2.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1137    3.6956    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    3.2240    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6270    0.1216   -3.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.2977   -4.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    0.6625    1.1058 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  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 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  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 24 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  3  0
 18 39  2  0
 11 40  1  0
 40 41  2  0
 40  5  1  0
 39 14  1  0
 36 22  1  0
 33 28  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  4 47  1  0
  4 48  1  0
  6 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 39 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3 (3-(6-Benzoyloxy-3-cyano-2-pyridyloxycarbonyl)benzoyl)-1-ethoxymethyl-5-fluorouracil	HMDB
BOF a2	HMDB
BOF-a2	HMDB

Chemical Formula

C₂₈H₁₉FN₄O₈

Average Molecular Weight

558.478

Monoisotopic Molecular Weight

558.118691751

IUPAC Name

6-(benzoyloxy)-3-cyanopyridin-2-yl 3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-1-carbonyl]benzoate

Traditional Name

emitefur

CAS Registry Number

Not Available

SMILES

CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O

InChI Identifier

InChI=1S/C28H19FN4O8/c1-2-39-16-32-15-21(29)25(35)33(28(32)38)24(34)18-9-6-10-19(13-18)27(37)41-23-20(14-30)11-12-22(31-23)40-26(36)17-7-4-3-5-8-17/h3-13,15H,2,16H2,1H3

InChI Key

WTSKMKRYHATLLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
3-pyridinecarbonitrile
Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Dicarboxylic acid or derivatives
Pyrimidine
Pyridine
Hydropyrimidine
Heteroaromatic compound
Vinylogous amide
Carboxylic acid ester
Urea
Lactam
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organopnictogen compound
Organic oxide
Organohalogen compound
Organofluoride
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	3.74	ALOGPS
logP	4.98	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Basic)	-0.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	156.2 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	139.7 m³·mol⁻¹	ChemAxon
Polarizability	53.18 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	215.832	30932474
DeepCCS	[M-H]-	213.502	30932474
DeepCCS	[M-2H]-	246.742	30932474
DeepCCS	[M+Na]+	221.581	30932474
AllCCS	[M+H]+	222.7	32859911
AllCCS	[M+H-H2O]+	221.2	32859911
AllCCS	[M+NH4]+	224.0	32859911
AllCCS	[M+Na]+	224.4	32859911
AllCCS	[M-H]-	210.1	32859911
AllCCS	[M+Na-2H]-	210.4	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emitefur	CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O	4685.1	Standard polar	33892256
Emitefur	CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O	4140.9	Standard non polar	33892256
Emitefur	CCOCN1C=C(F)C(=O)N(C(=O)C2=CC(=CC=C2)C(=O)OC2=C(C=CC(OC(=O)C3=CC=CC=C3)=N2)C#N)C1=O	4221.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 10V, Positive-QTOF	splash10-0a4i-0000090000-fd2c5393a17aeb7ff5cf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 20V, Positive-QTOF	splash10-0mb9-0315090000-6740f109595d8b9e36fc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 40V, Positive-QTOF	splash10-0a4l-3941530000-33af0a05626ff23eaa31	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 10V, Negative-QTOF	splash10-0a4i-0000090000-447484f3c9fd549e55dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 20V, Negative-QTOF	splash10-0a6r-0020490000-5db21fef99c36acf6a11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emitefur 40V, Negative-QTOF	splash10-004s-4932510000-a43804dfa18da299aff8	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

59319

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65910

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 Emitefur (HMDB0251774)

MOL for HMDB0251774 (Emitefur)

3D MOL for HMDB0251774 (Emitefur)

3D SDF for HMDB0251774 (Emitefur)

3D-SDF for HMDB0251774 (Emitefur)

PDB for HMDB0251774 (Emitefur)

3D PDB for HMDB0251774 (Emitefur)

SMILES for HMDB0251774 (Emitefur)

INCHI for HMDB0251774 (Emitefur)

Structure for HMDB0251774 (Emitefur)

3D Structure for HMDB0251774 (Emitefur)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra