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Showing metabocard for N-(4-Methoxyphenyl)acetamide (HMDB0255013)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:32:21 UTC
Update Date2021-09-26 23:09:30 UTC
HMDB IDHMDB0255013
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-(4-Methoxyphenyl)acetamide
Descriptionmethacetin, also known as aceto-p-anisidide or NSC 4687, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. methacetin is a moderately basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-methoxyphenyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Methoxyphenyl)acetamide 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 HMDB0255013 (N-(4-Methoxyphenyl)acetamide)


  Mrv1572004221603382D          

 12 12  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
   -0.0000    2.4750    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
    0.0000   -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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  4  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
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3D MOL for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

HMDB0255013
     RDKit          3D
N-(4-Methoxyphenyl)acetamide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7589   -1.3293   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.0474   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.2999   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.5394   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    1.8665   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.9860    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.2830    0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.5073    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.7919   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.9287    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.2521    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.5773    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.4283    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -1.3514   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.1463   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    2.2263   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.8519   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.8833   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.6559    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.8731   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.3741   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.9549    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.5717    0.6617 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
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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3D SDF for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)


  Mrv1572004221603382D          

 12 12  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
   -0.0000    2.4750    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
    0.0000   -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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   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
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  4  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255013

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)N=C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)

> <INCHI_KEY>
XVAIDCNLVLTVFM-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.624241610300338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methoxyphenyl)ethanimidic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.780741588

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.54994701078246

> <JCHEM_PKA_STRONGEST_BASIC>
1.50119240307819

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
48.1393

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methoxyphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

HMDB0255013
     RDKit          3D
N-(4-Methoxyphenyl)acetamide
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7589   -1.3293   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3334   -0.0474   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947    0.2999   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019    1.5394   -0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    1.8665   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6412    0.9860    0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.2830    0.5748 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617    0.5073    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.7919   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    0.9287    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.2521    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.5773    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.4283    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -1.3514   -0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -2.1463   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824    2.2263   -1.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.8519   -0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173   -0.8833   -1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -1.6559    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -0.8731   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    1.3741   -0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364   -0.9549    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.5717    0.6617 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
  7  8  2  3
  8  9  1  0
  8 10  1  0
  6 11  1  0
 11 12  2  0
 12  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  4 16  1  0
  5 17  1  0
  9 18  1  0
  9 19  1  0
  9 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
M  END
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PDB for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

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  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3    5    8                                                       
CONECT    4    6    8                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1   10   11                                                  
CONECT    8    3    4   10                                                  
CONECT    9    5    6   12                                                  
CONECT   10    7    8                                                       
CONECT   11    7                                                            
CONECT   12    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

COMPND    HMDB0255013
HETATM    1  C1  UNL     1      -3.759  -1.329  -0.153  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.333  -0.047  -0.555  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.995   0.300  -0.277  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.502   1.539  -0.641  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.192   1.867  -0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.641   0.986   0.269  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.000   1.283   0.575  1.00  0.00           N  
HETATM    8  C6  UNL     1       2.962   0.507   0.285  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.852  -0.792  -0.395  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.253   0.929   0.646  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.154  -0.252   0.634  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.149  -0.577   0.358  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.524  -1.428   0.936  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.866  -1.351  -0.218  1.00  0.00           H  
HETATM   15  H3  UNL     1      -3.308  -2.146  -0.736  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.182   2.226  -1.144  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.194   2.852  -0.654  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.717  -0.883  -1.115  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.986  -1.656   0.303  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.940  -0.873  -1.005  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.780   1.374  -0.107  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.836  -0.955   1.144  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.505  -1.572   0.662  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3
CONECT    3    4    4   12
CONECT    4    5   16
CONECT    5    6    6   17
CONECT    6    7   11
CONECT    7    8    8
CONECT    8    9   10
CONECT    9   18   19   20
CONECT   10   21
CONECT   11   12   12   22
CONECT   12   23
END
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SMILES for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

COC1=CC=C(C=C1)N=C(C)O
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INCHI for HMDB0255013 (N-(4-Methoxyphenyl)acetamide)

InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4'-MethoxyacetanilideChEBI
4-(Acetylamino)anisoleChEBI
4-MethoxyacetanilideChEBI
Aceto-p-anisidideChEBI
Acetyl-p-anisidineChEBI
N-(4-Methoxyphenyl)acetamideChEBI
N-(4-Methoxyphenyl)acetic acid amideChEBI
N-Acetyl-p-anisidineChEBI
N-Acetyl-p-methoxyanilineChEBI
NSC 4687ChEBI
p-AcetanisidineChEBI
p-MethoxyacetanilideChEBI
N-(4-Methoxyphenyl)acetate amideGenerator
Methacetin, 14C-labeledMeSH
MethacetinMeSH
Chemical FormulaC9H11NO2
Average Molecular Weight165.192
Monoisotopic Molecular Weight165.078978598
IUPAC NameN-(4-methoxyphenyl)ethanimidic acid
Traditional NameN-(4-methoxyphenyl)ethanimidic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C=C1)N=C(C)O
InChI Identifier
InChI=1S/C9H11NO2/c1-7(11)10-8-3-5-9(12-2)6-4-8/h3-6H,1-2H3,(H,10,11)
InChI KeyXVAIDCNLVLTVFM-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
  • Methoxyaniline
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • N-arylamide
  • Methoxybenzene
  • Alkyl aryl ether
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Ether
  • Carboxylic acid derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
logP1.73ALOGPS
logP1.78ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)5.55ChemAxon
pKa (Strongest Basic)1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area41.82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.14 m³·mol⁻¹ChemAxon
Polarizability17.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+139.85830932474
DeepCCS[M-H]-137.2130932474
DeepCCS[M-2H]-173.01530932474
DeepCCS[M+Na]+148.51330932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.832859911
AllCCS[M+NH4]+142.732859911
AllCCS[M+Na]+143.932859911
AllCCS[M-H]-136.832859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-139.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.3276 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.77 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1408.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid324.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid125.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid188.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid345.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid399.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)103.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid805.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid324.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid871.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid220.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid298.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate368.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA253.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water60.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(4-Methoxyphenyl)acetamideCOC1=CC=C(C=C1)N=C(C)O2393.6Standard polar33892256
N-(4-Methoxyphenyl)acetamideCOC1=CC=C(C=C1)N=C(C)O1592.5Standard non polar33892256
N-(4-Methoxyphenyl)acetamideCOC1=CC=C(C=C1)N=C(C)O1567.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(4-Methoxyphenyl)acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-3900000000-2fc5678b5a62a15fda552021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(4-Methoxyphenyl)acetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(4-Methoxyphenyl)acetamide GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(4-Methoxyphenyl)acetamide GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 10V, Positive-QTOFsplash10-014i-0900000000-c7710efa64e4277d0ac52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 20V, Positive-QTOFsplash10-01b9-0900000000-85f0be10ea01fe60ca182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 40V, Positive-QTOFsplash10-0l02-3900000000-03a419f60c30c136972c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 10V, Negative-QTOFsplash10-03di-0900000000-e4551f4bfc03b346bbab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 20V, Negative-QTOFsplash10-0229-0900000000-a74c7ca6ab654c10d6052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(4-Methoxyphenyl)acetamide 40V, Negative-QTOFsplash10-0a4i-2900000000-6ff967b4a9a6590710ea2016-08-03Wishart 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5827
PDB IDNot Available
ChEBI ID139354
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 ]