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Showing metabocard for 1-Ethoxymethyl-5-fluorouracil (HMDB0243872)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:05:37 UTC
Update Date2021-09-26 22:51:12 UTC
HMDB IDHMDB0243872
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Ethoxymethyl-5-fluorouracil
Description1-Ethoxymethyl-5-fluorouracil, also known as em-fu, 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. Based on a literature review very few articles have been published on 1-Ethoxymethyl-5-fluorouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-ethoxymethyl-5-fluorouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Ethoxymethyl-5-fluorouracil 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)


  Mrv1652309102123052D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

HMDB0243872
     RDKit          3D
1-Ethoxymethyl-5-fluorouracil
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.5971    1.1446    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.1724   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.3631   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.5743   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.4112   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.0495    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.9079    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -1.5487    2.2789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.0730    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    0.1084    0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    0.5699   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    0.3980   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.0001   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.9531   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.9398    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    2.1851   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.8600   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    0.1777   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.5792   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.5161   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.7009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.2084   -1.1548 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  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)


  Mrv1652309102123052D          

 13 13  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243872

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOCN1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H9FN2O3/c1-2-13-4-10-3-5(8)6(11)9-7(10)12/h3H,2,4H2,1H3,(H,9,11,12)

> <INCHI_KEY>
OUAPULXYUWUOHW-UHFFFAOYSA-N

> <FORMULA>
C7H9FN2O3

> <MOLECULAR_WEIGHT>
188.158

> <EXACT_MASS>
188.059720321

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.602645307382375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.012238635666666275

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.084834483589194

> <JCHEM_PKA_STRONGEST_BASIC>
-4.230092956742941

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
41.67049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(ethoxymethyl)-5-fluoro-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

HMDB0243872
     RDKit          3D
1-Ethoxymethyl-5-fluorouracil
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.5971    1.1446    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    0.1724   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.3631   -0.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.5743   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -0.4112   -0.2791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876   -1.0495    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6907   -0.9079    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -1.5487    2.2789 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -0.0730    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375    0.1084    0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9995    0.5699   -0.5896 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7156    0.3980   -0.9529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    1.0001   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092    0.9531   -0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.9398    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    2.1851   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.8600   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7279    0.1777   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.5792   -0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -0.5161   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -1.7009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892    1.2084   -1.1548 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  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
 11 22  1  0
M  END
Download

PDB for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   13  F   UNK     0       4.001  -0.770   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   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5   12                                                  
CONECT   12   11                                                            
CONECT   13    7                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

COMPND    HMDB0243872
HETATM    1  C1  UNL     1       3.597   1.145   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.635   0.172  -0.506  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.329   0.363  -0.081  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.499  -0.574  -0.695  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.875  -0.411  -0.279  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.388  -1.049   0.791  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.691  -0.908   1.203  1.00  0.00           C  
HETATM    8  F1  UNL     1      -3.210  -1.549   2.279  1.00  0.00           F  
HETATM    9  C6  UNL     1      -3.523  -0.073   0.492  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.738   0.108   0.811  1.00  0.00           O  
HETATM   11  N2  UNL     1      -3.000   0.570  -0.590  1.00  0.00           N  
HETATM   12  C7  UNL     1      -1.716   0.398  -0.953  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.233   1.000  -1.962  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.609   0.953  -0.278  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.616   0.940   1.213  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.277   2.185  -0.099  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.926  -0.860  -0.170  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.728   0.178  -1.614  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.898  -1.579  -0.393  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.594  -0.516  -1.811  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.746  -1.701   1.349  1.00  0.00           H  
HETATM   22  H9  UNL     1      -3.589   1.208  -1.155  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4
CONECT    4    5   19   20
CONECT    5    6   12
CONECT    6    7    7   21
CONECT    7    8    9
CONECT    9   10   10   11
CONECT   11   12   22
CONECT   12   13   13
END
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SMILES for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

CCOCN1C=C(F)C(=O)NC1=O
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INCHI for HMDB0243872 (1-Ethoxymethyl-5-fluorouracil)

InChI=1S/C7H9FN2O3/c1-2-13-4-10-3-5(8)6(11)9-7(10)12/h3H,2,4H2,1H3,(H,9,11,12)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
EM-fuHMDB
Chemical FormulaC7H9FN2O3
Average Molecular Weight188.158
Monoisotopic Molecular Weight188.059720321
IUPAC Name1-(ethoxymethyl)-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
Traditional Name1-(ethoxymethyl)-5-fluoro-3H-pyrimidine-2,4-dione
CAS Registry NumberNot Available
SMILES
CCOCN1C=C(F)C(=O)NC1=O
InChI Identifier
InChI=1S/C7H9FN2O3/c1-2-13-4-10-3-5(8)6(11)9-7(10)12/h3H,2,4H2,1H3,(H,9,11,12)
InChI KeyOUAPULXYUWUOHW-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
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Urea
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP-0.05ALOGPS
logP-0.012ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)8.08ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area58.64 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.67 m³·mol⁻¹ChemAxon
Polarizability16.6 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+132.75430932474
DeepCCS[M-H]-128.91930932474
DeepCCS[M-2H]-166.14830932474
DeepCCS[M+Na]+141.68830932474
AllCCS[M+H]+139.632859911
AllCCS[M+H-H2O]+135.432859911
AllCCS[M+NH4]+143.432859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-138.532859911
AllCCS[M+Na-2H]-139.432859911
AllCCS[M+HCOO]-140.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Ethoxymethyl-5-fluorouracilCCOCN1C=C(F)C(=O)NC1=O2197.8Standard polar33892256
1-Ethoxymethyl-5-fluorouracilCCOCN1C=C(F)C(=O)NC1=O1407.0Standard non polar33892256
1-Ethoxymethyl-5-fluorouracilCCOCN1C=C(F)C(=O)NC1=O1649.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Ethoxymethyl-5-fluorouracil,1TMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C)C1=O1647.0Semi standard non polar33892256
1-Ethoxymethyl-5-fluorouracil,1TMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C)C1=O1446.6Standard non polar33892256
1-Ethoxymethyl-5-fluorouracil,1TMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C)C1=O1958.6Standard polar33892256
1-Ethoxymethyl-5-fluorouracil,1TBDMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O1825.2Semi standard non polar33892256
1-Ethoxymethyl-5-fluorouracil,1TBDMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O1638.3Standard non polar33892256
1-Ethoxymethyl-5-fluorouracil,1TBDMS,isomer #1CCOCN1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O2068.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethoxymethyl-5-fluorouracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-5900000000-3ca8b5ac696ca6c1232d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Ethoxymethyl-5-fluorouracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 10V, Positive-QTOFsplash10-0016-0900000000-0487da74520f14384dc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 20V, Positive-QTOFsplash10-0006-0900000000-32db54256b234ca7d6f62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 40V, Positive-QTOFsplash10-0fkc-9700000000-36ea38be8cd2ede3f1d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 10V, Negative-QTOFsplash10-0006-0900000000-913f5231d6b1825ea0572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 20V, Negative-QTOFsplash10-0006-6900000000-f0c06e9232ac7f6e81132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Ethoxymethyl-5-fluorouracil 40V, Negative-QTOFsplash10-0006-9100000000-d65e0e8b43af27c8a5c82021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110772
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124352
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 ]