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Showing metabocard for 4-Chloro-N-methylaniline (HMDB0246390)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:24:50 UTC
Update Date2021-09-26 22:55:26 UTC
HMDB IDHMDB0246390
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chloro-N-methylaniline
Description4-Chloro-N-methylaniline, also known as N-methyl-p-chloroaniline, belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group. Based on a literature review very few articles have been published on 4-Chloro-N-methylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chloro-n-methylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chloro-N-methylaniline 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 HMDB0246390 (4-Chloro-N-methylaniline)


  Mrv1652309112101252D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   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
    0.7145    1.2375    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
    1.4289   -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    0.0000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0246390 (4-Chloro-N-methylaniline)

HMDB0246390
     RDKit          3D
4-Chloro-N-methylaniline
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6152   -0.5448    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.5262   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.3511    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.8639    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.0852    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.0675    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.3551    0.7825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    1.1644    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.3487   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.6469    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3063   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.5036   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.4585   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -1.7116    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.0264    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    1.9671   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    2.2951   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0246390 (4-Chloro-N-methylaniline)


  Mrv1652309112101252D          

  9  9  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   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
    0.7145    1.2375    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
    1.4289   -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    0.0000    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 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246390

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3

> <INCHI_KEY>
XCEYKKJMLOFDSS-UHFFFAOYSA-N

> <FORMULA>
C7H8ClN

> <MOLECULAR_WEIGHT>
141.6

> <EXACT_MASS>
141.034527

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.64232231684359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-N-methylaniline

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.050068619666667

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.346190089521644

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
41.056599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlor-N-methylanilin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246390 (4-Chloro-N-methylaniline)

HMDB0246390
     RDKit          3D
4-Chloro-N-methylaniline
 17 17  0  0  0  0  0  0  0  0999 V2000
   -2.6152   -0.5448    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.5262   -0.0902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859    0.3511    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -0.8639    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196   -1.0852    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.0675    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -0.3551    0.7825 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9878    1.1644    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.3487   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.6469    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.3063   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2607   -1.5036   -0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    1.4585   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4810   -1.7116    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275   -2.0264    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    1.9671   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    2.2951   -0.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9  3  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  4 14  1  0
  5 15  1  0
  8 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0246390 (4-Chloro-N-methylaniline)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+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   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246390 (4-Chloro-N-methylaniline)

COMPND    HMDB0246390
HETATM    1  C1  UNL     1      -2.615  -0.545   0.172  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.676   0.526  -0.090  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.286   0.351   0.106  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.175  -0.864   0.556  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.520  -1.085   0.763  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.419  -0.067   0.515  1.00  0.00           C  
HETATM    7 CL1  UNL     1       4.148  -0.355   0.783  1.00  0.00          CL  
HETATM    8  C6  UNL     1       1.988   1.164   0.063  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.614   1.349  -0.135  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.769  -0.647   1.266  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.589  -0.306  -0.308  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.261  -1.504  -0.204  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.048   1.458  -0.437  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.481  -1.712   0.772  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.928  -2.026   1.117  1.00  0.00           H  
HETATM   16  H7  UNL     1       2.681   1.967  -0.135  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.252   2.295  -0.486  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13
CONECT    3    4    4    9
CONECT    4    5   14
CONECT    5    6    6   15
CONECT    6    7    8
CONECT    8    9    9   16
CONECT    9   17
END
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SMILES for HMDB0246390 (4-Chloro-N-methylaniline)

CNC1=CC=C(Cl)C=C1
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INCHI for HMDB0246390 (4-Chloro-N-methylaniline)

InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Chloro-N-methylaniline hydrochlorideMeSH
N-Methyl-p-chloroanilineMeSH
p-Chloro-N-methylanilineMeSH
Chemical FormulaC7H8ClN
Average Molecular Weight141.6
Monoisotopic Molecular Weight141.034527
IUPAC Name4-chloro-N-methylaniline
Traditional Name4-chlor-N-methylanilin
CAS Registry NumberNot Available
SMILES
CNC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3
InChI KeyXCEYKKJMLOFDSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentPhenylalkylamines
Alternative Parents
Substituents
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Secondary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • 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
logP2.29ALOGPS
logP2.05ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)4.35ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.06 m³·mol⁻¹ChemAxon
Polarizability14.64 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]+129.04630932474
DeepCCS[M-H]-125.29430932474
DeepCCS[M-2H]-162.64430932474
DeepCCS[M+Na]+137.9530932474
AllCCS[M+H]+130.832859911
AllCCS[M+H-H2O]+126.332859911
AllCCS[M+NH4]+135.032859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-124.832859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-129.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Chloro-N-methylanilineCNC1=CC=C(Cl)C=C11962.1Standard polar33892256
4-Chloro-N-methylanilineCNC1=CC=C(Cl)C=C11239.7Standard non polar33892256
4-Chloro-N-methylanilineCNC1=CC=C(Cl)C=C11303.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Chloro-N-methylaniline,1TMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C1397.5Semi standard non polar33892256
4-Chloro-N-methylaniline,1TMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C1426.0Standard non polar33892256
4-Chloro-N-methylaniline,1TMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C1545.0Standard polar33892256
4-Chloro-N-methylaniline,1TBDMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1606.6Semi standard non polar33892256
4-Chloro-N-methylaniline,1TBDMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1623.9Standard non polar33892256
4-Chloro-N-methylaniline,1TBDMS,isomer #1CN(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C1718.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-N-methylaniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-3900000000-3e28688911590de152bc2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chloro-N-methylaniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 60V, Positive-QTOFsplash10-004i-0900000000-9ed4210d8df34cbf9be82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 75V, Positive-QTOFsplash10-004i-0900000000-e08eeb538658f5a561432021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 45V, Positive-QTOFsplash10-004l-0900000000-7c7b672bbd35def6c7ad2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 30V, Positive-QTOFsplash10-002f-0900000000-408e3baa8fc3d42c9bff2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 90V, Positive-QTOFsplash10-004i-0900000000-44649e2a55e8ff9d96672021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 120V, Positive-QTOFsplash10-004i-3900000000-d8ee8cc6787d9f1246412021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 180V, Positive-QTOFsplash10-014i-9100000000-6539202b33037987bd972021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chloro-N-methylaniline 150V, Positive-QTOFsplash10-016r-9600000000-141d64c46f05850706b42021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 10V, Positive-QTOFsplash10-0006-1900000000-ae386fbb976fd0ea43032021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 20V, Positive-QTOFsplash10-0006-1900000000-05d640f2c848835d93352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 40V, Positive-QTOFsplash10-03yi-9300000000-406fc1f3f54e64e503462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 10V, Negative-QTOFsplash10-0006-0900000000-11a05ab62cfe216bb6112021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 20V, Negative-QTOFsplash10-001l-9600000000-c143720b389788fb13992021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chloro-N-methylaniline 40V, Negative-QTOFsplash10-001i-9000000000-c2fa753da65a4bac80a12021-10-12Wishart 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 NMR1H NMR Spectrum (1D, 1000 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, 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 NMR13C NMR Spectrum (1D, 400 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 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 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
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 ID21171395
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70272
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 ]