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Showing metabocard for 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- (HMDB0246215)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:15:03 UTC
Update Date2021-09-26 22:55:07 UTC
HMDB IDHMDB0246215
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-
DescriptionTegafur, also known as atillon, belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Tegafur is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tegafur. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4(1h,3h)-pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (r)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)- 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

 
  Mrv1652303121904042D          

 14 15  0  0  0  0            999 V2000
   22.3484  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6883  -16.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0284  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2758  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -17.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -18.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -15.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3183  -15.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -14.8502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

HMDB0246215
     RDKit          3D
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6322   -0.6132   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3249   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.2164    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.9783    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.8341    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    0.1679    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    0.3997    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.0095   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.1181   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -0.2019    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.4121    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.0739   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8562   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.7593   -1.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -2.1260    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.4686    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.7254   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.0311   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.6111   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    1.1615   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.0491    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    0.6689    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    1.9892   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  2  1  0
 11  7  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

 
  Mrv1652303121904042D          

 14 15  0  0  0  0            999 V2000
   22.3484  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6883  -16.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1008  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0284  -17.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2758  -18.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -17.2839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1734  -16.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.8714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8746  -18.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -15.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6171  -16.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3183  -15.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9159  -14.8502    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246215

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=CN(C2CCCO2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)

> <INCHI_KEY>
WFWLQNSHRPWKFK-UHFFFAOYSA-N

> <FORMULA>
C8H9FN2O3

> <MOLECULAR_WEIGHT>
200.169

> <EXACT_MASS>
200.059720321

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.424984908438482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.023826538333333702

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078830885976586

> <JCHEM_PKA_STRONGEST_BASIC>
-4.251792191433699

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
44.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tegafur

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

HMDB0246215
     RDKit          3D
2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.6322   -0.6132   -0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.3249   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -1.2164    0.2638 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -0.9783    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -1.8341    1.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245    0.1679    0.0826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    0.3997    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    0.0095   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8915    0.1181   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -0.2019    1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072   -0.4121    1.3021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4879    1.0739   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    0.8562   -0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.7593   -1.3934 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -2.1260    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    1.4686    0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042    0.7254   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3340   -1.0311   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159   -0.6111   -0.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    1.1615   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624   -1.0491    1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7999    0.6689    1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0602    1.9892   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 13  2  1  0
 11  7  1  0
  3 15  1  0
  7 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 10 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

HEADER    PROTEIN                                 12-MAR-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-MAR-19         0                                  
HETATM    1  C   UNK     0      41.717 -32.340   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      40.485 -31.493   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      41.255 -33.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      39.253 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.715 -33.803   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      43.257 -31.493   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      44.566 -32.263   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.257 -29.953   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      45.952 -31.493   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      44.566 -33.803   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      44.643 -29.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.952 -30.030   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      47.261 -29.260   0.000  0.00  0.00           O+0
HETATM   14  F   UNK     0      44.643 -27.720   0.000  0.00  0.00           F+0
CONECT    1    2    3    6                                                  
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    5                                                       
CONECT    5    3    4                                                       
CONECT    6    7    8    1                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6   11                                                       
CONECT    9    7   12                                                       
CONECT   10    7                                                            
CONECT   11    8   12   14                                                  
CONECT   12    9   13   11                                                  
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

COMPND    HMDB0246215
HETATM    1  O1  UNL     1       4.632  -0.613  -0.520  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.417  -0.325  -0.354  1.00  0.00           C  
HETATM    3  N1  UNL     1       2.626  -1.216   0.264  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.296  -0.978   0.482  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.570  -1.834   1.066  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.725   0.168   0.083  1.00  0.00           N  
HETATM    7  C3  UNL     1      -0.649   0.400   0.315  1.00  0.00           C  
HETATM    8  C4  UNL     1      -1.530   0.010  -0.877  1.00  0.00           C  
HETATM    9  C5  UNL     1      -2.892   0.118  -0.223  1.00  0.00           C  
HETATM   10  C6  UNL     1      -2.560  -0.202   1.220  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.207  -0.412   1.302  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.488   1.074  -0.535  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.849   0.856  -0.771  1.00  0.00           C  
HETATM   14  F1  UNL     1       3.639   1.759  -1.393  1.00  0.00           F  
HETATM   15  H1  UNL     1       3.052  -2.126   0.587  1.00  0.00           H  
HETATM   16  H2  UNL     1      -0.909   1.469   0.522  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.404   0.725  -1.715  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.334  -1.031  -1.165  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.616  -0.611  -0.656  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.290   1.161  -0.276  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.162  -1.049   1.609  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.800   0.669   1.896  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.060   1.989  -0.861  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   13
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7   12
CONECT    7    8   11   16
CONECT    8    9   17   18
CONECT    9   10   19   20
CONECT   10   11   21   22
CONECT   12   13   13   23
CONECT   13   14
END
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SMILES for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

FC1=CN(C2CCCO2)C(=O)NC1=O
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INCHI for HMDB0246215 (2,4(1H,3H)-Pyrimidinedione, 5-fluoro-1-(tetrahydro-2-furanyl)-, (R)-)

InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AtillonKegg
1-(2-Tetrahydrofuryl)-5-fluorouracilMeSH
UftoralMeSH
FluorofurMeSH
N1-(2'-Tetrahydrofuryl)-5-fluorouracilMeSH
FutrafulMeSH
Sunfural SMeSH
1-(Tetrahydro-2-furanyl)-5-fluorouracilMeSH
UtefosMeSH
5-Fluoro-1-(tetrahydro-2-furanyl)-2,4-pyrimidinedioneMeSH
FtorafurMeSH
FlorafurMeSH
Chemical FormulaC8H9FN2O3
Average Molecular Weight200.169
Monoisotopic Molecular Weight200.059720321
IUPAC Name5-fluoro-1-(oxolan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional Nametegafur
CAS Registry NumberNot Available
SMILES
FC1=CN(C2CCCO2)C(=O)NC1=O
InChI Identifier
InChI=1S/C8H9FN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)
InChI KeyWFWLQNSHRPWKFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentHalopyrimidines
Alternative Parents
Substituents
  • Halopyrimidine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Hydropyrimidine
  • Tetrahydrofuran
  • Vinylogous amide
  • Heteroaromatic compound
  • Urea
  • Lactam
  • Azacycle
  • Oxacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09256
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5193
KEGG Compound IDC12673
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTegafur
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]