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Showing metabocard for Ethylurea (HMDB0252088)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 09:46:07 UTC
Update Date2021-09-26 23:04:28 UTC
HMDB IDHMDB0252088
Secondary Accession NumbersNone
Metabolite Identification
Common NameEthylurea
DescriptionEthylurea 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. Based on a literature review a significant number of articles have been published on Ethylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylurea 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 HMDB0252088 (Ethylurea)


  Mrv1572004191602302D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0252088 (Ethylurea)

HMDB0252088
     RDKit          3D
Ethylurea
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.7271    0.2695    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.6993   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.2002   -0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.1240   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.8293    0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    1.4116   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.4064    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.1604    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.2498    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.0856   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.5683    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.0350   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.6500    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.7665    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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3D SDF for HMDB0252088 (Ethylurea)


  Mrv1572004191602302D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252088

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)

> <INCHI_KEY>
RYECOJGRJDOGPP-UHFFFAOYSA-N

> <FORMULA>
C3H8N2O

> <MOLECULAR_WEIGHT>
88.11

> <EXACT_MASS>
88.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.079941613796818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylcarbamimidic acid

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.4975721289926085

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6307857729514428

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000001111623

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
33.724500000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-ethylcarbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0252088 (Ethylurea)

HMDB0252088
     RDKit          3D
Ethylurea
 14 13  0  0  0  0  0  0  0  0999 V2000
    1.7271    0.2695    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.6993   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670   -0.2002   -0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    0.1240   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0564   -0.8293    0.2655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    1.4116   -0.3195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    0.4064    1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.1604    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    1.2498    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.0856   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815   -1.5683    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596   -0.0350   -2.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9712   -0.6500    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.7665    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  6 14  1  0
M  END
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PDB for HMDB0252088 (Ethylurea)

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       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.310  -1.334   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       2.310   1.334   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    5                                                       
CONECT    3    4    5    6                                                  
CONECT    4    3                                                            
CONECT    5    2    3                                                       
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0252088 (Ethylurea)

COMPND    HMDB0252088
HETATM    1  C1  UNL     1       1.727   0.270   0.579  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.994  -0.699  -0.281  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.167  -0.200  -0.954  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.398   0.124  -0.316  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.056  -0.829   0.266  1.00  0.00           N  
HETATM    6  O1  UNL     1      -1.871   1.412  -0.320  1.00  0.00           O  
HETATM    7  H1  UNL     1       1.298   0.406   1.610  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.759  -0.160   0.773  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.843   1.250   0.080  1.00  0.00           H  
HETATM   10  H4  UNL     1       1.721  -1.086  -1.053  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.682  -1.568   0.385  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.160  -0.035  -2.007  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.971  -0.650   0.756  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.401   1.767   0.483  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12
CONECT    4    5    5    6
CONECT    5   13
CONECT    6   14
END
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SMILES for HMDB0252088 (Ethylurea)

CCNC(O)=N
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INCHI for HMDB0252088 (Ethylurea)

InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-ETHYLUREAMeSH
N-EthylcarbamimidateGenerator
Chemical FormulaC3H8N2O
Average Molecular Weight88.11
Monoisotopic Molecular Weight88.063662886
IUPAC NameN-ethylcarbamimidic acid
Traditional NameN-ethylcarbamimidic acid
CAS Registry NumberNot Available
SMILES
CCNC(O)=N
InChI Identifier
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
InChI KeyRYECOJGRJDOGPP-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 DescriptorsNot Available
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-0.63ALOGPS
logP-1.5ChemAxon
logS-0.95ALOGPS
pKa (Strongest Acidic)0.63ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.72 m³·mol⁻¹ChemAxon
Polarizability9.08 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]+123.91830932474
DeepCCS[M-H]-122.02330932474
DeepCCS[M-2H]-157.40630932474
DeepCCS[M+Na]+131.81330932474
AllCCS[M+H]+124.232859911
AllCCS[M+H-H2O]+119.832859911
AllCCS[M+NH4]+128.332859911
AllCCS[M+Na]+129.532859911
AllCCS[M-H]-126.732859911
AllCCS[M+Na-2H]-131.532859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthylureaCCNC(O)=N2082.4Standard polar33892256
EthylureaCCNC(O)=N1037.5Standard non polar33892256
EthylureaCCNC(O)=N1258.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethylurea,2TMS,isomer #1CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1268.2Semi standard non polar33892256
Ethylurea,2TMS,isomer #1CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1213.2Standard non polar33892256
Ethylurea,2TMS,isomer #1CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C1579.8Standard polar33892256
Ethylurea,2TMS,isomer #2CCNC(=N[Si](C)(C)C)O[Si](C)(C)C1274.2Semi standard non polar33892256
Ethylurea,2TMS,isomer #2CCNC(=N[Si](C)(C)C)O[Si](C)(C)C1137.7Standard non polar33892256
Ethylurea,2TMS,isomer #2CCNC(=N[Si](C)(C)C)O[Si](C)(C)C1708.0Standard polar33892256
Ethylurea,2TMS,isomer #3CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1373.1Semi standard non polar33892256
Ethylurea,2TMS,isomer #3CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1180.8Standard non polar33892256
Ethylurea,2TMS,isomer #3CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C1504.1Standard polar33892256
Ethylurea,3TMS,isomer #1CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1305.1Semi standard non polar33892256
Ethylurea,3TMS,isomer #1CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1284.9Standard non polar33892256
Ethylurea,3TMS,isomer #1CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1368.7Standard polar33892256
Ethylurea,2TBDMS,isomer #1CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1708.9Semi standard non polar33892256
Ethylurea,2TBDMS,isomer #1CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1618.2Standard non polar33892256
Ethylurea,2TBDMS,isomer #1CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1801.4Standard polar33892256
Ethylurea,2TBDMS,isomer #2CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1655.2Semi standard non polar33892256
Ethylurea,2TBDMS,isomer #2CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1498.8Standard non polar33892256
Ethylurea,2TBDMS,isomer #2CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1813.0Standard polar33892256
Ethylurea,2TBDMS,isomer #3CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1750.3Semi standard non polar33892256
Ethylurea,2TBDMS,isomer #3CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1594.6Standard non polar33892256
Ethylurea,2TBDMS,isomer #3CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1750.0Standard polar33892256
Ethylurea,3TBDMS,isomer #1CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1931.7Semi standard non polar33892256
Ethylurea,3TBDMS,isomer #1CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1866.4Standard non polar33892256
Ethylurea,3TBDMS,isomer #1CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1751.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9000000000-84b3c1f48fcd66505a7f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethylurea 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 - Ethylurea 10V, Positive-QTOFsplash10-000b-9000000000-b9522e5fd9d80c04e0682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 20V, Positive-QTOFsplash10-0002-9000000000-80efd0c914189226dc772016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 40V, Positive-QTOFsplash10-002g-9000000000-670617bae0f2e2eef6ad2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 10V, Negative-QTOFsplash10-0006-9000000000-3097c9bdd90fdb4347362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 20V, Negative-QTOFsplash10-0006-9000000000-944774135f18c1786df52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 40V, Negative-QTOFsplash10-0006-9000000000-03e9d4c48f9a08a3fc5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 10V, Positive-QTOFsplash10-0007-9000000000-1c860800a9087953bd642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 20V, Positive-QTOFsplash10-0006-9000000000-5722528913cade089df12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 40V, Positive-QTOFsplash10-0006-9000000000-a85e79ce1a32b27919a92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 10V, Negative-QTOFsplash10-0006-9000000000-4b0c5c8ad738e4b1b0762021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 20V, Negative-QTOFsplash10-0006-9000000000-84eb3e5809a04dcffddd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethylurea 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)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C 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 NMR1H NMR Spectrum (1D, 200 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 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 NMR13C NMR Spectrum (1D, 600 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, 700 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 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
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 IDC00018182
Chemspider ID11753
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12254
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 ]