Hmdb loader

Showing metabocard for 4-Acetamidobenzoic acid (HMDB0246328)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:21:21 UTC
Update Date2022-09-22 17:44:20 UTC
HMDB IDHMDB0246328
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Acetamidobenzoic acid
Description4-Acetamidobenzoic acid, also known as acedoben or 4-(acetylamino)benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 4-Acetamidobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetamidobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetamidobenzoic acid 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246328 (4-Acetamidobenzoic acid)


  Mrv0541 02231217432D          

 13 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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   -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 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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246328 (4-Acetamidobenzoic acid)

HMDB0246328
     RDKit          3D
4-Acetamidobenzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2176   -0.2222    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.5486    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -1.6224   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.3745    0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.1493    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -1.0905    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.2189   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.1162   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -0.2766   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.4122   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.8053   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1239    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    1.2678    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.4514   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.1327    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.3615    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    1.3034    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -1.9948    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -2.2110   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.7524   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0142    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    2.2422    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

3D SDF for HMDB0246328 (4-Acetamidobenzoic acid)


  Mrv0541 02231217432D          

 13 13  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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   -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 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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246328

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
QCXJEYYXVJIFCE-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.816692417205495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamidobenzoic acid

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8685390913333331

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.720799511002443

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.161065184374958

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418829382441783

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
48.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamidobenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246328 (4-Acetamidobenzoic acid)

HMDB0246328
     RDKit          3D
4-Acetamidobenzoic acid
 22 22  0  0  0  0  0  0  0  0999 V2000
   -4.2176   -0.2222    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7642   -0.5486    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -1.6224   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    0.3745    0.4826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.1493    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -1.0905    0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5394   -1.2189   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627   -0.1162   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -0.2766   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851   -1.4122   -0.4573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6451    0.8053   -0.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1239    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    1.2678    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138    0.4514   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8181   -1.1327    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598    0.3615    1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    1.3034    0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -1.9948    0.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -2.2110   -0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    1.7524   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0142    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187    2.2422    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 13  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  6 18  1  0
  7 19  1  0
 11 20  1  0
 12 21  1  0
 13 22  1  0
M  END
Download

PDB for HMDB0246328 (4-Acetamidobenzoic acid)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0246328 (4-Acetamidobenzoic acid)

COMPND    HMDB0246328
HETATM    1  C1  UNL     1      -4.218  -0.222   0.337  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.764  -0.549   0.096  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.479  -1.622  -0.437  1.00  0.00           O  
HETATM    4  N1  UNL     1      -1.782   0.375   0.483  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.400   0.149   0.304  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.154  -1.090   0.116  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.539  -1.219  -0.078  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.363  -0.116  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.791  -0.277  -0.286  1.00  0.00           C  
HETATM   10  O2  UNL     1       4.285  -1.412  -0.457  1.00  0.00           O  
HETATM   11  O3  UNL     1       4.645   0.805  -0.298  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.801   1.124   0.106  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.455   1.268   0.296  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.514   0.451  -0.486  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.818  -1.133   0.409  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.260   0.362   1.275  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.076   1.303   0.942  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.448  -1.995   0.127  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.946  -2.211  -0.224  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.378   1.752  -0.540  1.00  0.00           H  
HETATM   21  H8  UNL     1       2.421   2.014   0.108  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.019   2.242   0.449  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    4
CONECT    4    5   17
CONECT    5    6    6   13
CONECT    6    7   18
CONECT    7    8    8   19
CONECT    8    9   12
CONECT    9   10   10   11
CONECT   11   20
CONECT   12   13   13   21
CONECT   13   22
END
Download

SMILES for HMDB0246328 (4-Acetamidobenzoic acid)

CC(=O)NC1=CC=C(C=C1)C(O)=O
Download

INCHI for HMDB0246328 (4-Acetamidobenzoic acid)

InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
4-(Acetylamino)benzoic acidChEBI
4-Acetylaminobenzoic acidChEBI
4-CarboxyacetanilideChEBI
AcedobenChEBI
AcedobeneChEBI
AcedobenumChEBI
N-Acetyl-p-aminobenzoic acidChEBI
N-Acetyl-pabaChEBI
p-Acetamidobenzoic acidChEBI
p-Acetoaminobenzoic acidChEBI
p-Acetylaminobenzoic acidChEBI
PARA acetamido benzoIC ACIDChEBI
4-(Acetylamino)benzoateGenerator
4-AcetylaminobenzoateGenerator
N-Acetyl-p-aminobenzoateGenerator
p-AcetamidobenzoateGenerator
p-AcetoaminobenzoateGenerator
p-AcetylaminobenzoateGenerator
PARA acetamido benzoateGenerator
4-AcetamidobenzoateGenerator
4-Acetamidobenzoic acid, sodium saltHMDB
Acetyl-p-aminobenzoic acidHMDB
PACBAHMDB
Para-acetamidobenzoic acidHMDB
FibrodermHMDB
Chemical FormulaC9H9NO3
Average Molecular Weight179.1727
Monoisotopic Molecular Weight179.058243159
IUPAC Name4-acetamidobenzoic acid
Traditional Name4-acetamidobenzoic acid
CAS Registry NumberNot Available
SMILES
CC(=O)NC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChI KeyQCXJEYYXVJIFCE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP1.14ALOGPS
logP0.87ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.18 m³·mol⁻¹ChemAxon
Polarizability17.82 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]+137.93730932474
DeepCCS[M-H]-134.26930932474
DeepCCS[M-2H]-171.72330932474
DeepCCS[M+Na]+147.26130932474
AllCCS[M+H]+138.632859911
AllCCS[M+H-H2O]+134.432859911
AllCCS[M+NH4]+142.632859911
AllCCS[M+Na]+143.732859911
AllCCS[M-H]-138.132859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-139.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.966 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1179.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid293.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid84.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid172.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid45.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid254.6 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 Acid397.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)136.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid684.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid177.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1001.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid223.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid226.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate488.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA226.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water230.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Acetamidobenzoic acidCC(=O)NC1=CC=C(C=C1)C(O)=O3054.3Standard polar33892256
4-Acetamidobenzoic acidCC(=O)NC1=CC=C(C=C1)C(O)=O1796.3Standard non polar33892256
4-Acetamidobenzoic acidCC(=O)NC1=CC=C(C=C1)C(O)=O2007.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Acetamidobenzoic acid,2TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C1825.5Semi standard non polar33892256
4-Acetamidobenzoic acid,2TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C1920.4Standard non polar33892256
4-Acetamidobenzoic acid,2TMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C2034.0Standard polar33892256
4-Acetamidobenzoic acid,2TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2348.5Semi standard non polar33892256
4-Acetamidobenzoic acid,2TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2349.2Standard non polar33892256
4-Acetamidobenzoic acid,2TBDMS,isomer #1CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C2307.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pc-3900000000-d002c6f3de57074a60912021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Acetamidobenzoic acid 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-Acetamidobenzoic acid 10V, Positive-QTOFsplash10-01q9-0900000000-a78b22d35c0ec77adbc32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Positive-QTOFsplash10-03di-0900000000-bc75acfdd9ed91a9dcee2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Positive-QTOFsplash10-00di-1900000000-508eea2d56b6838dd8be2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Negative-QTOFsplash10-004i-0900000000-02232e77714da553eeaa2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Negative-QTOFsplash10-003i-0900000000-96d3ce1dd752d763dad82016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Negative-QTOFsplash10-014r-2900000000-28df050afb5d810872532016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Positive-QTOFsplash10-001i-0900000000-a6d72ec4ff11d115dcec2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Positive-QTOFsplash10-00dr-2900000000-7a007dedbf142d0095872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Positive-QTOFsplash10-0v4l-9500000000-81cc09d1afeb94c927ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Negative-QTOFsplash10-004r-1900000000-bed4c7c45b2edddd73342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Negative-QTOFsplash10-001i-3900000000-8eaf163b65f6d24a87812021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Negative-QTOFsplash10-0006-9300000000-691e0ddf06d7b382ae8e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB04500
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00044987
Chemspider ID18177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAcedoben
METLIN IDNot Available
PubChem Compound19266
PDB IDNot Available
ChEBI ID46171
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 ]