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Showing metabocard for 2-Thiouracil (HMDB0245323)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:24:21 UTC
Update Date2021-09-26 22:53:44 UTC
HMDB IDHMDB0245323
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Thiouracil
Description2-Thiouracil belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 2-Thiouracil is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Thiouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-thiouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Thiouracil is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245323 (2-Thiouracil)


  Mrv1652307171819472D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
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3D MOL for HMDB0245323 (2-Thiouracil)

HMDB0245323
     RDKit          3D
2-Thiouracil
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.8312   -1.8068    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.7492    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5419   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.5740   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    1.3035    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0501    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.2837    0.7653 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.9453    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -2.4380   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.7037   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    2.5667   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.5169   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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3D SDF for HMDB0245323 (2-Thiouracil)


  Mrv1652307171819472D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245323

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=NC(S)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

> <INCHI_KEY>
ZEMGGZBWXRYJHK-UHFFFAOYSA-N

> <FORMULA>
C4H4N2OS

> <MOLECULAR_WEIGHT>
128.15

> <EXACT_MASS>
128.004433931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.715589725679054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-sulfanylpyrimidin-4-ol

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.112620866

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.868431030721261

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593146176588085

> <JCHEM_PKA_STRONGEST_BASIC>
-0.05034713581748629

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
32.9725

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiouracil

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245323 (2-Thiouracil)

HMDB0245323
     RDKit          3D
2-Thiouracil
 12 12  0  0  0  0  0  0  0  0999 V2000
   -1.8312   -1.8068    0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9070   -0.7492    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071    0.5419   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3932    1.5740   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    1.3035    0.1316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3023    0.0501    0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -0.2837    0.7653 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.9453    0.4160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -2.4380   -0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676    0.7037   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    2.5667   -0.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.5169   -0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  7 12  1  0
M  END
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PDB for HMDB0245323 (2-Thiouracil)

HEADER    PROTEIN                                 17-JUL-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUL-18         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6    7                                                  
CONECT    4    5    6    8                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
CONECT    7    3                                                            
CONECT    8    4                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245323 (2-Thiouracil)

COMPND    HMDB0245323
HETATM    1  O1  UNL     1      -1.831  -1.807   0.172  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.907  -0.749   0.158  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.307   0.542  -0.125  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.393   1.574  -0.137  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.896   1.303   0.132  1.00  0.00           N  
HETATM    6  C4  UNL     1       1.302   0.050   0.409  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.042  -0.284   0.765  1.00  0.00           S  
HETATM    8  N2  UNL     1       0.396  -0.945   0.416  1.00  0.00           N  
HETATM    9  H1  UNL     1      -1.796  -2.438  -0.637  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.368   0.704  -0.335  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.744   2.567  -0.361  1.00  0.00           H  
HETATM   12  H4  UNL     1       3.709  -0.517  -0.457  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   12
END
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SMILES for HMDB0245323 (2-Thiouracil)

OC1=NC(S)=NC=C1
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INCHI for HMDB0245323 (2-Thiouracil)

InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Mercapto-4-pyrimidinolChEBI
2-Mercapto-pyrimidin-4-olChEBI
2-Thio-2,4-(1H,3H)-pyrimidinedioneChEBI
2-Thioxo-2,3-dihydro-1H-pyrimidin-4-oneChEBI
4-Hydroxy-2-pyrimidinethiolChEBI
2-ThiouracilChEBI
Chemical FormulaC4H4N2OS
Average Molecular Weight128.15
Monoisotopic Molecular Weight128.004433931
IUPAC Name2-sulfanylpyrimidin-4-ol
Traditional Namethiouracil
CAS Registry NumberNot Available
SMILES
OC1=NC(S)=NC=C1
InChI Identifier
InChI=1S/C4H4N2OS/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
InChI KeyZEMGGZBWXRYJHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentPyrimidones
Alternative Parents
Substituents
  • 2-thiopyrimidine
  • Pyrimidinethione
  • Thiopyrimidine
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Thiourea
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.66ALOGPS
logP1.11ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-0.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.97 m³·mol⁻¹ChemAxon
Polarizability11.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+124.93530932474
DeepCCS[M-H]-122.24730932474
DeepCCS[M-2H]-158.73330932474
DeepCCS[M+Na]+133.63830932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+120.632859911
AllCCS[M+NH4]+130.032859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-120.232859911
AllCCS[M+Na-2H]-122.832859911
AllCCS[M+HCOO]-125.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ThiouracilOC1=NC(S)=NC=C12965.8Standard polar33892256
2-ThiouracilOC1=NC(S)=NC=C11443.1Standard non polar33892256
2-ThiouracilOC1=NC(S)=NC=C11680.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Thiouracil,2TMS,isomer #1C[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C)=N11507.5Semi standard non polar33892256
2-Thiouracil,2TMS,isomer #1C[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C)=N11478.5Standard non polar33892256
2-Thiouracil,2TMS,isomer #1C[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C)=N11825.3Standard polar33892256
2-Thiouracil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C(C)(C)C)=N11968.8Semi standard non polar33892256
2-Thiouracil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C(C)(C)C)=N11927.9Standard non polar33892256
2-Thiouracil,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=NC(S[Si](C)(C)C(C)(C)C)=N12063.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9500000000-eab1e76e208a04d8b7fd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Thiouracil GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Thiouracil 75V, Negative-QTOFsplash10-0a4i-9000000000-acdbd4788bf0a434a52c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Thiouracil 45V, Negative-QTOFsplash10-0a4i-9100000000-cf0c5c9572f71b6eba5a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Thiouracil 90V, Negative-QTOFsplash10-0a4i-9000000000-e858eafc5134f3cf550e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Thiouracil 60V, Negative-QTOFsplash10-0a4i-9000000000-a9c898b892745c0b70b92021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Thiouracil 15V, Negative-QTOFsplash10-0a4i-9100000000-0b1ce3785921376f20432021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 10V, Positive-QTOFsplash10-004i-1900000000-9f8f024f81f98f1dacd92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 20V, Positive-QTOFsplash10-0200-5900000000-bfe6b77986d2dc386f6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 40V, Positive-QTOFsplash10-0zfr-9100000000-dd5f9ddda2ca38e60d992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 10V, Negative-QTOFsplash10-004i-2900000000-1567016105ab4feedcca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 20V, Negative-QTOFsplash10-0a4i-9100000000-5eafaa36245c36c5843a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 40V, Negative-QTOFsplash10-0a4i-9000000000-224f2c04cb80f93428802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 10V, Positive-QTOFsplash10-004i-0900000000-2252c6ccc6fb51a357672021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 20V, Positive-QTOFsplash10-004i-2900000000-eb3c19358cb565f649a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 40V, Positive-QTOFsplash10-0ktf-9000000000-9cd8b260d0485d9775e22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 10V, Negative-QTOFsplash10-056r-6900000000-bb457639aeb6adf3e6e42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 20V, Negative-QTOFsplash10-0a4i-9200000000-5b76794ce1539b20b5522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Thiouracil 40V, Negative-QTOFsplash10-0a4i-9000000000-4de757fe428d108bdf7d2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID1066108
KEGG Compound IDC19304
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThiouracil
METLIN IDNot Available
PubChem Compound1586
PDB IDNot Available
ChEBI ID348530
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]