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Showing metabocard for 6-Methyluracil (HMDB0247093)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:06:32 UTC
Update Date2022-09-22 17:44:20 UTC
HMDB IDHMDB0247093
Secondary Accession NumbersNone
Metabolite Identification
Common Name6-Methyluracil
Description6-methyluracil 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. 6-methyluracil 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 small amount of articles have been published on 6-methyluracil. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-methyluracil is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Methyluracil 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 HMDB0247093 (6-Methyluracil)


  Mrv0541 05101412582D          

  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 O   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 HMDB0247093 (6-Methyluracil)

HMDB0247093
     RDKit          3D
6-Methyluracil
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0900   -0.8933   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.2372   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.0154   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4072   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -1.1589    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.9153   -0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.6596   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.0347   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.0832   -0.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.3257   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.6638    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.1481   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.0822    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.3307    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    3.5698   -1.0015 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 HMDB0247093 (6-Methyluracil)


  Mrv0541 05101412582D          

  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 O   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>
HMDB0247093

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)

> <INCHI_KEY>
SHVCSCWHWMSGTE-UHFFFAOYSA-N

> <FORMULA>
C5H6N2O2

> <MOLECULAR_WEIGHT>
126.1133

> <EXACT_MASS>
126.042927446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
11.703258746252219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylpyrimidine-2,4-diol

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.8472185336666664

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.171095953496664

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20589756485077

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6932806710454774

> <JCHEM_POLAR_SURFACE_AREA>
66.24000000000001

> <JCHEM_REFRACTIVITY>
31.535099999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylpyrimidine-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247093 (6-Methyluracil)

HMDB0247093
     RDKit          3D
6-Methyluracil
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.0900   -0.8933   -0.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -0.2372   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.0154   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176   -0.4072   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551   -1.1589    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.9153   -0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    1.6596   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.0347   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.0832   -0.5271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.3257   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681   -1.6638    0.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945   -0.1481   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524   -2.0822    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -1.3307    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    3.5698   -1.0015 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 HMDB0247093 (6-Methyluracil)

HEADER    PROTEIN                                 10-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   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       0.000   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   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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 HMDB0247093 (6-Methyluracil)

COMPND    HMDB0247093
HETATM    1  C1  UNL     1      -2.090  -0.893  -0.304  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.758  -0.237  -0.317  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.384  -1.015  -0.107  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.618  -0.407  -0.119  1.00  0.00           C  
HETATM    5  O1  UNL     1       2.755  -1.159   0.086  1.00  0.00           O  
HETATM    6  N1  UNL     1       1.662   0.915  -0.334  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.562   1.660  -0.536  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.698   3.035  -0.753  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.650   1.083  -0.527  1.00  0.00           N  
HETATM   10  H1  UNL     1      -2.360  -1.326  -1.297  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.168  -1.664   0.489  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.895  -0.148  -0.082  1.00  0.00           H  
HETATM   13  H4  UNL     1       0.252  -2.082   0.060  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.116  -1.331   1.033  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.125   3.570  -1.001  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 HMDB0247093 (6-Methyluracil)

CC1=CC(O)=NC(O)=N1
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INCHI for HMDB0247093 (6-Methyluracil)

InChI=1S/C5H6N2O2/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
6-Methyluracil, 14C-labeledMeSH
AWD-23-15MeSH
PseudothymineMeSH
MethacilMeSH
AWD 23-15MeSH
MethyluracilMeSH
Chemical FormulaC5H6N2O2
Average Molecular Weight126.1133
Monoisotopic Molecular Weight126.042927446
IUPAC Name6-methylpyrimidine-2,4-diol
Traditional Name6-methylpyrimidine-2,4-diol
CAS Registry NumberNot Available
SMILES
CC1=CC(O)=NC(O)=N1
InChI Identifier
InChI=1S/C5H6N2O2/c1-3-2-4(8)7-5(9)6-3/h2H,1H3,(H2,6,7,8,9)
InChI KeySHVCSCWHWMSGTE-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
  • Pyrimidone
  • Hydropyrimidine
  • Heteroaromatic compound
  • Vinylogous amide
  • Urea
  • Lactam
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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
logP0.19ALOGPS
logP0.85ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-0.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.54 m³·mol⁻¹ChemAxon
Polarizability11.7 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]+125.06330932474
DeepCCS[M-H]-121.43530932474
DeepCCS[M-2H]-158.88930932474
DeepCCS[M+Na]+133.90930932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-120.732859911
AllCCS[M+Na-2H]-123.032859911
AllCCS[M+HCOO]-125.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
6-MethyluracilCC1=CC(O)=NC(O)=N12650.2Standard polar33892256
6-MethyluracilCC1=CC(O)=NC(O)=N11352.9Standard non polar33892256
6-MethyluracilCC1=CC(O)=NC(O)=N11367.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8900000000-faf8c37410b4a44eef962021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6-Methyluracil GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 10V, Positive-QTOFsplash10-004i-0900000000-a586ea246b4d52f702ae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 20V, Positive-QTOFsplash10-0059-7900000000-335ec22bdd79ad35ef022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 40V, Positive-QTOFsplash10-014l-9200000000-c5ece5fdded023d972852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 10V, Negative-QTOFsplash10-004i-3900000000-e785327f63c417a273412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 20V, Negative-QTOFsplash10-000x-9200000000-73f37a6326e01970ebb62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 40V, Negative-QTOFsplash10-0006-9000000000-b7dec7cf6bbba03510052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 10V, Positive-QTOFsplash10-004i-1900000000-f9269be1dee3b8de28df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 20V, Positive-QTOFsplash10-000x-9000000000-a73d8296cd69325987f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 40V, Positive-QTOFsplash10-0006-9000000000-b533030babd6564cf8bb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 10V, Negative-QTOFsplash10-004i-6900000000-21d6178b9a7979b92d512021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 20V, Negative-QTOFsplash10-0006-9000000000-3e1a23515b303142d4a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 6-Methyluracil 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID11780
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID74733
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 ]