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Showing metabocard for 4-(Methylamino)phenol (HMDB0246311)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:20:21 UTC
Update Date2021-09-26 22:55:19 UTC
HMDB IDHMDB0246311
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-(Methylamino)phenol
Description4-(Methylamino)phenol, also known as metol or N-methyl-4-hydroxyaniline, 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 a significant number of articles have been published on 4-(Methylamino)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(methylamino)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(Methylamino)phenol 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 HMDB0246311 (4-(Methylamino)phenol)


  Mrv1652309112101202D          

  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 O   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 HMDB0246311 (4-(Methylamino)phenol)

HMDB0246311
     RDKit          3D
4-(Methylamino)phenol
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8798   -0.3338   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.0762    0.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    0.0535    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.3582   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.3783   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.0130   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.0073   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.4170    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.4443    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    0.1314   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -1.4267   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    0.0334    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.3815    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.6723   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.7008   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.8292   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.7241    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    0.7737    2.3384 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
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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3D SDF for HMDB0246311 (4-(Methylamino)phenol)


  Mrv1652309112101202D          

  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 O   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>
HMDB0246311

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3

> <INCHI_KEY>
ZFIQGRISGKSVAG-UHFFFAOYSA-N

> <FORMULA>
C7H9NO

> <MOLECULAR_WEIGHT>
123.155

> <EXACT_MASS>
123.068413914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32998783078735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylamino)phenol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.142458621666667

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.365574542706693

> <JCHEM_PKA_STRONGEST_BASIC>
6.065914425154345

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
38.232699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-methylaminophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246311 (4-(Methylamino)phenol)

HMDB0246311
     RDKit          3D
4-(Methylamino)phenol
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.8798   -0.3338   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    0.0762    0.7037 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    0.0535    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.3582   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -0.3783   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    0.0130   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.0073   -0.4777 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.4170    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    0.4443    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5793    0.1314   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -1.4267   -0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8755    0.0334    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.3815    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.6723   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.7008   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    0.8292   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.7241    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608    0.7737    2.3384 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
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
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PDB for HMDB0246311 (4-(Methylamino)phenol)

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  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+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 HMDB0246311 (4-(Methylamino)phenol)

COMPND    HMDB0246311
HETATM    1  C1  UNL     1      -2.880  -0.334  -0.287  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.891   0.076   0.704  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.515   0.054   0.403  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.044  -0.358  -0.841  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.317  -0.378  -1.132  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.242   0.013  -0.185  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.608  -0.007  -0.478  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.757   0.417   1.039  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.411   0.444   1.348  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.579   0.131  -1.271  1.00  0.00           H  
HETATM   11  H2  UNL     1      -2.875  -1.427  -0.455  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.876   0.033   0.009  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.216   0.381   1.624  1.00  0.00           H  
HETATM   14  H5  UNL     1      -0.736  -0.672  -1.609  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.669  -0.701  -2.103  1.00  0.00           H  
HETATM   16  H7  UNL     1       4.044   0.829  -0.881  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.503   0.724   1.778  1.00  0.00           H  
HETATM   18  H9  UNL     1       0.061   0.774   2.338  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    7   16
CONECT    8    9    9   17
CONECT    9   18
END
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SMILES for HMDB0246311 (4-(Methylamino)phenol)

CNC1=CC=C(O)C=C1
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INCHI for HMDB0246311 (4-(Methylamino)phenol)

InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MetolChEBI
N-Methyl-4-aminophenolChEBI
N-Methyl-4-hydroxyanilineChEBI
N-Methyl-p-aminophenolChEBI
p-(Methylamino)phenolChEBI
p-MethylaminophenolChEBI
ParamethylaminophenolChEBI
4-N-MethylaminophenolHMDB
Metol sulfate (2:1)HMDB
p-Methylaminophenol sulfateHMDB
Chemical FormulaC7H9NO
Average Molecular Weight123.155
Monoisotopic Molecular Weight123.068413914
IUPAC Name4-(methylamino)phenol
Traditional Namep-methylaminophenol
CAS Registry NumberNot Available
SMILES
CNC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C7H9NO/c1-8-6-2-4-7(9)5-3-6/h2-5,8-9H,1H3
InChI KeyZFIQGRISGKSVAG-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
  • P-aminophenol
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Aminophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Secondary aliphatic/aromatic amine
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary amine
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.44ALOGPS
logP1.14ChemAxon
logS-0.78ALOGPS
pKa (Strongest Acidic)10.37ChemAxon
pKa (Strongest Basic)6.07ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area32.26 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.23 m³·mol⁻¹ChemAxon
Polarizability13.33 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]+126.73730932474
DeepCCS[M-H]-123.00430932474
DeepCCS[M-2H]-160.38530932474
DeepCCS[M+Na]+135.61930932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-124.332859911
AllCCS[M+Na-2H]-126.632859911
AllCCS[M+HCOO]-129.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Methylamino)phenolCNC1=CC=C(O)C=C12117.2Standard polar33892256
4-(Methylamino)phenolCNC1=CC=C(O)C=C11361.4Standard non polar33892256
4-(Methylamino)phenolCNC1=CC=C(O)C=C11340.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Methylamino)phenol,2TMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1533.0Semi standard non polar33892256
4-(Methylamino)phenol,2TMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1548.2Standard non polar33892256
4-(Methylamino)phenol,2TMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C)C=C1)[Si](C)(C)C1531.9Standard polar33892256
4-(Methylamino)phenol,2TBDMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C1990.7Semi standard non polar33892256
4-(Methylamino)phenol,2TBDMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2008.4Standard non polar33892256
4-(Methylamino)phenol,2TBDMS,isomer #1CN(C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C1843.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-5900000000-2d7f4f8ddbb3b7dcebf42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Methylamino)phenol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 10V, Positive-QTOFsplash10-00di-0900000000-c9b01cd6ed2252316c572021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 20V, Positive-QTOFsplash10-00dm-9600000000-20554ba263e846cd02cc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 40V, Positive-QTOFsplash10-014i-9000000000-53cb0a2d2c66d77319502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 10V, Negative-QTOFsplash10-00di-0900000000-f25e1ff30b1468ce24352021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 20V, Negative-QTOFsplash10-00di-1900000000-6d74faeaf0cdbe8e50052021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Methylamino)phenol 40V, Negative-QTOFsplash10-00kf-9100000000-4a9828cf1c74ac00b2862021-10-12Wishart 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 NMR13C NMR Spectrum (1D, 500 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 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 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID5718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5931
PDB IDNot Available
ChEBI ID55416
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1371731
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 ]