MiMeDB: Showing metabocard for Deoxyuridine (MMDBc0000324)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 17:56:41 UTC

Update Date

2022-08-31 03:26:50 UTC

Metabolite ID

MMDBc0000324

Metabolite Identification

Common Name

Deoxyuridine

Description

Deoxyuridine, also known as dU, belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2. It is similar in chemical structure to uridine, but without the 2'-hydroxyl group. Deoxyuridine exists in all living organisms, ranging from bacteria to humans. Within humans, deoxyuridine participates in a number of enzymatic reactions. In particular, deoxyuridine can be biosynthesized from deoxycytidine through its interaction with the enzyme cytidine deaminase. In addition, deoxyuridine can be converted into uracil and deoxyribose 1-phosphate through its interaction with the enzyme thymidine phosphorylase. Deoxyuridine is considered to be an antimetabolite that is converted into deoxyuridine triphosphate during DNA synthesis. Laboratory suppression of deoxyuridine is used to diagnose megaloblastic anemia due to vitamin B12 and folate deficiencies. In humans, deoxyuridine is involved in the metabolic disorder called UMP synthase deficiency (orotic aciduria). Outside of the human body, deoxyuridine has been detected, but not quantified in, several different foods, such as lichee, highbush blueberries, agaves, macadamia nut (M. tetraphylla), and red bell peppers. This could make deoxyuridine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv1652309032023492D          

 16 17  0  0  1  0            999 V2000
   -0.2643   -0.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5252    0.2403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431   -0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6968    1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -0.0377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3285   -0.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9291   -0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9784   -1.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    1.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3617    0.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -1.4898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7  8  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000324

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

> <INCHI_KEY>
MXHRCPNRJAMMIM-SHYZEUOFSA-N

> <FORMULA>
C9H12N2O5

> <MOLECULAR_WEIGHT>
228.202

> <EXACT_MASS>
228.074621504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.061427774885466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-1.514604078666666

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907903439872065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.705729612726527

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835884997945

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
51.05490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyuridine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-20         0                                  
HETATM    1  C   UNK     0      -0.493  -0.045   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.980   0.449   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -1.692   0.846   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.942  -1.538   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.134  -0.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.301   1.948   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.941  -0.070   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.480  -1.538   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.601  -0.096   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       1.826  -2.089   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.755   2.435   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.409   0.397   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.396  -2.781   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.915   1.410   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.543  -0.641   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.376   1.890   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8                                                       
CONECT    5    2    9   10                                                  
CONECT    6    2   11                                                       
CONECT    7    3   12    8                                                  
CONECT    8    4   13    7                                                  
CONECT    9    5   14                                                       
CONECT   10    5                                                            
CONECT   11    6   14                                                       
CONECT   12    7   15                                                       
CONECT   13    8                                                            
CONECT   14    9   16   11                                                  
CONECT   15   12                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0000012
HETATM    1  O1  UNL     1       5.252  -0.683  -0.881  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.028  -0.608  -0.587  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.349   0.562  -0.832  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.021   0.636  -0.511  1.00  0.00           C  
HETATM    5  N1  UNL     1       1.437  -0.454   0.036  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.058  -0.408   0.380  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.367   0.867   1.064  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.688   1.164   0.382  1.00  0.00           C  
HETATM    9  O2  UNL     1      -2.652   1.600   1.287  1.00  0.00           O  
HETATM   10  C7  UNL     1      -2.005  -0.194  -0.186  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.128  -0.181  -1.174  1.00  0.00           C  
HETATM   12  O3  UNL     1      -4.289   0.181  -0.486  1.00  0.00           O  
HETATM   13  O4  UNL     1      -0.781  -0.543  -0.749  1.00  0.00           O  
HETATM   14  C9  UNL     1       2.124  -1.587   0.266  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.524  -2.586   0.784  1.00  0.00           O  
HETATM   16  N2  UNL     1       3.418  -1.675  -0.041  1.00  0.00           N  
HETATM   17  H1  UNL     1       3.843   1.428  -1.275  1.00  0.00           H  
HETATM   18  H2  UNL     1       1.468   1.540  -0.694  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.207  -1.247   1.049  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.353   1.677   1.007  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.622   0.678   2.147  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.511   1.924  -0.400  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.493   2.591   1.387  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.176  -0.874   0.660  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.285  -1.215  -1.540  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.989   0.513  -2.002  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.584  -0.530   0.126  1.00  0.00           H  
HETATM   28  H12 UNL     1       3.900  -2.575   0.158  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6   14
CONECT    6    7   13   19
CONECT    7    8   20   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   13   24
CONECT   11   12   25   26
CONECT   12   27
CONECT   14   15   15   16
CONECT   16   28
END

Synonyms

Value	Source
2-Deoxyuridine	ChEBI
dU	ChEBI
2'-Deoxyuridine	Kegg
1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
1-(2-Deoxy-beta-D-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
1-(2-Deoxy-beta-delta-erythro-pentofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
1-(2-Deoxy-beta-delta-ribofuranosyl)-2,4(1H,3H)-pyrimidinedione	HMDB
1-(2-Deoxy-D-erythro-pentofuranosyl)uracil	HMDB
1-(2-Deoxy-delta-erythro-pentofuranosyl)uracil	HMDB
2'-Desoxyuridine	HMDB
Deoxyribose uracil	HMDB
Desoxyuridine	HMDB
Uracil deoxyriboside	HMDB
Uracil desoxyuridine	HMDB
(beta 1-(2-Deoxyribopyranosyl))thymidine	HMDB
Deoxyuridine	ChEBI

Molecular Formula

C₉H₁₂N₂O₅

Average Mass

228.202

Monoisotopic Mass

228.074621504

IUPAC Name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

Traditional Name

2'-deoxyuridine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C9H12N2O5/c12-4-6-5(13)3-8(16-6)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6+,8+/m0/s1

InChI Key

MXHRCPNRJAMMIM-SHYZEUOFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine 2'-deoxyribonucleosides. Pyrimidine 2'-deoxyribonucleosides are compounds consisting of a pyrimidine linked to a ribose which lacks a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Pyrimidine 2'-deoxyribonucleosides

Direct Parent

Pyrimidine 2'-deoxyribonucleosides

Alternative Parents

Substituents

Pyrimidine 2'-deoxyribonucleoside
Pyrimidone
Hydropyrimidine
Pyrimidine
Heteroaromatic compound
Tetrahydrofuran
Vinylogous amide
Lactam
Secondary alcohol
Urea
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrimidine 2'-deoxyribonucleoside (CHEBI:16450 )
Deoxyribonucleosides (C00526 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	90.6 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.5	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	9.71	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.1 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51.05 m³·mol⁻¹	ChemAxon
Polarizability	21.06 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
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0udi-0900000000-c680f47a48626bc1de41	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-0udi-0900000000-13135426d5efdf47090c	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0v4i-2910000000-b0c82cef369c86d585bc	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (3 TMS)	splash10-0udi-2900000000-c2cdba9e46defe05a225	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-c680f47a48626bc1de41	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-0900000000-13135426d5efdf47090c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0v4i-2910000000-b0c82cef369c86d585bc	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0udi-2900000000-c2cdba9e46defe05a225	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01r7-9610000000-dfaab249ec8e9361b4bf	2017-08-28	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0g06-9621000000-32e72b8293f4e226223b	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 (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-1900000000-6610506190427bbb3b6c	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-03di-9800000000-af237f79161aa13a5893	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-022d-9100000000-a06cdd7ea870d049c8a9	2012-07-24	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001r-0900000000-87d0da98372c9c5a167a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-001r-0900000000-795c89de7cd09998501c	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-0910000000-0f40c1aaec53591fe03d	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-03di-0900000000-35312c7170aff90afa68	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-004i-0090000000-dd791cff5aab8928952f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-004i-0090000000-e5c282f6027560386d07	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , negative	splash10-001l-5900000000-4660ec5181499087824f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0910000000-8cef8299b80deeefe1ae	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001i-0900000000-043d88b7ac473889f319	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9100000000-5731c423bed1902e4aa1	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-000x-9820000000-29ea64a90c8736117d03	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-006t-9400000000-edbb071fcbfdfc740d5c	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2910000000-76f9f11531932d11318e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-996ec7312bb565deb6f8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-001i-0900000000-45855a2f2673a9e095e8	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-006w-9100000000-75bb83f5ee43bb79add3	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-4e3e387ebbab12abe1fd	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-5900000000-e483c01cc3a2bd6439c1	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9800000000-e0e5bb84af10a0c46b95	2017-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0036-8960000000-f6a195e38452cd824d19	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-7910000000-8de672c701d38c2dd5d3	2017-07-26	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9100000000-6e86ecc024dbcde80d90	2017-07-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)		2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-29	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		2012-12-04	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Mitochondria
Nucleus

Biospecimen Locations

Bladder
Blood
Bone Marrow
Cerebrospinal Fluid (CSF)
Feces
Fibroblasts
Intestine
Leukocyte
Neuron
Pancreas
Placenta
Prostate
Skeletal Muscle
Testis
Urine

Tissue Locations

Bladder
Bone Marrow
Fibroblasts
Intestine
Leukocyte
Neuron
Pancreas
Placenta
Prostate
Skeletal Muscle
Testis

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0193783	AID	Enzyme	Q546Y9	Homo sapiens
MMDBp0193933	Purine nucleoside phosphorylase	Enzyme	P00491	Homo sapiens
MMDBp0193936	Thymidine kinase, cytosolic	Enzyme	P04183	Homo sapiens
MMDBp0193937	Thymidine kinase 2, mitochondrial	Enzyme	O00142	Homo sapiens
MMDBp0193938	Thymidine phosphorylase	Enzyme	P19971	Homo sapiens
MMDBp0194012	Cytidine deaminase	Unknown	P32320	Homo sapiens
MMDBp0194185	Uridine-cytidine kinase-like 1	Enzyme	Q9NWZ5	Homo sapiens
MMDBp0195935	Thymidine kinase	Enzyme	Q8IZR3	Homo sapiens
MMDBp0196672	DNA dC->dU-editing enzyme APOBEC-3G	Unknown	Q9HC16

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0000638	Deoxycytidine	Deoxyuridine	Not Available	Deoxycytidine Deaminase	VMH	14744791 15087440 7923172 8001985 8422236
MMDBr0000639	Deoxycytidine	Deoxyuridine	Activation-induced cytidine deaminase	Deoxycytidine Deaminase, Nuclear	VMH	15087440
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
MMDBr0000837	Deoxyuridine	Deoxyuridine	Solute carrier family 29 (equilibrative nucleoside transporter), member 2	Transport of Deoxyuridine via Diffusion	VMH	10899995
MMDBr0000838	Deoxyuridine	Deoxyuridine	Not Available	Transport of Deoxyuridine, Nuclear	VMH	30371894
MMDBr0001785	dUMP	Deoxyuridine	5',3'-nucleotidase, mitochondrial	5'-Nucleotidase (dUMP), Mitochondrial	VMH	30371894
MMDBr0003779	Deoxyuridine	Deoxyuridine	Solute carrier family 28 (concentrative nucleoside transporter), member 1	Concentrative Nucleoside Transporter (Cnt) Tcdb:2.A.41.2.3	VMH	10772724 12856181
MMDBr0004010	dGTP	dGDP	Not Available	Thymidine Kinase	VMH	11812127
MMDBr0004011	dGTP	dGDP	Thymidine kinase 2, mitochondrial	Thymidine Kinase	VMH	11812127
MMDBr0007189	Deoxyuridine	Deoxyuridine	Not Available	Deoxyuridine transport in via proton symport	VMH	30371894
MMDBr0007324	Deoxyuridine	Deoxyribose 1-phosphate	Not Available	Deoxyuridine Phosphorylase	VMH	30371894
MMDBr0007510	dUMP	Deoxyuridine	Not Available	5'-Nucleotidase (dUMP)	VMH	30371894
MMDBr0010331	Deoxyuridine	Deoxyuridine	Solute carrier family 28 (concentrative nucleoside transporter), member 3	HMR_6362	VMH	30371894
MMDBr0013214	Deoxycytidine	2'-Deoxyuridine	Cytidine deaminase	Deamination	RHEA	34755880
MMDBr0013215	Deoxycytidine	2'-Deoxyuridine	Cytidine deaminase	Deamination	RHEA	34755880
MMDBr0014255	2'-Deoxyuridine	2-deoxy-alpha-D-ribose 1-phosphate	Pyrimidine-nucleoside phosphorylase	Phosphorylation	RHEA	34755880
MMDBr0014902	dUMP	2'-Deoxyuridine	5'-deoxynucleotidase YfbR	Hydrolysis of nucleotide	RHEA	34755880
MMDBr0019270	Hydrogen Ion	Deoxyuridine	Cytidine deaminase		PathBank	31602464
MMDBr0019271	Deoxyuridine	Hydrogen Ion	Thymidine kinase	Phosphorylation	PathBank	31602464
MMDBr0019273	Deoxyuridine	Uracil	Thymidine phosphorylase	Phosphorylation	PathBank	31602464

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Eosinophilic esophagitis		Association	Human Urine	HMDB	Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	494	Human stool; Human ; Human feces; Human urine; Human pleural fluid plaque; Pig ; Human sputum; Human subgingival plaque; Human saliva; Human mucosa; Human supragingival plaque; Cattle	Indirect association between microbiota composition and metabolites measured in host biospecimen; Metabolic reconstruction
Bacteria	Proteobacteria	359	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 ; Chicken	Metabolic reconstruction
Bacteria	Actinobacteria	133	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	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	238	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	1	Human feces	Metabolic reconstruction
Archaea	Thaumarchaeota	1		Metabolic reconstruction
Bacteria	Fusobacteria	23	Human feces; Human	Metabolic reconstruction
Archaea	Euryarchaeota	5		Metabolic reconstruction
Bacteria	Candidatus melainabacteria	2	Human feces	Metabolic reconstruction
Bacteria	Tenericutes	7	Human feces; Human	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction
Archaea	Crenarchaeota	1		Metabolic reconstruction
Eukaryota/Fungi	Ascomycota	2
Bacteria/NULL	Proteobacteria	1	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 ; Chicken	Metabolic reconstruction

Exposure Sources

Source Type	Species	Data Source	Reference
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
Animal	Chondrus crispus	FooDB	31437929
Animal	Laminaria	FooDB	31437929
Animal	Haliotis	FooDB	31437929
Animal	Strombidae	FooDB	31437929
Animal	Clupea harengus harengus	FooDB	31437929
Food		FooDB	31437929
Food		FooDB	31437929
Plant	Dioscorea pentaphylla	FooDB	31437929
Plant	Allium tuberosum	FooDB	31437929
Plant	Lathyrus sativus	FooDB	31437929
Plant	Brassica oleracea var. botrytis	FooDB	31437929
Plant	Cichorium intybus	FooDB	31437929
Plant	Corchorus olitorius	FooDB	31437929
Plant	Chenopodium quinoa	FooDB	31437929
Plant	Cucumis melo	FooDB	31437929
Plant	Juglans nigra	FooDB	31437929
Plant	Gaylussacia baccata	FooDB	31437929
Plant	Petasites japonicus	FooDB	31437929
Plant	Prunus tomentosa	FooDB	31437929
Plant	Maranta arundinacea	FooDB	31437929
Plant	Mentha x piperita	FooDB	31437929
Plant	Cinnamomum verum	FooDB	31437929
Plant	Matteuccia struthiopteris	FooDB	31437929
Plant	Cucurbita moschata	FooDB	31437929
Plant	Vaccinium myrtilloides	FooDB	31437929
Plant	Tilia	FooDB	31437929
Plant	Macadamia	FooDB	31437929
Plant	Ocimum basilicum	FooDB	31437929
Plant	Nelumbo	FooDB	31437929
Plant	Rosa	FooDB	31437929
Plant	Apium graveolens var. rapaceum	FooDB	31437929
Plant	Papaver	FooDB	31437929
Plant	Brassica oleracea var. conica	FooDB	31437929
Plant	Capsicum annuum var. annuum	FooDB	31437929
Plant	Glycine max	FooDB	31437929
Plant	Citrus limon	FooDB	31437929
Plant	Lippia graveolens	FooDB	31437929
Plant	Annona cherimola	FooDB	31437929
Plant	Brassica rapa var. pekinensis	FooDB	31437929
Plant	Brassica rapa	FooDB	31437929
Plant	Sesamum orientale	FooDB	31437929
Plant	Prunus	FooDB	31437929
Plant	Capparis spinosa	FooDB	31437929
Plant	Vaccinium deliciosum	FooDB	31437929
Plant	Citrus sinensis	FooDB	31437929
Plant	Artocarpus heterophyllus	FooDB	31437929
Plant	Prunus virginiana	FooDB	31437929
Plant	Lens culinaris	FooDB	31437929
Plant	Phaseolus lunatus	FooDB	31437929
Plant	Macadamia tetraphylla	FooDB	31437929
Plant	Musa acuminata	FooDB	31437929
Plant	Carissa macrocarpa	FooDB	31437929
Plant	Lagenaria siceraria	FooDB	31437929
Plant	Linum usitatissimum	FooDB	31437929
Plant	Citrullus lanatus	FooDB	31437929
Plant	Vigna unguiculata ssp. unguiculata	FooDB	31437929
Plant	Satureja hortensis	FooDB	31437929
Plant	Sorbus aucuparia	FooDB	31437929
Plant	Phyllostachys edulis	FooDB	31437929
Plant	Averrhoa carambola	FooDB	31437929
Plant	Carum carvi	FooDB	31437929
Plant	Allium schoenoprasum	FooDB	31437929
Plant	Citrus reticulata	FooDB	31437929
Plant	Prunus domestica	FooDB	31437929
Plant	Prunus armeniaca	FooDB	31437929
Plant	Brassica oleracea var. costata	FooDB	31437929
Plant	Panax	FooDB	31437929
Plant	Nelumbo nucifera	FooDB	31437929
Plant	Brassica rapa var. rapa	FooDB	31437929
Plant	Cymbopogon citratus	FooDB	31437929
Plant	Bertholletia excelsa	FooDB	31437929
Plant	Ceratonia siliqua	FooDB	31437929
Plant	Vigna umbellata	FooDB	31437929
Plant	Luffa aegyptiaca	FooDB	31437929
Plant	Anethum graveolens	FooDB	31437929
Plant	Coriandrum sativum	FooDB	31437929
Plant	Rubus occidentalis	FooDB	31437929
Plant	Allium fistulosum	FooDB	31437929
Plant	Capsicum	FooDB	31437929
Plant	Tilia cordata	FooDB	31437929
Plant	Carthamus tinctorius	FooDB	31437929
Plant	Lupinus	FooDB	31437929
Plant	Vaccinium alaskaense	FooDB	31437929
Plant	Cicer arietinum	FooDB	31437929
Plant	Durio zibethinus	FooDB	31437929
Plant	Anacardium occidentale	FooDB	31437929
Plant	Prunus persica var. nucipersica	FooDB	31437929
Plant	Ribes glandulosum	FooDB	31437929
Plant	Eriobotrya japonica	FooDB	31437929
Plant	Brassica napus var. pabularia	FooDB	31437929
Plant	Verbena officinalis	FooDB	31437929
Plant	Oenothera biennis	FooDB	31437929
Plant	Vaccinium oxycoccos	FooDB	31437929
Plant	Diospyros kaki	FooDB	31437929
Plant	Rumex acetosa	FooDB	31437929
Plant	Virola surinamensis	FooDB	31437929
Plant	Theobroma cacao	FooDB	31437929
Plant	Aloysia triphylla	FooDB	31437929
Plant	Vaccinium parvifolium	FooDB	31437929
Plant	Camellia sinensis	FooDB	31437929
Plant	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Capsicum chinense	FooDB	31437929
Plant	Brassica oleracea var. capitata	FooDB	31437929
Plant	Pyrus pyrifolia	FooDB	31437929
Plant	Vaccinium reticulatum	FooDB	31437929
Plant	Solanum quitoense	FooDB	31437929
Plant	Vaccinium myrtillus	FooDB	31437929
Plant	Theobroma grandiflorum	FooDB	31437929
Plant	Phaseolus vulgaris	FooDB	31437929
Plant	Syzygium aromaticum	FooDB	31437929
Plant	Daucus carota ssp. sativus	FooDB	31437929
Plant	Vigna unguiculata ssp. cylindrica	FooDB	31437929
Plant	Ginkgo biloba	FooDB	31437929
Plant	Satureja montana	FooDB	31437929
Plant	Perideridia oregana	FooDB	31437929
Plant		FooDB	31437929
Plant	Flammulina velutipes	FooDB	31437929
Plant	Vaccinium arboreum	FooDB	31437929
Plant	Citrus japonica	FooDB	31437929
Plant	Wasabia japonica	FooDB	31437929
Plant	Origanum onites	FooDB	31437929
Plant	Vicia faba	FooDB	31437929
Plant	Pouteria sapota	FooDB	31437929
Plant	Prunus avium	FooDB	31437929
Plant	Viburnum edule	FooDB	31437929
Plant	Piper nigrum	FooDB	31437929
Plant	Vitis vinifera	FooDB	31437929
Plant	Vaccinium uliginosum	FooDB	31437929
Plant	Dioscorea	FooDB	31437929
Plant	Origanum vulgare	FooDB	31437929
Plant	Capsicum annuum	FooDB	31437929
Plant	Momordica charantia	FooDB	31437929
Plant	Castanea	FooDB	31437929
Plant	Rubus ursinus x idaeus	FooDB	31437929
Plant	Cirsium	FooDB	31437929
Plant	Raphanus sativus var. sativus	FooDB	31437929
Plant	Opuntia	FooDB	31437929
Plant	Prunus persica var. persica	FooDB	31437929
Plant	Pleurotus ostreatus	FooDB	31437929
Plant	Colocasia esculenta	FooDB	31437929
Plant	Brassica oleracea var. italica	FooDB	31437929
Plant	Anthriscus cerefolium	FooDB	31437929
Plant	Solanum melongena	FooDB	31437929
Plant	Nuphar lutea	FooDB	31437929
Plant	Pachyrhizus erosus	FooDB	31437929
Plant	Lupinus albus	FooDB	31437929
Plant	Dysphania ambrosioides	FooDB	31437929
Plant	Cichorium endivia	FooDB	31437929
Plant	Raphanus sativus var. niger	FooDB	31437929
Plant	Myristica fragrans	FooDB	31437929
Plant	Elaeis	FooDB	31437929
Plant	Cinnamomum	FooDB	31437929
Plant	Photinia melanocarpa	FooDB	31437929
Plant	Ribes uva-crispa	FooDB	31437929
Plant	Feijoa sellowiana	FooDB	31437929
Plant	Vaccinium	FooDB	31437929
Plant	Apium graveolens	FooDB	31437929
Plant	Syzygium jambos	FooDB	31437929
Plant	Rheum rhabarbarum	FooDB	31437929
Plant	Crocus sativus	FooDB	31437929
Plant	Salix pulchra	FooDB	31437929
Plant	Lablab purpureus	FooDB	31437929
Plant	Fagus	FooDB	31437929
Plant	Citrus maxima	FooDB	31437929
Plant	Cydonia oblonga	FooDB	31437929
Plant	Castanea sativa	FooDB	31437929
Plant	Salvia officinalis	FooDB	31437929
Plant	Vaccinium ovatum	FooDB	31437929
Plant	Opuntia cochenillifera	FooDB	31437929
Plant	Annona muricata	FooDB	31437929
Plant	Thymus pulegioides	FooDB	31437929
Plant	Mespilus germanica	FooDB	31437929
Plant	Cucurbita	FooDB	31437929
Plant	Phaseolus coccineus	FooDB	31437929
Plant	Brassica rapa var. perviridis	FooDB	31437929
Plant	Cocos nucifera	FooDB	31437929
Plant	Tamarindus indica	FooDB	31437929
Plant	Mentha aquatica	FooDB	31437929
Plant	Salvia elegans	FooDB	31437929
Plant	Mentha	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Sagittaria latifolia	FooDB	31437929
Plant	Sambucus	FooDB	31437929
Plant	Syzygium cumini	FooDB	31437929
Plant	Typha angustifolia	FooDB	31437929
Plant	Psidium guajava	FooDB	31437929
Plant	Empetrum nigrum	FooDB	31437929
Plant	Myrica rubra	FooDB	31437929
Plant	Pinus	FooDB	31437929
Plant	Tilia tomentosa	FooDB	31437929
Plant	Olea europaea	FooDB	31437929
Plant	Valerianella locusta	FooDB	31437929
Plant	Vaccinium angustifolium x vaccinium corymbosum	FooDB	31437929
Plant	Sisymbrium	FooDB	31437929
Plant	Vaccinium vitis-idaea	FooDB	31437929
Plant	Vanilla	FooDB	31437929
Plant	Daucus carota	FooDB	31437929
Plant	Solanum tuberosum	FooDB	31437929
Plant	Carya	FooDB	31437929
Plant	Physalis philadelphica var. immaculata	FooDB	31437929
Plant	Borago officinalis	FooDB	31437929
Plant	Scorzonera hispanica	FooDB	31437929
Plant	Vigna unguiculata ssp. sesquipedalis	FooDB	31437929
Plant	Hyssopus officinalis	FooDB	31437929
Plant	Manihot esculenta	FooDB	31437929
Plant	Angelica keiskei	FooDB	31437929
Plant	Raphanus sativus	FooDB	31437929
Plant	Brassica oleracea l. var. capitata l. f. alba dc.	FooDB	31437929
Plant	Ipomoea aquatica	FooDB	31437929
Plant	Beta vulgaris ssp. cicla	FooDB	31437929
Plant	Prunus dulcis	FooDB	31437929
Plant	Rubus spectabilis	FooDB	31437929
Plant	Vigna radiata	FooDB	31437929
Plant	Musa x paradisiaca	FooDB	31437929
Plant	Allium sativum	FooDB	31437929
Plant	Cantharellus cibarius	FooDB	31437929
Plant	Cuminum cyminum	FooDB	31437929
Plant	Sinapis alba	FooDB	31437929
Plant	Brassica ruvo	FooDB	31437929
Plant	Fragaria x ananassa	FooDB	31437929
Plant	Pyrus communis	FooDB	31437929
Plant	Morus nigra	FooDB	31437929
Plant	Apium graveolens var. secalinum	FooDB	31437929
Plant	Rubus idaeus	FooDB	31437929
Plant	Arachis hypogaea	FooDB	31437929
Plant	Pinus edulis	FooDB	31437929
Plant	Abelmoschus esculentus	FooDB	31437929
Plant	Opuntia macrorhiza	FooDB	31437929
Plant	Solanum lycopersicum	FooDB	31437929
Plant	Moringa oleifera	FooDB	31437929
Plant	Passiflora edulis	FooDB	31437929
Plant	Manilkara zapota	FooDB	31437929
Plant	Vigna angularis	FooDB	31437929
Plant	Allium cepa	FooDB	31437929
Plant	Malus	FooDB	31437929
Plant	Mentha spicata	FooDB	31437929
Plant	Cucurbita pepo var. clypeata	FooDB	31437929
Plant	Corylus	FooDB	31437929
Plant	Juglans	FooDB	31437929
Plant	Sambucus nigra	FooDB	31437929
Plant		FooDB	31437929
Plant	Mangifera indica	FooDB	31437929
Plant	Illicium verum	FooDB	31437929
Plant	Helianthus annuus	FooDB	31437929
Plant	Ribes nigrum	FooDB	31437929
Plant	Chamaemelum nobile	FooDB	31437929
Plant	Auricularia auricula-judae	FooDB	31437929
Plant	Zingiber officinale	FooDB	31437929
Plant	Laurus nobilis	FooDB	31437929
Plant	Petroselinum crispum	FooDB	31437929
Plant	Juglans ailanthifolia	FooDB	31437929
Plant	Attalea speciosa	FooDB	31437929
Plant	Polygonum alpinum	FooDB	31437929
Plant	Pisum sativum	FooDB	31437929
Plant	Hippophae rhamnoides	FooDB	31437929
Plant	Melissa officinalis	FooDB	31437929
Plant	Pediomelum esculentum	FooDB	31437929
Plant	Auricularia polytricha	FooDB	31437929
Plant	Brassica juncea	FooDB	31437929
Plant	Vaccinium corymbosum	FooDB	31437929
Plant	Camellia oleifera	FooDB	31437929
Plant	Chrysanthemum coronarium	FooDB	31437929
Plant	Eleocharis dulcis	FooDB	31437929
Plant	Actinidia chinensis	FooDB	31437929
Plant	Rubus arcticus	FooDB	31437929
Plant	Spinacia oleracea	FooDB	31437929
Plant	Carica papaya	FooDB	31437929
Plant	Thymus vulgaris	FooDB	31437929
Plant	Pimenta dioica	FooDB	31437929
Plant	Rumex articus	FooDB	31437929
Plant	Medicago sativa	FooDB	31437929
Plant	Hibiscus sabdariffa	FooDB	31437929
Plant	Agaricus bisporus	FooDB	31437929
Plant	Canarium ovatum	FooDB	31437929
Plant	Ribes aureum var. villosum	FooDB	31437929
Plant	Vigna mungo	FooDB	31437929
Plant	Benincasa hispida	FooDB	31437929
Plant	Cajanus cajan	FooDB	31437929
Plant	Armoracia rusticana	FooDB	31437929
Plant	Origanum majorana	FooDB	31437929
Plant	Cucurbita pepo var. cylindrica	FooDB	31437929
Plant	Prunus persica	FooDB	31437929
Plant	Eruca vesicaria ssp. sativa	FooDB	31437929
Plant	Juglans cinerea	FooDB	31437929
Plant	Vaccinium macrocarpon	FooDB	31437929
Plant	Brassica oleracea var. gongylodes	FooDB	31437929
Plant	Brassica oleracea var. gemmifera	FooDB	31437929
Plant	Foeniculum vulgare	FooDB	31437929
Plant	Arctium lappa	FooDB	31437929
Plant	Phoenix dactylifera	FooDB	31437929
Plant	Metroxylon sagu	FooDB	31437929
Plant	Artocarpus altilis	FooDB	31437929
Plant	Vitis rotundifolia	FooDB	31437929
Plant	Psidium cattleianum	FooDB	31437929
Plant	Cyathea	FooDB	31437929
Plant	Vigna unguiculata	FooDB	31437929
Plant	Brosimum alicastrum	FooDB	31437929
Plant	Cynara scolymus	FooDB	31437929
Plant	Castanea mollissima	FooDB	31437929
Plant	Rosmarinus officinalis	FooDB	31437929
Plant	Lentinus edodes	FooDB	31437929
Plant		FooDB	31437929
Plant	Prunus cerasus	FooDB	31437929
Plant	Citrus x paradisi	FooDB	31437929
Plant	Morus	FooDB	31437929
Plant	Ficus carica	FooDB	31437929
Plant	Vitis labrusca	FooDB	31437929
Plant	Lepidium sativum	FooDB	31437929
Plant	Phytolacca americana	FooDB	31437929
Plant	Helianthus tuberosus	FooDB	31437929
Plant	Cucumis metuliferus	FooDB	31437929
Plant	Myrica	FooDB	31437929
Plant	Grifola frondosa	FooDB	31437929
Plant	Beta vulgaris var. rubra	FooDB	31437929
Plant	Nephelium lappaceum	FooDB	31437929
Plant	Tetragonia tetragonioides	FooDB	31437929
Plant	Artemisia vulgaris	FooDB	31437929
Plant	Castanea crenata	FooDB	31437929
Plant	Quercus	FooDB	31437929
Plant	Corylus avellana	FooDB	31437929
Plant	Vaccinium angustifolium	FooDB	31437929
Plant	Litchi chinensis	FooDB	31437929
Plant	Physalis	FooDB	31437929
Plant	Malpighia emarginata	FooDB	31437929
Plant	Thelesperma	FooDB	31437929
Plant	Juglans regia	FooDB	31437929
Plant	Trigonella foenum-graecum	FooDB	31437929
Plant	Chamerion angustifolium	FooDB	31437929
Plant	Brassica oleracea var. sabauda	FooDB	31437929
Plant	Vaccinium elliottii	FooDB	31437929
Plant	Brassica napus	FooDB	31437929
Plant		FooDB	31437929
Plant	Levisticum officinale	FooDB	31437929
Plant	Asparagus officinalis	FooDB	31437929
Plant	Ziziphus zizyphus	FooDB	31437929
Plant	Dimocarpus longan	FooDB	31437929
Plant	Salvia hispanica	FooDB	31437929
Plant	Citrus aurantiifolia	FooDB	31437929
Plant	Cynara cardunculus	FooDB	31437929
Plant	Pangium edule	FooDB	31437929
Plant	Matricaria recutita	FooDB	31437929
Plant	Lactuca sativa	FooDB	31437929
Plant	Pimpinella anisum	FooDB	31437929
Plant	Allium	FooDB	31437929
Plant	Artemisia dracunculus	FooDB	31437929
Plant	Brassica oleracea var. viridis	FooDB	31437929
Plant	Agave	FooDB	31437929
Plant	Hedysarum alpinum	FooDB	31437929
Plant	Vitellaria paradoxa	FooDB	31437929
Plant	Eragrostis tef	FooDB	31437929
Plant	Vigna aconitifolia	FooDB	31437929
Plant	Pistacia vera	FooDB	31437929
Plant	Diospyros	FooDB	31437929
Plant	Amaranthus	FooDB	31437929
Plant	Mammea americana	FooDB	31437929
Plant	Punica granatum	FooDB	31437929
Plant	Malus pumila	FooDB	31437929
Plant	Annona squamosa	FooDB	31437929
Plant	Gossypium	FooDB	31437929
Plant	Brassica alboglabra	FooDB	31437929
Plant	Apium graveolens var. dulce	FooDB	31437929
Plant	Beta vulgaris	FooDB	31437929
Plant	Xanthosoma sagittifolium	FooDB	31437929
Plant	Basella alba	FooDB	31437929
Plant	Capsicum baccatum var. baccatum	FooDB	31437929
Plant	Vitis	FooDB	31437929
Plant	Citrus latifolia	FooDB	31437929
Plant	Byrsonima crassifolia	FooDB	31437929
Plant	Capsicum pubescens	FooDB	31437929
Plant		FooDB	31437929
Plant	Carya illinoinensis	FooDB	31437929
Plant	Crateva religiosa	FooDB	31437929
Plant	Vitis aestivalis	FooDB	31437929
Plant	Eugenia javanica	FooDB	31437929
Plant	Mentha arvensis	FooDB	31437929
Plant	Cucumis sativus	FooDB	31437929
Plant	Vaccinium stamineum	FooDB	31437929
Plant		FooDB	31437929
Plant	Brassica rapa var. chinensis	FooDB	31437929
Plant	Cinnamomum aromaticum	FooDB	31437929
Plant	Psophocarpus tetragonolobus	FooDB	31437929
Plant	Ribes rubrum	FooDB	31437929
Plant	Portulaca oleracea	FooDB	31437929
Plant	Ipomoea batatas	FooDB	31437929
Plant	Solanum lycopersicum var. cerasiforme	FooDB	31437929
Plant	Allium ampeloprasum	FooDB	31437929
Plant	Chenopodium album	FooDB	31437929
Plant	Grataegosorbus mitschurinii	FooDB	31437929
Plant	Pastinaca sativa	FooDB	31437929
Plant	Cucurbita maxima	FooDB	31437929
Plant	Sechium edule	FooDB	31437929
Plant	Brassica oleracea	FooDB	31437929
Plant	Diospyros virginiana	FooDB	31437929
Plant	Origanum x majoricum	FooDB	31437929
Plant	Rumex	FooDB	31437929
Plant	Lactuca sativa l. var. longifolia	FooDB	31437929
Plant	Rubus x loganobaccus	FooDB	31437929
Plant	Tragopogon porrifolius	FooDB	31437929
Plant	Allium ascalonicum	FooDB	31437929
Plant	Citrullus lanatus var. fistulosus	FooDB	31437929
Plant	Rubus chamaemorus	FooDB	31437929
Plant	Amelanchier alnifolia	FooDB	31437929
Plant	Eugenia uniflora	FooDB	31437929
Plant	Taraxacum officinale	FooDB	31437929
Plant	Annona reticulata	FooDB	31437929
Plant	Curcuma longa	FooDB	31437929
Plant	Sesbania bispinosa	FooDB	31437929
Plant	Elettaria cardamomum	FooDB	31437929
Plant	Ribes x nidigrolaria	FooDB	31437929
Plant	Ananas comosus	FooDB	31437929
Plant	Persea americana	FooDB	31437929
Plant	Garcinia mangostana	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
Human Blood	Detected and Quantified	20				uM	Adult (>18 years old)	Male	Thymidine phosphorylase deficiency	HMDB	20151198
Human Urine	Detected and Quantified	51				umol/mmol creatinine	Adult (>18 years old)	Male	Thymidine phosphorylase deficiency	HMDB	20151198
Human Blood	Detected and Quantified	<0.1				uM	Adult (>18 years old)	Not Specified	Normal	HMDB	20151198
Human Urine	Detected and Quantified	<0.3				umol/mmol creatinine	Infant (0-1 year old)	Both	Normal	HMDB	30817767
Human Urine	Detected and Quantified	<1				umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	HMDB	20151198
Human Cerebrospinal fluid (csf)	Detected and Quantified			0	0.1	uM	Adult (>18 years old)	Both	Normal	HMDB	6656991
Human Blood	Detected and Quantified	0.052		0.049	0.056	uM	Adult (>18 years old)	Both	Normal	HMDB	15866500
Human Blood	Detected and Quantified	0.200		0.100	0.300	uM	Adult (>18 years old)	Both	Normal	HMDB	6656991
Human Blood	Detected and Quantified	0.6	0.6			uM	Adult (>18 years old)	Both	Normal	HMDB	7877593
Human Urine	Detected and Quantified	1.00		0.00	2.00	umol/mmol creatinine	Adult (>18 years old)	Both	Normal	HMDB	16613999
Human Urine	Detected and Quantified	1.195				umol/mmol creatinine	Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)
Human Urine	Detected and Quantified			0	2	umol/mmol creatinine	Children (1 - 18 years old)	Both	Normal	HMDB	BC Children's Hospital Biochemical Genetics Lab
Human Bladder	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Bone marrow	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Intestine	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Leukocyte	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Neuron	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Pancreas	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Placenta	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Prostate	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Skeletal muscle	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Testis	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Feces	Detected but not Quantified						Children (6 - 18 years old)	Not Specified	Normal	HMDB	27609529
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	27543620
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	25037050
Human Feces	Detected but not Quantified						Adult (>18 years old)	Both	Normal	HMDB	29808030

External Links

HMDB ID

HMDB0000012

DrugBank ID

DB02256

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

16450

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Huong PL, Kolk AH, Eggelte TA, Verstijnen CP, Gilis H, Hendriks JT: Measurement of antigen specific lymphocyte proliferation using 5-bromo-deoxyuridine incorporation. An easy and low cost alternative to radioactive thymidine incorporation. J Immunol Methods. 1991 Jul 5;140(2):243-8. doi: 10.1016/0022-1759(91)90377-r. [PubMed:1906076 ]
Remacha A, Barcelo MJ, Pastor M, Ubeda J, Espadaler M, Gimferrer E: The deoxyuridine suppression test in peripheral lymphocytes. Eur J Haematol. 1990 Mar;44(3):196-200. doi: 10.1111/j.1600-0609.1990.tb00376.x. [PubMed:2328792 ]
Kanazawa S, Herbert V: Detection of folate deficiency in alcoholism using the peripheral blood lymphocyte deoxyuridine suppression test. J Nutr Sci Vitaminol (Tokyo). 1986 Jun;32(3):251-7. doi: 10.3177/jnsv.32.251. [PubMed:3761048 ]
Reidy JA: Deoxyuridine increases folate-sensitive fragile site expression in human lymphocytes. Am J Med Genet. 1987 Jan;26(1):1-5. doi: 10.1002/ajmg.1320260102. [PubMed:3812550 ]
Eells JT, Spector R: Purine and pyrimidine base and nucleoside concentrations in human cerebrospinal fluid and plasma. Neurochem Res. 1983 Nov;8(11):1451-7. doi: 10.1007/BF00965000. [PubMed:6656991 ]
Di Stefano G, Busi C, Derenzini M, Trere D, Fiume L: Conjugation of 5-fluoro-2'-deoxyuridine with lactosaminated poly-l-lysine to reduce extrahepatic toxicity in the treatment of hepatocarcinomas. Ital J Gastroenterol Hepatol. 1998 Apr;30(2):173-7. [PubMed:9675653 ]
Zittoun J, Zittoun R: Modern clinical testing strategies in cobalamin and folate deficiency. Semin Hematol. 1999 Jan;36(1):35-46. [PubMed:9930567 ]
Galanis E, Goldberg R, Reid J, Atherton P, Sloan J, Pitot H, Rubin J, Adjei AA, Burch P, Safgren SL, Witzig TE, Ames MM, Erlichman C: Phase I trial of sequential administration of raltitrexed (Tomudex) and 5-iodo-2'-deoxyuridine (IdUrd). Ann Oncol. 2001 May;12(5):701-7. doi: 10.1023/a:1011182123545. [PubMed:11432631 ]
Fairbanks LD, Marinaki AM, Carrey EA, Hammans SR, Duley JA: Deoxyuridine accumulation in urine in thymidine phosphorylase deficiency (MNGIE). J Inherit Metab Dis. 2002 Nov;25(7):603-4. doi: 10.1023/a:1022007827133. [PubMed:12638947 ]
Li KM, Rivory LP, Clarke SJ: Rapid quantitation of plasma 2'-deoxyuridine by high-performance liquid chromatography/atmospheric pressure chemical ionization mass spectrometry and its application to pharmacodynamic studies in cancer patients. J Chromatogr B Analyt Technol Biomed Life Sci. 2005 Jun 5;820(1):121-30. doi: 10.1016/j.jchromb.2005.03.008. Epub 2005 Apr 19. [PubMed:15866500 ]
Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762. [PubMed:19212411 ]
Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
Akhrem, A.A. et al. (1979). Akhrem, A.A. et al., Org. Magn. Reson., 1979, 12, 247, (cmr). Org. Magn. Reson..
Charles J. Pouchert (1992). Aldrich Library of 13C and 1H FT NMR Spectra, 1992, 3, 374B, (nmr). Aldrich Chemical.
Charles J. Pouchert (1985). Aldrich Library of FT-IR Spectra, 1st edn., 1985, 2, 816A, (ir). Aldrich Chemical Company.
Barr, P.J. et al. (1980). Barr, P.J. et al., Tetrahedron, 1980, 36, 1269, (cryst struct). Tetrahedron.
Dematte, N. et al. (1986). Dematte, N. et al., Comp. Biochem. Physiol., B: Comp. Biochem., 1986, 84, 11, (isol, acid). Comp. Biochem..
Fox, J.J. et al. (1959). Fox, J.J. et al., Adv. Carbohydr. Chem., 1959, 14, 283, (rev). Adv. Carbohydr. Chem.
Hruska, F.E. et al. (1974). Hruska, F.E. et al., Can. J. Chem., 1974, 52, 497, (conformn, pmr). Can. J. Chem..
Kikugawa, K. et al. (1969). Kikugawa, K. et al., Chem. Pharm. Bull., 1969, 17, 785, (synth, deriv). Chem. Pharm. Bull..
Komori, T. et al. (1980). Komori, T. et al., Annalen, 1980, 653-668, (isol). Annalen.
Lidgren, G. et al. (1988). Lidgren, G. et al., J. Nat. Prod., 1988, 51, 1277-1280, (2'-Deoxy-3-methyluridine). J. Nat. Prod..
Ludwig, J. et al. (1982). Ludwig, J. et al., Synthesis, 1982, 32-34, (5'-phosphate). Synthesis.
Rahman, A. et al. (1972). Rahman, A. et al., Acta Cryst. B, 1972, 28, 2260, (cryst struct). Acta Cryst..
Rimerman, R.A. et al. (1993). Rimerman, R.A. et al., J. Chromatogr., B: Biomed. Appl., 1993, 619, 29-35, (5'-triphosphate). J. Chromatogr..
Sakema, S. et al. (1985). Sakema, S. et al., Comp. Biochem. Physiol., B: Comp. Biochem., 1985, 82, 107-109, (isol). Comp. Biochem..
Schinazi, R.F. et al. (1978). Schinazi, R.F. et al., J. Med. Chem., 1978, 21, 1141, (synth, acid). J. Med. Chem..
Sprecher, C.A. et al. (1977). Sprecher, C.A. et al., Biopolymers, 1977, 16, 2243, (cd). Biopolymers.
J. G. Moffatt and K. E. Pfitzner (1966). U.S. Pat., 1966, 3 280 104, CA, 66, 38207y. U.S. Pat..

Showing metabocard for Deoxyuridine (MMDBc0000324)

MOL for #<Metabolite:0x00007f5a59542f08>

3D MOL for #<Metabolite:0x00007f5a59542f08>

3D SDF for #<Metabolite:0x00007f5a59542f08>

3D-SDF for #<Metabolite:0x00007f5a59542f08>

PDB for #<Metabolite:0x00007f5a59542f08>

3D PDB for #<Metabolite:0x00007f5a59542f08>

SMILES for #<Metabolite:0x00007f5a59542f08>

INCHI for #<Metabolite:0x00007f5a59542f08>

Structure for #<Metabolite:0x00007f5a59542f08>

3D Structure for #<Metabolite:0x00007f5a59542f08>