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Showing metabocard for 4-aminobenzoate (HMDB0304171)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:45:14 UTC
Update Date2021-09-24 07:45:14 UTC
HMDB IDHMDB0304171
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-aminobenzoate
Description4-aminobenzoate, also known as para-aminobenzoic acid or paba, is a member of the class of compounds known as aminobenzoic acids. Aminobenzoic acids are benzoic acids containing an amine group attached to the benzene moiety. 4-aminobenzoate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-aminobenzoate can be found in a number of food items such as babassu palm, nectarine, java plum, and black cabbage, which makes 4-aminobenzoate a potential biomarker for the consumption of these food products. Aminobenzoic acid (a benzoic acid with an amino group) can refer to: 4-Aminobenzoic acid (p-aminobenzoic acid or para-aminobenzoic acid) 3-Aminobenzoic acid (m-aminobenzoic acid or meta-aminobenzoic acid) 2-aminobenzoic acid (o-aminobenzoic acid or ortho-aminobenzoic acid, Anthranilic acid) .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304171 (4-aminobenzoate)

  Mrv0541 02241222542D          

 10 10  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
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3D MOL for HMDB0304171 (4-aminobenzoate)

HMDB0304171
     RDKit          3D
4-aminobenzoate
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8404    0.0586    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    0.0533    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -1.1204   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.1878   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.0154   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.0684   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.9750   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.2653   -0.3611 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6967    1.1934    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.2135    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -0.7173   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    0.8060    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.0673   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -2.1235   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    2.1125    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.1532    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
 10 16  1  0
M  CHG  1   8  -1
M  END
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3D SDF for HMDB0304171 (4-aminobenzoate)

  Mrv0541 02241222542D          

 10 10  0  0  0  0            999 V2000
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0304171

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC=C(C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

> <INCHI_KEY>
ALYNCZNDIQEVRV-UHFFFAOYSA-M

> <FORMULA>
C7H6NO2

> <MOLECULAR_WEIGHT>
136.128

> <EXACT_MASS>
136.039853441

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.980679713598935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzoate

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.8019027699999998

> <ALOGPS_LOGS>
-0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769893805764377

> <JCHEM_PKA_STRONGEST_BASIC>
2.6912772144052126

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
48.8517

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-aminobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304171 (4-aminobenzoate)

HMDB0304171
     RDKit          3D
4-aminobenzoate
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8404    0.0586    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4195    0.0533    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -1.1204   -0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427   -1.1878   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.0154   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169   -0.0684   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.9750   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583   -1.2653   -0.3611 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.6967    1.1934    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.2135    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -0.7173   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869    0.8060    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -2.0673   -0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -2.1235   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580    2.1125    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1887    2.1532    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
  9 15  1  0
 10 16  1  0
M  CHG  1   8  -1
M  END
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PDB for HMDB0304171 (4-aminobenzoate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334   2.310   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       2.667   0.000   0.000  0.00  0.00           C+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  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0304171 (4-aminobenzoate)

COMPND    HMDB0304171
HETATM    1  N1  UNL     1       2.840   0.059   0.149  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.420   0.053   0.078  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.729  -1.120  -0.134  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.643  -1.188  -0.212  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.371  -0.015  -0.069  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.817  -0.068  -0.147  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.488   0.975  -0.021  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.458  -1.265  -0.361  1.00  0.00           O1-
HETATM    9  C6  UNL     1      -0.697   1.193   0.149  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.680   1.213   0.219  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.392  -0.717  -0.284  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.387   0.806   0.617  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.278  -2.067  -0.252  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.183  -2.124  -0.381  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.258   2.113   0.261  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.189   2.153   0.387  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    3   10
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    9   10   10   15
CONECT   10   16
END
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SMILES for HMDB0304171 (4-aminobenzoate)

NC1=CC=C(C=C1)C([O-])=O
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INCHI for HMDB0304171 (4-aminobenzoate)

InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Aminobenzoic acid, ion(1-)ChEBI
p-AminobenzoateChEBI
4-Aminobenzoate, ion(1-)Generator
p-Aminobenzoic acidGenerator
4-Aminobenzoic acidGenerator
4 AminobenzoateMeSH
4 AminobenzoatesMeSH
4-AminobenzoatesMeSH
p AminobenzoateMeSH
p AminobenzoatesMeSH
p-AminobenzoatesMeSH
Para aminobenzoateMeSH
Para aminobenzoatesMeSH
Para-aminobenzoateMeSH
Para-aminobenzoatesMeSH
Chemical FormulaC7H6NO2
Average Molecular Weight136.128
Monoisotopic Molecular Weight136.039853441
IUPAC Name4-aminobenzoate
Traditional Namep-aminobenzoate
CAS Registry NumberNot Available
SMILES
NC1=CC=C(C=C1)C([O-])=O
InChI Identifier
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1
InChI KeyALYNCZNDIQEVRV-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids
Alternative Parents
Substituents
  • Aminobenzoic acid
  • Benzoic acid
  • Benzoyl
  • Aniline or substituted anilines
  • Amino acid or derivatives
  • Amino acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
Predicted Chromatographic Properties
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 10V, Positive-QTOFsplash10-000i-0900000000-6d3807f8e1b951cd127e2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 20V, Positive-QTOFsplash10-004r-1900000000-50c6da552d26059f8c352016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 40V, Positive-QTOFsplash10-01t9-6900000000-bde7daded4b11a86eda92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 10V, Negative-QTOFsplash10-000i-0900000000-a49b8837484e654b4c6f2016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 20V, Negative-QTOFsplash10-000i-0900000000-accd85a9e6ebebfe43312016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-aminobenzoate 40V, Negative-QTOFsplash10-0002-9200000000-453c2c720f3db496b2012016-09-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030487
KNApSAcK IDNot Available
Chemspider ID4710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound4876
PDB IDNot Available
ChEBI ID17836
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 ReferencesNot Available