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Showing metabocard for 4-hydroxybenzoate (HMDB0304180)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:49:13 UTC
Update Date2021-09-24 07:49:13 UTC
HMDB IDHMDB0304180
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-hydroxybenzoate
Description4-hydroxybenzoate, also known as 4-hydroxybenzoic acid, dilithium salt or para-hydroxybenzoic acid, is a member of the class of compounds known as benzoic acids. Benzoic acids are organic Compounds containing a benzene ring which bears at least one carboxyl group. 4-hydroxybenzoate is soluble (in water) and a weakly acidic compound (based on its pKa). 4-hydroxybenzoate can be found in a number of food items such as fennel, silver linden, cucurbita (gourd), and chinese cabbage, which makes 4-hydroxybenzoate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304180 (4-hydroxybenzoate)


  Mrv0541 02241222532D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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
Download

3D MOL for HMDB0304180 (4-hydroxybenzoate)

HMDB0304180
     RDKit          3D
4-hydroxybenzoate
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.3122    0.9776    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.0526    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.2615    0.1416 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1601    0.0001    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1844    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    1.2137   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.0559   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.0799   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.1352   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.1510   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.1194    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.1345   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0042    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0453   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.1241   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  1   3  -1
M  END
Download

3D SDF for HMDB0304180 (4-hydroxybenzoate)


  Mrv0541 02241222532D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 O   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>
HMDB0304180

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(C=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1

> <INCHI_KEY>
FJKROLUGYXJWQN-UHFFFAOYSA-M

> <FORMULA>
C7H5O3

> <MOLECULAR_WEIGHT>
137.1128

> <EXACT_MASS>
137.023869026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.488566155878148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxybenzoate

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.3272634023333332

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.67428543984855

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.379964053135935

> <JCHEM_PKA_STRONGEST_BASIC>
-6.063011046171021

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
46.132200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304180 (4-hydroxybenzoate)

HMDB0304180
     RDKit          3D
4-hydroxybenzoate
 15 15  0  0  0  0  0  0  0  0999 V2000
    3.3122    0.9776    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6149   -0.0526    0.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -1.2615    0.1416 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1601    0.0001    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611    1.1844    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161    1.2137   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.0559   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0359    0.0799   -0.3495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.1352   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -1.1510   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897    2.1194    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4786    2.1345   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121    0.0042    0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -2.0453   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133   -2.1241   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0304180 (4-hydroxybenzoate)

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  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+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 HMDB0304180 (4-hydroxybenzoate)

COMPND    HMDB0304180
HETATM    1  O1  UNL     1       3.312   0.978   0.355  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.615  -0.053   0.190  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.289  -1.261   0.142  1.00  0.00           O1-
HETATM    4  C2  UNL     1       1.160   0.000   0.053  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.461   1.184   0.096  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.916   1.214  -0.036  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.645   0.056  -0.216  1.00  0.00           C  
HETATM    8  O3  UNL     1      -3.036   0.080  -0.349  1.00  0.00           O  
HETATM    9  C6  UNL     1      -0.951  -1.135  -0.260  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.424  -1.151  -0.128  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.990   2.119   0.236  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.479   2.134  -0.004  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.612   0.004   0.497  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.524  -2.045  -0.402  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.913  -2.124  -0.171  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8    9
CONECT    8   13
CONECT    9   10   10   14
CONECT   10   15
END
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SMILES for HMDB0304180 (4-hydroxybenzoate)

OC1=CC=C(C=C1)C([O-])=O
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INCHI for HMDB0304180 (4-hydroxybenzoate)

InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Hydroxybenzoic acid, ion(1-)ChEBI
p-HydroxybenzoateChEBI
4-Hydroxybenzoate, ion(1-)Generator
p-Hydroxybenzoic acidGenerator
4-Hydroxybenzoic acidGenerator
HydroxybenzoateGenerator
Chemical FormulaC7H5O3
Average Molecular Weight137.1128
Monoisotopic Molecular Weight137.023869026
IUPAC Name4-hydroxybenzoate
Traditional Namehydroxybenzoic acid
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C([O-])=O
InChI Identifier
InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1
InChI KeyFJKROLUGYXJWQN-UHFFFAOYSA-M
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
  • Phenoxide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0.82ALOGPS
logP1.33ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)4.38ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.13 m³·mol⁻¹ChemAxon
Polarizability12.49 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
AllCCS[M+H]+129.34732859911
AllCCS[M+H-H2O]+124.64232859911
AllCCS[M+Na]+135.00432859911
AllCCS[M+NH4]+133.73732859911
AllCCS[M-H]-123.27632859911
AllCCS[M+Na-2H]-124.83832859911
AllCCS[M+HCOO]-126.60332859911
DeepCCS[M+H]+131.69730932474
DeepCCS[M-H]-128.59730932474
DeepCCS[M-2H]-165.52230932474
DeepCCS[M+Na]+140.32530932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 10V, Positive-QTOFsplash10-000i-0900000000-927e04363d2222b30cf92016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 20V, Positive-QTOFsplash10-004r-2900000000-d6952ae0c6eb0c5d74b52016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 40V, Positive-QTOFsplash10-01t9-6900000000-71f80884ae9c046e07902016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 10V, Negative-QTOFsplash10-000i-0900000000-e7dfdd5a07aa8b112a112016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 20V, Negative-QTOFsplash10-000i-0900000000-5d298935c095e62a2e762016-09-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-hydroxybenzoate 40V, Negative-QTOFsplash10-00ku-9400000000-d3c9dec29ffe931df7fd2016-09-12Wishart 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 IDFDB030501
KNApSAcK IDC00008902
Chemspider ID94748
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound105001
PDB IDNot Available
ChEBI ID17879
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