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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:00:56 UTC

Update Date

2021-09-26 22:51:05 UTC

HMDB ID

HMDB0243786

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(3-Carboxypropylcarbamoyl)-5-fluorouracil

Description

1-(3-Carboxypropylcarbamoyl)-5-fluorouracil, also known as CPRFU, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review a small amount of articles have been published on 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(3-carboxypropylcarbamoyl)-5-fluorouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(3-Carboxypropylcarbamoyl)-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

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

HMDB0243786
     RDKit          3D
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.7548   -0.3310   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    0.0515    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.3672   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.9485    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.4772    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.0258   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.4358   -0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.4062   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.6103    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.0631    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.0347    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.8006    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.7752    1.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.4636    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    0.7492    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.3913    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    1.1439   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0992   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.1386   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.2700    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.8264   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.3557    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.3279    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.8502   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.7737   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    1.4384   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.0337    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    2.3727   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 16 28  1  0
M  END

  Mrv1652309102123012D          

 18 18  0  0  0  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   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
   -1.4289   -2.4750    0.0000 O   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
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243786

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCCNC(=O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10FN3O5/c10-5-4-13(9(18)12-7(5)16)8(17)11-3-1-2-6(14)15/h4H,1-3H2,(H,11,17)(H,14,15)(H,12,16,18)

> <INCHI_KEY>
SRZFBVWHAXOYNE-UHFFFAOYSA-N

> <FORMULA>
C9H10FN3O5

> <MOLECULAR_WEIGHT>
259.193

> <EXACT_MASS>
259.060448597

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
22.41269609767854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carbonyl)amino]butanoic acid

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-0.7734520026666667

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.8822439638590724

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114130914457269

> <JCHEM_PKA_STRONGEST_BASIC>
-8.346337105476124

> <JCHEM_POLAR_SURFACE_AREA>
115.81000000000002

> <JCHEM_REFRACTIVITY>
54.85050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-fluoro-2,4-dioxo-3H-pyrimidine-1-carbonylamino)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243786
     RDKit          3D
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.7548   -0.3310   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    0.0515    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.3672   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.9485    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.4772    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.0258   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.4358   -0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.4062   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.6103    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.0631    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.0347    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.8006    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.7752    1.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.4636    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    0.7492    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.3913    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    1.1439   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0992   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.1386   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.2700    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.8264   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.3557    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.3279    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.8502   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.7737   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    1.4384   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.0337    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    2.3727   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 16 28  1  0
M  END

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  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   18  F   UNK     0      -0.000  -6.160   0.000  0.00  0.00           F+0
CONECT    1    2    8                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    1    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    2                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0243786
HETATM    1  O1  UNL     1       5.755  -0.331  -0.155  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.562   0.051   0.017  1.00  0.00           C  
HETATM    3  O2  UNL     1       4.287   1.367  -0.280  1.00  0.00           O  
HETATM    4  C2  UNL     1       3.614  -0.949   0.512  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.197  -0.477   0.650  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.598  -0.026  -0.646  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.227   0.436  -0.493  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.800  -0.406  -0.044  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.464  -1.610   0.219  1.00  0.00           O  
HETATM   10  N2  UNL     1      -2.173  -0.063   0.150  1.00  0.00           N  
HETATM   11  C6  UNL     1      -3.019  -1.035   0.597  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.341  -0.801   0.810  1.00  0.00           C  
HETATM   13  F1  UNL     1      -5.182  -1.775   1.257  1.00  0.00           F  
HETATM   14  C8  UNL     1      -4.858   0.464   0.570  1.00  0.00           C  
HETATM   15  O4  UNL     1      -6.064   0.749   0.745  1.00  0.00           O  
HETATM   16  N3  UNL     1      -3.993   1.391   0.131  1.00  0.00           N  
HETATM   17  C9  UNL     1      -2.688   1.144  -0.075  1.00  0.00           C  
HETATM   18  O5  UNL     1      -1.960   2.099  -0.493  1.00  0.00           O  
HETATM   19  H1  UNL     1       4.921   2.139  -0.109  1.00  0.00           H  
HETATM   20  H2  UNL     1       3.968  -1.270   1.523  1.00  0.00           H  
HETATM   21  H3  UNL     1       3.670  -1.826  -0.196  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.212   0.356   1.398  1.00  0.00           H  
HETATM   23  H5  UNL     1       1.610  -1.328   1.041  1.00  0.00           H  
HETATM   24  H6  UNL     1       1.614  -0.850  -1.414  1.00  0.00           H  
HETATM   25  H7  UNL     1       2.205   0.774  -1.091  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.086   1.438  -0.746  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.633  -2.034   0.792  1.00  0.00           H  
HETATM   28  H10 UNL     1      -4.350   2.373  -0.065  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26
CONECT    8    9    9   10
CONECT   10   11   17
CONECT   11   12   12   27
CONECT   12   13   14
CONECT   14   15   15   16
CONECT   16   17   28
CONECT   17   18   18
END

HMDB0243786
     RDKit          3D
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil
 28 28  0  0  0  0  0  0  0  0999 V2000
    5.7548   -0.3310   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618    0.0515    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    1.3672   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -0.9485    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -0.4772    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -0.0258   -0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    0.4358   -0.4932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.4062   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -1.6103    0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728   -0.0631    0.1499 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.0347    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -0.8006    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1824   -1.7752    1.2572 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.4636    0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643    0.7492    0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933    1.3913    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6881    1.1439   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9604    2.0992   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.1386   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.2700    1.5231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.8264   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    0.3557    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.3279    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.8502   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2055    0.7737   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    1.4384   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6332   -2.0337    0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3505    2.3727   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 10  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 16 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
CPRFU	HMDB

Chemical Formula

C₉H₁₀FN₃O₅

Average Molecular Weight

259.193

Monoisotopic Molecular Weight

259.060448597

IUPAC Name

4-[(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-carbonyl)amino]butanoic acid

Traditional Name

4-(5-fluoro-2,4-dioxo-3H-pyrimidine-1-carbonylamino)butanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCNC(=O)N1C=C(F)C(=O)NC1=O

InChI Identifier

InChI=1S/C9H10FN3O5/c10-5-4-13(9(18)12-7(5)16)8(17)11-3-1-2-6(14)15/h4H,1-3H2,(H,11,17)(H,14,15)(H,12,16,18)

InChI Key

SRZFBVWHAXOYNE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Halopyrimidine
Pyrimidone
Aryl fluoride
Aryl halide
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Lactam
Carbonic acid derivative
Urea
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
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	-0.05	ALOGPS
logP	-0.77	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-8.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	115.81 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	54.85 m³·mol⁻¹	ChemAxon
Polarizability	22.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	152.675	30932474
DeepCCS	[M-H]-	150.317	30932474
DeepCCS	[M-2H]-	183.688	30932474
DeepCCS	[M+Na]+	158.768	30932474
AllCCS	[M+H]+	153.5	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	156.7	32859911
AllCCS	[M+Na]+	157.6	32859911
AllCCS	[M-H]-	154.5	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	154.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil	OC(=O)CCCNC(=O)N1C=C(F)C(=O)NC1=O	3250.6	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil	OC(=O)CCCNC(=O)N1C=C(F)C(=O)NC1=O	1671.3	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil	OC(=O)CCCNC(=O)N1C=C(F)C(=O)NC1=O	2463.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C	2300.8	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C	2213.9	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C	2910.8	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	2352.9	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	2207.1	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	2901.5	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	2349.4	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	2270.1	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TMS,isomer #3	C[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O	3007.1	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2355.8	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2345.2	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C)C1=O)[Si](C)(C)C	2653.2	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2791.6	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	2636.5	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)[NH]C1=O)[Si](C)(C)C(C)(C)C	3031.2	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2783.0	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2662.4	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCNC(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2993.2	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2802.5	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	2634.4	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCCC(=O)O)C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O	3079.5	Standard polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2996.2	Semi standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2935.3	Standard non polar	33892256
1-(3-Carboxypropylcarbamoyl)-5-fluorouracil,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCN(C(=O)N1C=C(F)C(=O)N([Si](C)(C)C(C)(C)C)C1=O)[Si](C)(C)C(C)(C)C	2941.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (Non-derivatized) - 70eV, Positive	splash10-053r-3930000000-783ce36766cf41ace904	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	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 - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 10V, Positive-QTOF	splash10-03di-0190000000-6b3f3f05bf4440245f35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 20V, Positive-QTOF	splash10-06su-4940000000-a547eb7ea8a8cb918d6a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 40V, Positive-QTOF	splash10-0a59-4900000000-f62226f8c4a3e49db3c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 10V, Negative-QTOF	splash10-05fr-0960000000-a1d66d074aaeebd39d4e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 20V, Negative-QTOF	splash10-05dl-2910000000-25d1586a51d5504364b4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil 40V, Negative-QTOF	splash10-0006-9300000000-cb47657bbe3bcf70cd05	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

114797

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129656

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 1-(3-Carboxypropylcarbamoyl)-5-fluorouracil (HMDB0243786)

MOL for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

3D MOL for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

3D SDF for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

3D-SDF for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

PDB for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

3D PDB for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

SMILES for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

INCHI for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

Structure for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

3D Structure for HMDB0243786 (1-(3-Carboxypropylcarbamoyl)-5-fluorouracil)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra