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Showing metabocard for 2,4-Difluoroaniline (HMDB0245451)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:31:07 UTC
Update Date2021-09-26 22:53:55 UTC
HMDB IDHMDB0245451
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,4-Difluoroaniline
Description2,4-Difluoroaniline belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on 2,4-Difluoroaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,4-difluoroaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,4-Difluoroaniline 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 HMDB0245451 (2,4-Difluoroaniline)


  Mrv1572004191603252D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0245451 (2,4-Difluoroaniline)

HMDB0245451
     RDKit          3D
2,4-Difluoroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2831    0.4030    0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.1308    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.1865    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.9789    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -0.2861   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.4608   -0.1122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.3335   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.1385   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -2.1628   -0.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.2200   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.2423    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.2004    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.8039    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -2.3442   -0.2757 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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3D SDF for HMDB0245451 (2,4-Difluoroaniline)


  Mrv1572004191603252D          

  9  9  0  0  0  0            999 V2000
    1.4289   -0.0000    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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245451

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

> <INCHI_KEY>
CEPCPXLLFXPZGW-UHFFFAOYSA-N

> <FORMULA>
C6H5F2N

> <MOLECULAR_WEIGHT>
129.11

> <EXACT_MASS>
129.039005491

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.489565733365286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-difluoroaniline

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.4297237346666665

> <ALOGPS_LOGS>
-1.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.981864126276296

> <JCHEM_PKA_STRONGEST_BASIC>
2.406518718710901

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
31.191200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-difluoroaniline

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245451 (2,4-Difluoroaniline)

HMDB0245451
     RDKit          3D
2,4-Difluoroaniline
 14 14  0  0  0  0  0  0  0  0999 V2000
    2.2831    0.4030    0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049    0.1308    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101    1.1865    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    0.9789    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -0.2861   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2268   -0.4608   -0.1122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893   -1.3335   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790   -1.1385   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -2.1628   -0.2046 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.2200   -0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    1.2423    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127    2.2004    0.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.8039    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -2.3442   -0.2757 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
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8  2  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
M  END
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PDB for HMDB0245451 (2,4-Difluoroaniline)

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       2.667  -0.000   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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    2    5    9                                                  
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0245451 (2,4-Difluoroaniline)

COMPND    HMDB0245451
HETATM    1  N1  UNL     1       2.283   0.403   0.087  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.905   0.131   0.031  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.010   1.187   0.126  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.354   0.979   0.077  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.881  -0.286  -0.067  1.00  0.00           C  
HETATM    6  F1  UNL     1      -3.227  -0.461  -0.112  1.00  0.00           F  
HETATM    7  C5  UNL     1      -0.989  -1.334  -0.161  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.379  -1.138  -0.113  1.00  0.00           C  
HETATM    9  F2  UNL     1       1.259  -2.163  -0.205  1.00  0.00           F  
HETATM   10  H1  UNL     1       2.989  -0.220  -0.363  1.00  0.00           H  
HETATM   11  H2  UNL     1       2.655   1.242   0.583  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.413   2.200   0.241  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.056   1.804   0.151  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.385  -2.344  -0.276  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    8   14
CONECT    8    9
END
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SMILES for HMDB0245451 (2,4-Difluoroaniline)

NC1=C(F)C=C(F)C=C1
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INCHI for HMDB0245451 (2,4-Difluoroaniline)

InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,4-Difluoroaniline hydrochlorideHMDB
Chemical FormulaC6H5F2N
Average Molecular Weight129.11
Monoisotopic Molecular Weight129.039005491
IUPAC Name2,4-difluoroaniline
Traditional Name2,4-difluoroaniline
CAS Registry NumberNot Available
SMILES
NC1=C(F)C=C(F)C=C1
InChI Identifier
InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
InChI KeyCEPCPXLLFXPZGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAniline and substituted anilines
Direct ParentAniline and substituted anilines
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Halobenzene
  • Fluorobenzene
  • Aryl halide
  • Aryl fluoride
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.53ALOGPS
logP1.43ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)19.98ChemAxon
pKa (Strongest Basic)2.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.19 m³·mol⁻¹ChemAxon
Polarizability10.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.93230932474
DeepCCS[M-H]-125.130932474
DeepCCS[M-2H]-162.57630932474
DeepCCS[M+Na]+138.11530932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.632859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-120.432859911
AllCCS[M+Na-2H]-122.632859911
AllCCS[M+HCOO]-125.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-DifluoroanilineNC1=C(F)C=C(F)C=C11578.7Standard polar33892256
2,4-DifluoroanilineNC1=C(F)C=C(F)C=C1940.7Standard non polar33892256
2,4-DifluoroanilineNC1=C(F)C=C(F)C=C1950.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Difluoroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(F)C=C1F1148.1Semi standard non polar33892256
2,4-Difluoroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(F)C=C1F1135.0Standard non polar33892256
2,4-Difluoroaniline,1TMS,isomer #1C[Si](C)(C)NC1=CC=C(F)C=C1F1227.9Standard polar33892256
2,4-Difluoroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C1205.7Semi standard non polar33892256
2,4-Difluoroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C1301.4Standard non polar33892256
2,4-Difluoroaniline,2TMS,isomer #1C[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C1236.2Standard polar33892256
2,4-Difluoroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1F1370.2Semi standard non polar33892256
2,4-Difluoroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1F1348.6Standard non polar33892256
2,4-Difluoroaniline,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC1=CC=C(F)C=C1F1429.4Standard polar33892256
2,4-Difluoroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C1661.0Semi standard non polar33892256
2,4-Difluoroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C1717.1Standard non polar33892256
2,4-Difluoroaniline,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C1=CC=C(F)C=C1F)[Si](C)(C)C(C)(C)C1550.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Difluoroaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8900000000-a5e0d5d30b450d20b5dd2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Difluoroaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 10V, Positive-QTOFsplash10-001i-0900000000-ba3aa2c6510e9844e70c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 20V, Positive-QTOFsplash10-001i-0900000000-6f7d1ad2929341f7bd3c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 40V, Positive-QTOFsplash10-0ff0-9600000000-fcd06bd1b6622c14cfaf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 10V, Negative-QTOFsplash10-004i-0900000000-dd27c7525f1ed129ad3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 20V, Negative-QTOFsplash10-004i-0900000000-dd27c7525f1ed129ad3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 40V, Negative-QTOFsplash10-004i-9500000000-51939ec338ce1d2e0b912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 10V, Positive-QTOFsplash10-001i-0900000000-7da096b9adcf56e029022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 20V, Positive-QTOFsplash10-001i-0900000000-7da096b9adcf56e029022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 40V, Positive-QTOFsplash10-001i-9400000000-1296aad033afb2c75f852021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 10V, Negative-QTOFsplash10-004i-0900000000-7ded21ceedd17d0d181c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 20V, Negative-QTOFsplash10-004i-0900000000-7ded21ceedd17d0d181c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Difluoroaniline 40V, Negative-QTOFsplash10-004i-8900000000-59fd3063e02f3ac320a12021-10-12Wishart 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 ID9328
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9709
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 ]