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Showing metabocard for Metacetamol (HMDB0245795)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:50:50 UTC
Update Date2021-09-26 22:54:29 UTC
HMDB IDHMDB0245795
Secondary Accession NumbersNone
Metabolite Identification
Common NameMetacetamol
DescriptionMetacetamol, also known as 3-acetamidophenol, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review a small amount of articles have been published on Metacetamol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Metacetamol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Metacetamol 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 HMDB0245795 (Metacetamol)


  Mrv1572004221603112D          

 11 11  0  0  0  0            999 V2000
   -0.0000    3.3000    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
    1.4289    0.8250    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
   -0.0000    2.4750    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
    0.0000   -0.0000    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245795 (Metacetamol)

HMDB0245795
     RDKit          3D
Metacetamol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3919    1.0302   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    0.2955   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0639    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.9063   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.2865   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.9438   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.5874   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -0.9535    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.2625    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.8526    1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.9103    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.9144   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.5941    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    2.1012   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.4955    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.4519   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -2.5431   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.4399    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    1.4700    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.8554    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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3D SDF for HMDB0245795 (Metacetamol)


  Mrv1572004221603112D          

 11 11  0  0  0  0            999 V2000
   -0.0000    3.3000    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
    1.4289    0.8250    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
   -0.0000    2.4750    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
    0.0000   -0.0000    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  4  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245795

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)

> <INCHI_KEY>
QLNWXBAGRTUKKI-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.165

> <EXACT_MASS>
151.063328534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.499846350085473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-hydroxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.6348475319999998

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.532393239699406

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.445931897187063

> <JCHEM_PKA_STRONGEST_BASIC>
0.9221129023958807

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
43.657

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-hydroxyphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245795 (Metacetamol)

HMDB0245795
     RDKit          3D
Metacetamol
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.3919    1.0302   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    0.2955   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -1.0639    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039    0.9063   -0.2749 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2468    0.2865   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4825   -0.9438   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989   -1.5874   -0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736   -0.9535    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    0.2625    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.8526    1.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.9103    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.9144   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172    0.5941    0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832    2.1012   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -1.4955    0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -1.4519   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804   -2.5431   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -1.4399    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878    1.4700    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    1.8554    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
  8 18  1  0
 10 19  1  0
 11 20  1  0
M  END
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PDB for HMDB0245795 (Metacetamol)

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2    8                                                       
CONECT    5    7    8                                                       
CONECT    6    1    9   10                                                  
CONECT    7    3    5    9                                                  
CONECT    8    4    5   11                                                  
CONECT    9    6    7                                                       
CONECT   10    6                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245795 (Metacetamol)

COMPND    HMDB0245795
HETATM    1  C1  UNL     1      -3.392   1.030  -0.399  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.123   0.296  -0.216  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.167  -1.064   0.019  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.004   0.906  -0.275  1.00  0.00           N  
HETATM    5  C3  UNL     1       0.247   0.287  -0.113  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.483  -0.944  -0.711  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.699  -1.587  -0.576  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.674  -0.953   0.180  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.439   0.263   0.770  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.456   0.853   1.519  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.241   0.910   0.646  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.783   0.914  -1.452  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.117   0.594   0.335  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.283   2.101  -0.128  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.726  -1.496   0.751  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.269  -1.452  -1.305  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.880  -2.543  -1.041  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.637  -1.440   0.300  1.00  0.00           H  
HETATM   19  H8  UNL     1       4.088   1.470   0.985  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.019   1.855   1.088  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4    4
CONECT    3   15
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   16
CONECT    7    8    8   17
CONECT    8    9   18
CONECT    9   10   11   11
CONECT   10   19
CONECT   11   20
END
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SMILES for HMDB0245795 (Metacetamol)

CC(O)=NC1=CC(O)=CC=C1
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INCHI for HMDB0245795 (Metacetamol)

InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(Acetylamino)-1-hydroxybenzeneChEBI
3-(Acetylamino)phenolChEBI
3-AcetamidophenolChEBI
3-HydroxyacetanilideChEBI
m-(Acetylamino)phenolChEBI
m-AcetamidophenolChEBI
m-HydroxyacetanilideChEBI
MetacetamolumChEBI
N-Acetyl-m-aminophenolChEBI
Acetyl-m-aminophenolHMDB
Acetyl-2-aminophenolHMDB
Chemical FormulaC8H9NO2
Average Molecular Weight151.165
Monoisotopic Molecular Weight151.063328534
IUPAC NameN-(3-hydroxyphenyl)ethanimidic acid
Traditional NameN-(3-hydroxyphenyl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
CC(O)=NC1=CC(O)=CC=C1
InChI Identifier
InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
InChI KeyQLNWXBAGRTUKKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • N-acetylarylamine
  • N-arylamide
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Acetamide
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • 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
logP1.05ALOGPS
logP1.63ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)5.45ChemAxon
pKa (Strongest Basic)0.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.66 m³·mol⁻¹ChemAxon
Polarizability15.5 ųChemAxon
Number of Rings1ChemAxon
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]+132.07930932474
DeepCCS[M-H]-128.66830932474
DeepCCS[M-2H]-165.86130932474
DeepCCS[M+Na]+141.3730932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
MetacetamolCC(O)=NC1=CC(O)=CC=C12768.3Standard polar33892256
MetacetamolCC(O)=NC1=CC(O)=CC=C11677.8Standard non polar33892256
MetacetamolCC(O)=NC1=CC(O)=CC=C11618.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-5900000000-8d8202736d35fca7e9a32021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Metacetamol GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 10V, Positive-QTOFsplash10-0udi-0900000000-af8e7c7580ca70370b4a2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 20V, Positive-QTOFsplash10-0w29-0900000000-916bfa25d61636ecedd22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 40V, Positive-QTOFsplash10-00l6-9600000000-f55e9c11e65dac3319822016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 10V, Negative-QTOFsplash10-0udi-0900000000-0a100579ccf853dff2142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 20V, Negative-QTOFsplash10-0pb9-0900000000-866363d989e7dfd7dfd22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 40V, Negative-QTOFsplash10-0a4i-3900000000-ba4c0dbcee08aeba1bfe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 10V, Positive-QTOFsplash10-0udi-0900000000-1b1f4179cbf08b7106932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 20V, Positive-QTOFsplash10-03di-1900000000-fe8d6374fed614d5d1612021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 40V, Positive-QTOFsplash10-02t9-9200000000-ff1ab2ef64e589d371d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 10V, Negative-QTOFsplash10-0zfr-0900000000-b94e87a72e8522fcba5f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 20V, Negative-QTOFsplash10-0pc0-0900000000-4dd5c203a1adbb28cdc82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Metacetamol 40V, Negative-QTOFsplash10-0cec-9200000000-0c562a7d2f3fb89e473f2021-10-12Wishart 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 ID11626
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMetacetamol
METLIN IDNot Available
PubChem Compound12124
PDB IDNot Available
ChEBI ID76987
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 ]