MiMeDB: Showing metabocard for dUMP (MMDBc0029645)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:35:54 UTC

Update Date

2022-08-31 14:16:23 UTC

Metabolite ID

MMDBc0029645

Metabolite Identification

Common Name

dUMP

Description

dUMP is formed by the reduction of ribonucleotides to deoxyribonucleotides by ribonucleoside diphosphate reductase [EC 1.17.4.1]. dUMP by the action of by thymidylate synthetase [EC 2.1.1.45] produces dTMP (5,10-Methylene-5,6,7,8-tetrahydrofolate is a cofactor for the reaction). The nuclear form of uracil-DNA glycosylase (UNG2), that its major role is to remove misincorporated dUMP residues (cells deficient in removal of misincorporated dUMP accumulate uracil residues). (PMID 11554311 )

Structure

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

HMDB0001409
     RDKit          3D
dUMP
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8531   -0.1741   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.0248   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.9915   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    1.2303    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.5284   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8390    0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177    0.2753    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.5240    1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197   -0.4703    2.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2127    0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3531   -0.5349    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.1119   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.6331   -1.5907 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9835   -1.9654   -2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.4070   -2.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.8215   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.2674   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.4042   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.0562   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -0.6594   -1.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.5581   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.0056    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.9489    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.1505    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.3503    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.5525    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.3643    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.2203    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.4669    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.5827   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.1068   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0706    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -1.3893   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  8 26  1  6
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
M  END


  Mrv1652309042000222D          

 20 21  0  0  1  0            999 V2000
    1.3191    0.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285    0.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9379   -0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4911    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141    0.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    0.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -1.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    1.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    0.0307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5369   -0.7563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8935    0.8316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0284   -1.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524   -0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.2889    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9809    0.5359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  1  0  0  0
 11 14  1  6  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0029645

> <DATABASE_NAME>
MIME

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
JSRLJPSBLDHEIO-SHYZEUOFSA-N

> <FORMULA>
C9H13N2O8P

> <MOLECULAR_WEIGHT>
308.1819

> <EXACT_MASS>
308.040951914

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.855873865751356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.42

> <JCHEM_LOGP>
-1.6381701099999995

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258419473521287

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.232757608087275

> <JCHEM_PKA_STRONGEST_BASIC>
-3.240343942911336

> <JCHEM_POLAR_SURFACE_AREA>
145.63

> <JCHEM_REFRACTIVITY>
61.927800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyuridylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001409
     RDKit          3D
dUMP
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8531   -0.1741   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.0248   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.9915   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    1.2303    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.5284   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8390    0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177    0.2753    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.5240    1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197   -0.4703    2.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2127    0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3531   -0.5349    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.1119   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.6331   -1.5907 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9835   -1.9654   -2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.4070   -2.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.8215   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.2674   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.4042   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.0562   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -0.6594   -1.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.5581   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.0056    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.9489    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.1505    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.3503    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.5525    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.3643    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.2203    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.4669    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.5827   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.1068   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0706    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -1.3893   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  8 26  1  6
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  N   UNK     0       2.462   0.584   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.987   0.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.617  -0.443   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.783   2.085   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.213   0.981   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.537  -1.412   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.087   0.038   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       3.309  -1.951   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.240   2.579   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.464   0.057   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.002  -1.412   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.401   1.552   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.934   0.532   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.920  -2.644   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.864   2.027   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.018  -0.539   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0      -5.558  -0.539   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0      -5.564  -2.073   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -7.091  -0.539   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -5.564   1.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7    8                                                  
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12                                                       
CONECT    8    3                                                            
CONECT    9    4   12                                                       
CONECT   10    5   13   11                                                  
CONECT   11    6   14   10                                                  
CONECT   12    7   15    9                                                  
CONECT   13   10   16                                                       
CONECT   14   11                                                            
CONECT   15   12                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0001409
HETATM    1  O1  UNL     1      -5.853  -0.174  -1.866  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.715   0.025  -1.407  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.543   0.991  -0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.270   1.230   0.084  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.201   0.528  -0.333  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.923   0.839   0.266  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.918   0.275   1.664  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.380  -0.524   1.671  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.020  -0.470   2.882  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.130   0.213   0.574  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.353  -0.535   0.125  1.00  0.00           C  
HETATM   12  O3  UNL     1       2.873   0.112  -0.986  1.00  0.00           O  
HETATM   13  P1  UNL     1       4.256  -0.633  -1.591  1.00  0.00           P  
HETATM   14  O4  UNL     1       3.984  -1.965  -2.208  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.933   0.407  -2.749  1.00  0.00           O  
HETATM   16  O6  UNL     1       5.433  -0.822  -0.370  1.00  0.00           O  
HETATM   17  O7  UNL     1       0.144   0.267  -0.409  1.00  0.00           O  
HETATM   18  C9  UNL     1      -2.394  -0.404  -1.268  1.00  0.00           C  
HETATM   19  O8  UNL     1      -1.375  -1.056  -1.649  1.00  0.00           O  
HETATM   20  N2  UNL     1      -3.619  -0.659  -1.801  1.00  0.00           N  
HETATM   21  H1  UNL     1      -5.399   1.558  -0.106  1.00  0.00           H  
HETATM   22  H2  UNL     1      -3.213   2.006   0.837  1.00  0.00           H  
HETATM   23  H3  UNL     1      -0.828   1.949   0.254  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.823   1.150   2.362  1.00  0.00           H  
HETATM   25  H5  UNL     1      -1.789  -0.350   1.891  1.00  0.00           H  
HETATM   26  H6  UNL     1       0.133  -1.553   1.338  1.00  0.00           H  
HETATM   27  H7  UNL     1       1.434  -1.364   3.044  1.00  0.00           H  
HETATM   28  H8  UNL     1       1.364   1.220   0.983  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.102  -0.467   0.937  1.00  0.00           H  
HETATM   30  H10 UNL     1       2.084  -1.583  -0.049  1.00  0.00           H  
HETATM   31  H11 UNL     1       5.509   1.107  -2.315  1.00  0.00           H  
HETATM   32  H12 UNL     1       5.491   0.071   0.085  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.758  -1.389  -2.530  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4    4   21
CONECT    4    5   22
CONECT    5    6   18
CONECT    6    7   17   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27
CONECT   10   11   17   28
CONECT   11   12   29   30
CONECT   12   13
CONECT   13   14   14   15   16
CONECT   15   31
CONECT   16   32
CONECT   18   19   19   20
CONECT   20   33
END

HMDB0001409
     RDKit          3D
dUMP
 33 34  0  0  0  0  0  0  0  0999 V2000
   -5.8531   -0.1741   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7154    0.0248   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.9915   -0.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2705    1.2303    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.5284   -0.3328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227    0.8390    0.2655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177    0.2753    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797   -0.5240    1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197   -0.4703    2.8822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1304    0.2127    0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3531   -0.5349    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.1119   -0.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564   -0.6331   -1.5907 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9835   -1.9654   -2.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329    0.4070   -2.7487 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -0.8215   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1435    0.2674   -0.4091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942   -0.4042   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3750   -1.0562   -1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187   -0.6594   -1.8007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3993    1.5581   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    2.0056    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    1.9489    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.1505    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890   -0.3503    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -1.5525    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -1.3643    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3642    1.2203    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1022   -0.4669    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -1.5827   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5090    1.1068   -2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.0706    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582   -1.3893   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 13 16  1  0
 10 17  1  0
  5 18  1  0
 18 19  2  0
 18 20  1  0
 20  2  1  0
 17  6  1  0
  3 21  1  0
  4 22  1  0
  6 23  1  1
  7 24  1  0
  7 25  1  0
  8 26  1  6
  9 27  1  0
 10 28  1  1
 11 29  1  0
 11 30  1  0
 15 31  1  0
 16 32  1  0
 20 33  1  0
M  END

Synonyms

Value	Source
2'-Deoxyuridine 5'-monophosphate	ChEBI
2'-Deoxyuridine 5'-phosphate	ChEBI
Deoxyuridine 5'-phosphate	ChEBI
Deoxyuridine monophosphate	ChEBI
Deoxyuridylate	ChEBI
Deoxyuridylic acid	ChEBI
2'-Deoxyuridine 5'-monophosphoric acid	Generator
2'-Deoxyuridine 5'-phosphoric acid	Generator
Deoxyuridine 5'-phosphoric acid	Generator
Deoxyuridine monophosphoric acid	Generator
2'-Deoxy-5'-uridylate	HMDB
2'-Deoxy-5'-uridylic acid	HMDB
2'-Deoxyuridylate	HMDB
2'-Deoxyuridylic acid	HMDB
Deoxy-UMP	HMDB
Deoxyuridine 5'-monophosphate	HMDB
2'-Deoxyuridine-5'-monophosphate	HMDB
2'-Deoxyuridylic acid, disodium salt	HMDB

Molecular Formula

C₉H₁₃N₂O₈P

Average Mass

308.1819

Monoisotopic Mass

308.040951914

IUPAC Name

{[(2R,3S,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

Traditional Name

2'-deoxyuridylic acid

CAS Registry Number

964-26-1

SMILES

O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O

InChI Identifier

InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

InChI Key

JSRLJPSBLDHEIO-SHYZEUOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleoside monophosphates. These are pyrimidine nucleotides with a monophosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine deoxyribonucleotides

Direct Parent

Pyrimidine 2'-deoxyribonucleoside monophosphates

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside monophosphate
Pyrimidone
Monoalkyl phosphate
Hydroxypyrimidine
Hydropyrimidine
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Organopnictogen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside 5'-monophosphate (CHEBI:17622 )
deoxyuridine phosphate (CHEBI:17622 )
Deoxyribonucleotides (C00365 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	7.97 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.6	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	1.23	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	61.93 m³·mol⁻¹	ChemAxon
Polarizability	25.86 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9410000000-3abd5b4815950ff662f5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-01ow-9321000000-f216f77409b12a9c39d1	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, N/A (Annotated)	splash10-001i-9100000000-c9b7092bb72f342d372f	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, N/A (Annotated)	splash10-001i-9000000000-d2272878a49bc62c1955	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, N/A (Annotated)	splash10-001i-9000000000-69451d809e5517ef09cb	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative	splash10-01ta-9803000000-f0e26cbfb75f3fb7b36e	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , negative	splash10-01ta-9803000000-f0e26cbfb75f3fb7b36e	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 35V, positive	splash10-001i-9000000000-e479009af7b70bba530d	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 10V, positive	splash10-001i-9120000000-68df7c9d0651f44d4ec7	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 40V, positive	splash10-0f89-9100000000-8d632914cc75f30e28a2	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF 20V, positive	splash10-001i-9230000000-1e8624ca24971f32ad74	2020-07-21	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-e3761e9ef1ac38190893	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-489d2a85cc04ba0a5d6a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-053r-9122000000-056f8bdc172db3cba93a	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-88bc2ad1e6aeada6888f	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9120000000-68df7c9d0651f44d4ec7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-9000000000-f9632ee285ee7f2901f7	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9100000000-ed98a4451221d6d749f2	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9230000000-4990b01871cfbeec214d	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-b1e75c91dac815141295	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-01ot-1900000000-fb8b7ffefbb81eb54969	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-446c86aec7739d354d2c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-00b01a3db61a05d06fb7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-7900000000-cc618ed7c89e1e816a5d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-06tf-9143000000-78a62ec1d8e492431f91	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9100000000-5ad77843f75db170ab17	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-06305d10841a2df94c23	2016-09-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-25	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Mitochondria
Nucleus

Biospecimen Locations

Feces

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191678	Deoxycytidylate deaminase	Unknown	P32321	Homo sapiens
MMDBp0191756	Thymidylate kinase	Enzyme	P23919	Homo sapiens
MMDBp0192097	Inosine triphosphate pyrophosphatase	Unknown	Q9BY32	Homo sapiens
MMDBp0192098	Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial	Unknown	P33316	Homo sapiens
MMDBp0193936	Thymidine kinase, cytosolic	Enzyme	P04183	Homo sapiens
MMDBp0193937	Thymidine kinase 2, mitochondrial	Enzyme	O00142	Homo sapiens
MMDBp0193968	Thymidylate synthase	Enzyme	P04818	Homo sapiens
MMDBp0195935	Thymidine kinase	Enzyme	Q8IZR3	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000832	dUMP	dUMP	Not Available	Transport of dUMP, Nuclear	VMH	30371894
MMDBr0000835	Adenosine triphosphate	ADP	Not Available	Deoxyuridine Kinase (ATP:Deoxyuridine)	VMH	12535661 9342341
MMDBr0000836	Adenosine triphosphate	ADP	Thymidine kinase 2, mitochondrial	Deoxyuridine Kinase (ATP:Deoxyuridine), Mitochondrial	VMH	12535661 9342341
MMDBr0000839	Deoxyuridine triphosphate	dUMP	Deoxyuridine triphosphatase	DUTP Diphosphatase	VMH	12799180 8631816 9070952
MMDBr0000840	Deoxyuridine triphosphate	dUMP	Deoxyuridine triphosphatase	DUTP Diphosphatase, Nuclear	VMH	12799180 8631816 9070952
MMDBr0001730	dUDP	dUMP	Deoxythymidylate kinase (thymidylate kinase)	Nucleoside-Diphosphatase (dUDP)	VMH	30371894
MMDBr0001785	dUMP	Deoxyuridine	5',3'-nucleotidase, mitochondrial	5'-Nucleotidase (dUMP), Mitochondrial	VMH	30371894
MMDBr0002360	Adenosine triphosphate	ADP	Deoxythymidylate kinase (thymidylate kinase)	Uridylate Kinase (dUMP), Mitochondrial	VMH	30371894
MMDBr0002728	dUMP	dUMP	Not Available	Transport Reaction	VMH	12657464 14519855 16194150
MMDBr0004010	dGTP	dGDP	Not Available	Thymidine Kinase	VMH	11812127
MMDBr0004011	dGTP	dGDP	Thymidine kinase 2, mitochondrial	Thymidine Kinase	VMH	11812127
MMDBr0007325	Deoxyuridine triphosphate	dUMP	Not Available	DUTP Diphosphatase	VMH	30371894
MMDBr0007510	dUMP	Deoxyuridine	Not Available	5'-Nucleotidase (dUMP)	VMH	30371894
MMDBr0007596	Adenosine triphosphate	ADP	Not Available	ATP:dUMP Phosphotransferase	VMH	30371894
MMDBr0007980	dUMP	Dihydrofolic acid	Not Available	Thymidylate Synthase	VMH	30371894
MMDBr0008069	dCMP	dUMP	Not Available	DCMP Deaminase	VMH	30371894
MMDBr0008126	dUMP	5-Thymidylic acid	Not Available	Thymidylate synthase (Flavin-dependent, NAD)	VMH	30371894
MMDBr0008387	Adenosine triphosphate	ADP	Not Available	Uridylate kinase dUMP	VMH	30371894
MMDBr0008419	dCTP	dUMP	Not Available	DCTP aminohydrolase (dUMP-forming)	VMH	30371894
MMDBr0011016	dUMP	5-Thymidylic acid	Not Available	Thymidylate synthase (Flavin-dependent)	VMH	30371894
MMDBr0012876	Deoxyuridine triphosphate	diphosphate	Probable deoxyuridine 5'-triphosphate nucleotidohydrolase	Dephosphorylation; Hydrolysis of bond	RHEA	34755880
MMDBr0013081	(6R)-5,10-methylene-5,6,7,8-tetrahydrofolic acid	7,8-dihydrofolate monoglutamate	Bifunctional dihydrofolate reductase-thymidylate synthase	Reduction; Synthesis	RHEA	34755880
MMDBr0013848	dCTP	diphosphate	dCTP deaminase, dUMP-forming	Deamination	RHEA	34755880
MMDBr0014273	dCMP	dUMP	Deoxycytidylate deaminase	Deamination	RHEA	34755880
MMDBr0014274	dCMP	dUMP	Deoxycytidylate deaminase	Deamination	RHEA	34755880
MMDBr0014891	(6R)-5,10-methylene-5,6,7,8-tetrahydrofolic acid	(6S)-5,6,7,8-tetrahydrofolic acid	Flavin-dependent thymidylate synthase	Synthesis	RHEA	34755880
MMDBr0014902	dUMP	2'-Deoxyuridine	5'-deoxynucleotidase YfbR	Hydrolysis of nucleotide	RHEA	34755880
MMDBr0016385	(6R)-5,10-methylene-5,6,7,8-tetrahydrofolic acid	(6S)-5,6,7,8-tetrahydrofolic acid	Deoxyuridylate hydroxymethyltransferase	Methylation	RHEA	34755880
MMDBr0017734	dUMP	5-Thymidylic acid	Flavin-dependent thymidylate synthase	Synthesis	RHEA	34755880
MMDBr0018069	Dihydrofolic acid	5,10-Methylene-THF	Thymidylate synthase	Synthesis	PathBank	31602464
MMDBr0018624	Water	Hydrogen Ion	Deoxyuridine 5'-triphosphate nucleotidohydrolase	Hydrolysis of bond	PathBank	31602464
MMDBr0018625	dUMP	Dihydrofolic acid	Thymidylate synthase	Synthesis	PathBank	31602464
MMDBr0019271	Deoxyuridine	Hydrogen Ion	Thymidine kinase	Phosphorylation	PathBank	31602464
MMDBr0019773	Dihydrofolic acid	5,10-Methylene-THF	Thymidylate synthase	Synthesis	PathBank	31602464
MMDBr0019797	Water	Hydrogen Ion	Not Available		PathBank	31602464
MMDBr0019805	dUMP	Dihydrofolic acid	Thymidylate synthase	Synthesis	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	527	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Turkey ; Dog ; Lion ; Chicken ; American dog tick ; Rat ; Sheep	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	486	Human feces; Human pleural fluid plaque; Pig ; Human sputum; Human ; Human subgingival plaque; Human saliva; Human urine; Human mucosa; Human supragingival plaque; Cattle ; Human stool; Goat feces; Sheep feces; Catfish	Metabolic reconstruction
Bacteria	Actinobacteria	174	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva; Cattle	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	131	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque; Human supragingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	4	Human feces	Metabolic reconstruction
Bacteria	Spirochaetes	12	Human feces; Human ; Pig	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	6		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	15	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	2	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Viruses/Bamfordvirae	Nucleocytoviricota	23
Bacteria	Cyanobacteria	6
Viruses/Bamfordvirae	Preplasmiviricota	3
Archaea/Archaea	Crenarchaeota	4		Metabolic reconstruction
Viruses/Heunggongvirae	Peploviricota	25	Human saliva
Eukaryota/Fungi	Microsporidia	2
Bacteria	Aquificae	4
Archaea/Archaea	Euryarchaeota	27		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	12	Human feces; Human saliva	Unknown
Viruses/Heunggongvirae	Uroviricota	8
Bacteria	Chlamydiae	10	Human ; Sheep ; Cat
Bacteria	Chlorobi	11
Bacteria	Dictyoglomi	2
Bacteria/NULL	Proteobacteria	2	Human feces; Human sputum; Human ; Human unknown; Pig ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal; Cattle ; River trout ; Turkey ; Dog ; Lion ; Chicken ; American dog tick ; Rat ; Sheep	Unknown; Metabolic reconstruction
Viruses/Heunggongvirae	Taleaviricota	1
Bacteria	Acidobacteria	1
Viruses/Pararnavirae	Artverviricota	15
Eukaryota/Fungi	Basidiomycota	3	Human feces
Bacteria	Deinococcus-thermus	3
Bacteria/NULL	Tenericutes	1	Human feces; Human	Metabolic reconstruction
Archaea/Archaea	Nanoarchaeota	1
Bacteria	Thermotogae	8
Bacteria	nah	1

Exposure Sources

Source Type	Species	Data Source	Reference
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Animal	Undaria pinnatifida	FooDB	31437929
Animal	Peprilus triacanthus	FooDB	31437929
Animal	Rhodophyta	FooDB	31437929
Animal	Myoxocephalus	FooDB	31437929
Animal	Eucheuma	FooDB	31437929
Animal	Saccharina japonica	FooDB	31437929
Animal	Spirulina	FooDB	31437929
Animal	Lota lota	FooDB	31437929
Animal	Porphyra umbilicalis	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant		FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant		FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant		FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant		FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Garcinia mangostana	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant		FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

External Links

HMDB ID

HMDB0001409

DrugBank ID

DB03800

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

Deoxyuridine_monophosphate

METLIN ID

6225

PubChem Compound

65063

PDB ID

Not Available

ChEBI ID

17622

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Richards RG, Sowers LC, Laszlo J, Sedwick WD: The occurrence and consequences of deoxyuridine in DNA. Adv Enzyme Regul. 1984;22:157-85. doi: 10.1016/0065-2571(84)90013-x. [PubMed:6147963 ]
Krokan HE, Otterlei M, Nilsen H, Kavli B, Skorpen F, Andersen S, Skjelbred C, Akbari M, Aas PA, Slupphaug G: Properties and functions of human uracil-DNA glycosylase from the UNG gene. Prog Nucleic Acid Res Mol Biol. 2001;68:365-86. doi: 10.1016/s0079-6603(01)68112-1. [PubMed:11554311 ]

Showing metabocard for dUMP (MMDBc0029645)

MOL for #<Metabolite:0x00007fe2acb3c6f8>

3D MOL for #<Metabolite:0x00007fe2acb3c6f8>

3D SDF for #<Metabolite:0x00007fe2acb3c6f8>

3D-SDF for #<Metabolite:0x00007fe2acb3c6f8>

PDB for #<Metabolite:0x00007fe2acb3c6f8>

3D PDB for #<Metabolite:0x00007fe2acb3c6f8>

SMILES for #<Metabolite:0x00007fe2acb3c6f8>

INCHI for #<Metabolite:0x00007fe2acb3c6f8>

Structure for #<Metabolite:0x00007fe2acb3c6f8>

3D Structure for #<Metabolite:0x00007fe2acb3c6f8>