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Showing metabocard for Methylurea (HMDB0254670)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:03:24 UTC
Update Date2022-09-22 17:44:25 UTC
HMDB IDHMDB0254670
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethylurea
DescriptionN-methyl urea, also known as monomethylurea, belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group. N-methyl urea is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on N-methyl urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methylurea 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 HMDB0254670 (Methylurea)


  Mrv0541 05041408332D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for HMDB0254670 (Methylurea)

HMDB0254670
     RDKit          3D
Methylurea
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5829   -0.1842    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.1846    0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    0.2039   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.3140   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.9894   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.2861    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.2801    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.2120   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.4160    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.3114   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.4624   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
M  END
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3D SDF for HMDB0254670 (Methylurea)


  Mrv0541 05041408332D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254670

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)

> <INCHI_KEY>
XGEGHDBEHXKFPX-UHFFFAOYSA-N

> <FORMULA>
C2H6N2O

> <MOLECULAR_WEIGHT>
74.0818

> <EXACT_MASS>
74.048012824

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
7.0873336018898785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylcarbamimidic acid

> <ALOGPS_LOGP>
-1.13

> <JCHEM_LOGP>
-0.9506080138973042

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.975673098830232

> <JCHEM_PKA_STRONGEST_BASIC>
10.14091726300682

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
28.9759

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylharnstoff

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0254670 (Methylurea)

HMDB0254670
     RDKit          3D
Methylurea
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.5829   -0.1842    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    0.1846    0.7246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8261    0.2039   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4236    1.3140   -0.2519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2780   -0.9894   -0.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -1.2861    0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.2801    0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.2120   -1.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.4160    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961    1.3114   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -1.4624   -0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
M  END
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PDB for HMDB0254670 (Methylurea)

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-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  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    4    5                                                  
CONECT    3    2                                                            
CONECT    4    1    2                                                       
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0254670 (Methylurea)

COMPND    HMDB0254670
HETATM    1  C1  UNL     1       1.583  -0.184   0.018  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.352   0.185   0.725  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.826   0.204  -0.053  1.00  0.00           C  
HETATM    4  N2  UNL     1      -1.424   1.314  -0.252  1.00  0.00           N  
HETATM    5  O1  UNL     1      -1.278  -0.989  -0.565  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.678  -1.286   0.012  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.452   0.280   0.523  1.00  0.00           H  
HETATM    8  H3  UNL     1       1.520   0.212  -1.026  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.365   0.416   1.743  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.296   1.311  -0.831  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.126  -1.462  -0.293  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9
CONECT    3    4    4    5
CONECT    4   10
CONECT    5   11
END
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SMILES for HMDB0254670 (Methylurea)

CNC(O)=N
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INCHI for HMDB0254670 (Methylurea)

InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl ureaChEBI
MonomethylureaChEBI
MethylureaKegg
Chemical FormulaC2H6N2O
Average Molecular Weight74.0818
Monoisotopic Molecular Weight74.048012824
IUPAC NameN-methylcarbamimidic acid
Traditional Namemethylharnstoff
CAS Registry NumberNot Available
SMILES
CNC(O)=N
InChI Identifier
InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)
InChI KeyXGEGHDBEHXKFPX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP-1.1ALOGPS
logP-0.95ChemAxon
logS-0.75ALOGPS
pKa (Strongest Acidic)8.98ChemAxon
pKa (Strongest Basic)10.14ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.98 m³·mol⁻¹ChemAxon
Polarizability7.09 ųChemAxon
Number of Rings0ChemAxon
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]+119.20330932474
DeepCCS[M-H]-117.30830932474
DeepCCS[M-2H]-152.61530932474
DeepCCS[M+Na]+126.77930932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.532859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-134.532859911
AllCCS[M+HCOO]-140.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MethylureaCNC(O)=N2094.4Standard polar33892256
MethylureaCNC(O)=N1078.8Standard non polar33892256
MethylureaCNC(O)=N1201.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methylurea,2TMS,isomer #1CN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1230.2Semi standard non polar33892256
Methylurea,2TMS,isomer #1CN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1159.5Standard non polar33892256
Methylurea,2TMS,isomer #1CN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1556.2Standard polar33892256
Methylurea,2TMS,isomer #2CNC(=N[Si](C)(C)C)O[Si](C)(C)C1220.9Semi standard non polar33892256
Methylurea,2TMS,isomer #2CNC(=N[Si](C)(C)C)O[Si](C)(C)C1114.2Standard non polar33892256
Methylurea,2TMS,isomer #2CNC(=N[Si](C)(C)C)O[Si](C)(C)C1667.7Standard polar33892256
Methylurea,2TMS,isomer #3CN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1302.4Semi standard non polar33892256
Methylurea,2TMS,isomer #3CN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1153.0Standard non polar33892256
Methylurea,2TMS,isomer #3CN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1455.5Standard polar33892256
Methylurea,3TMS,isomer #1CN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1265.6Semi standard non polar33892256
Methylurea,3TMS,isomer #1CN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1215.0Standard non polar33892256
Methylurea,3TMS,isomer #1CN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1328.2Standard polar33892256
Methylurea,2TBDMS,isomer #1CN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1652.3Semi standard non polar33892256
Methylurea,2TBDMS,isomer #1CN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1557.0Standard non polar33892256
Methylurea,2TBDMS,isomer #1CN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1762.3Standard polar33892256
Methylurea,2TBDMS,isomer #2CNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1610.7Semi standard non polar33892256
Methylurea,2TBDMS,isomer #2CNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1464.6Standard non polar33892256
Methylurea,2TBDMS,isomer #2CNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1770.9Standard polar33892256
Methylurea,2TBDMS,isomer #3CN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1664.2Semi standard non polar33892256
Methylurea,2TBDMS,isomer #3CN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1532.8Standard non polar33892256
Methylurea,2TBDMS,isomer #3CN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1691.7Standard polar33892256
Methylurea,3TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1879.8Semi standard non polar33892256
Methylurea,3TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1849.7Standard non polar33892256
Methylurea,3TBDMS,isomer #1CN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1706.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-00al-9000000000-4d57b132f340d1eae0482021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methylurea GC-MS (TBDMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 10V, Positive-QTOFsplash10-004i-9000000000-c0738ac1a1e0869426332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 20V, Positive-QTOFsplash10-057i-9000000000-5393fba787141ee00cf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 40V, Positive-QTOFsplash10-0a4l-9000000000-d3dbcae12287ab3995412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 10V, Negative-QTOFsplash10-00e9-9000000000-f6bcc700d161e5898db92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 20V, Negative-QTOFsplash10-0006-9000000000-9c1ea6792038a55b96652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 40V, Negative-QTOFsplash10-0006-9000000000-3d7b02ca7f60cc05602a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 10V, Positive-QTOFsplash10-056r-9000000000-d9312c2132cee52214a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 20V, Positive-QTOFsplash10-0a4i-9000000000-36d9c030937c512782482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 40V, Positive-QTOFsplash10-0a4l-9000000000-bec14b3c8d81e235e3d52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 10V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 20V, Negative-QTOFsplash10-0006-9000000000-185ba9c0c0c20aab7f0b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methylurea 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR13C NMR Spectrum (1D, 300 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 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 NMR13C NMR Spectrum (1D, 600 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, 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 NMR1H NMR Spectrum (1D, 800 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, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart 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 ID11227
KEGG Compound IDC16363
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID44383
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 ]