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Showing metabocard for Methylthiouracil (HMDB0254667)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:03:13 UTC
Update Date2021-09-26 23:08:48 UTC
HMDB IDHMDB0254667
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylthiouracil
DescriptionMethylthiouracil, also known as thimecil, 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. Based on a literature review very few articles have been published on Methylthiouracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylthiouracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylthiouracil 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 HMDB0254667 (Methylthiouracil)


  Mrv1572004191601072D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.0000    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
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3D MOL for HMDB0254667 (Methylthiouracil)

HMDB0254667
     RDKit          3D
Methylthiouracil
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2107   -0.5776    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.2437    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.0738    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    1.2857   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    2.5916   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.2588   -0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.0174   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.3692   -1.0603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.2384   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.2444    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.0813   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.3312    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8955    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    3.1006    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -2.7653    0.1539 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0254667 (Methylthiouracil)


  Mrv1572004191601072D          

  9  9  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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   -0.0000    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
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(O)=NC(S)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
HWGBHCRJGXAGEU-UHFFFAOYSA-N

> <FORMULA>
C5H6N2OS

> <MOLECULAR_WEIGHT>
142.18

> <EXACT_MASS>
142.020083995

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.880917530953031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-2-sulfanylpyrimidin-4-ol

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.2439910349999996

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.232830523512487

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57256169714043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08737027647752393

> <JCHEM_POLAR_SURFACE_AREA>
46.010000000000005

> <JCHEM_REFRACTIVITY>
37.56399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl thiouracil

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254667 (Methylthiouracil)

HMDB0254667
     RDKit          3D
Methylthiouracil
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.2107   -0.5776    0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -0.2437    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4190    1.0738    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    1.2857   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827    2.5916   -0.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    0.2588   -0.6789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -1.0174   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -2.3692   -1.0603 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.2384   -0.2307 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.2444    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.0813   -0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    0.3312    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8955    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    3.1006    0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -2.7653    0.1539 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  5 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0254667 (Methylthiouracil)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    3    4                                                       
CONECT    3    1    2    6                                                  
CONECT    4    2    7    8                                                  
CONECT    5    6    7    9                                                  
CONECT    6    3    5                                                       
CONECT    7    4    5                                                       
CONECT    8    4                                                            
CONECT    9    5                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0254667 (Methylthiouracil)

COMPND    HMDB0254667
HETATM    1  C1  UNL     1       2.211  -0.578   0.525  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.830  -0.244   0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.419   1.074   0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.891   1.286  -0.358  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.383   2.592  -0.436  1.00  0.00           O  
HETATM    6  N1  UNL     1      -1.697   0.259  -0.679  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.283  -1.017  -0.624  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.387  -2.369  -1.060  1.00  0.00           S  
HETATM    9  N2  UNL     1      -0.017  -1.238  -0.231  1.00  0.00           N  
HETATM   10  H1  UNL     1       2.130  -1.244   1.394  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.756  -1.081  -0.322  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.774   0.331   0.765  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.072   1.895   0.310  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.508   3.101   0.410  1.00  0.00           H  
HETATM   15  H6  UNL     1      -3.025  -2.765   0.154  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    9
CONECT    3    4   13
CONECT    4    5    6    6
CONECT    5   14
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   15
END
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SMILES for HMDB0254667 (Methylthiouracil)

CC1=CC(O)=NC(S)=N1
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INCHI for HMDB0254667 (Methylthiouracil)

InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
ThimecilKegg
6-Methyl-2-sulphanylidene-1H-pyrimidin-4-oneGenerator
6-Methyl-2-thiouracilMeSH
6-Methyl-2-sulphanylpyrimidin-4-olGenerator
Chemical FormulaC5H6N2OS
Average Molecular Weight142.18
Monoisotopic Molecular Weight142.020083995
IUPAC Name6-methyl-2-sulfanylpyrimidin-4-ol
Traditional Namemethyl thiouracil
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=NC(S)=N1
InChI Identifier
InChI=1S/C5H6N2OS/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
InChI KeyHWGBHCRJGXAGEU-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 location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.25ALOGPS
logP1.24ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.57ChemAxon
pKa (Strongest Basic)-0.087ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.01 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.56 m³·mol⁻¹ChemAxon
Polarizability13.88 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]+130.13130932474
DeepCCS[M-H]-126.39330932474
DeepCCS[M-2H]-163.79730932474
DeepCCS[M+Na]+139.10530932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+122.932859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-122.732859911
AllCCS[M+Na-2H]-124.932859911
AllCCS[M+HCOO]-127.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylthiouracilCC1=CC(O)=NC(S)=N12904.8Standard polar33892256
MethylthiouracilCC1=CC(O)=NC(S)=N11434.1Standard non polar33892256
MethylthiouracilCC1=CC(O)=NC(S)=N11697.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylthiouracil,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=NC(S[Si](C)(C)C)=N11549.9Semi standard non polar33892256
Methylthiouracil,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=NC(S[Si](C)(C)C)=N11570.1Standard non polar33892256
Methylthiouracil,2TMS,isomer #1CC1=CC(O[Si](C)(C)C)=NC(S[Si](C)(C)C)=N11878.3Standard polar33892256
Methylthiouracil,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=NC(S[Si](C)(C)C(C)(C)C)=N12003.0Semi standard non polar33892256
Methylthiouracil,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=NC(S[Si](C)(C)C(C)(C)C)=N12009.8Standard non polar33892256
Methylthiouracil,2TBDMS,isomer #1CC1=CC(O[Si](C)(C)C(C)(C)C)=NC(S[Si](C)(C)C(C)(C)C)=N12110.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7900000000-82e1b05915555648cd942021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylthiouracil GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil LC-ESI-QTOF , positive-QTOFsplash10-0006-0900000000-9b7f1392db0bf9036b8f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil LC-ESI-QTOF , positive-QTOFsplash10-004l-0900000000-0650770fffdba64eb7412017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 20V, Positive-QTOFsplash10-004l-0900000000-0650770fffdba64eb7412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 10V, Positive-QTOFsplash10-0006-0900000000-9b7f1392db0bf9036b8f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 15V, Negative-QTOFsplash10-0a4i-9100000000-763d46a24769cde484372021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 30V, Negative-QTOFsplash10-0a4i-9100000000-a37f0f61f50f24612e9a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 75V, Negative-QTOFsplash10-0a4i-9000000000-e858eafc5134f3cf550e2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 45V, Negative-QTOFsplash10-0a4i-9000000000-9dbe2a3f5fe857ae8d0b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Methylthiouracil 60V, Negative-QTOFsplash10-0a4i-9000000000-bce512b1a4b0621975572021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 10V, Positive-QTOFsplash10-0006-0900000000-235da2bf43e9f59d6bd62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 20V, Positive-QTOFsplash10-002f-4900000000-dc5affbad308691ae0662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 40V, Positive-QTOFsplash10-066r-9100000000-9992475cf5fe0376536d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 10V, Negative-QTOFsplash10-0006-2900000000-7d05055d2d51586c63162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 20V, Negative-QTOFsplash10-052f-9600000000-90508fafecfd1d986e762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 40V, Negative-QTOFsplash10-0a4i-9000000000-7c003bf96e24d1578a182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 10V, Positive-QTOFsplash10-0006-0900000000-c88f713037a7ff4647062021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 20V, Positive-QTOFsplash10-0006-9500000000-889b854273807340caa52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 40V, Positive-QTOFsplash10-0543-9000000000-90e84754804d311907522021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 10V, Negative-QTOFsplash10-0a4l-9400000000-81ac312a4e04f1d2f2e92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 20V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylthiouracil 40V, Negative-QTOFsplash10-0a4i-9000000000-286b63d3516de7d14a122021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 IDDB13644
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID580871
KEGG Compound IDC19265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylthiouracil
METLIN IDNot Available
PubChem Compound4161
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]