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Showing metabocard for 4-Hydroxyphenyl acetate (HMDB0060390)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2013-05-17 00:58:58 UTC
Update Date2023-02-21 17:29:57 UTC
HMDB IDHMDB0060390
Secondary Accession Numbers
  • HMDB60390
Metabolite Identification
Common Name4-Hydroxyphenyl acetate
Description4-Hydroxyphenyl acetate, also known as hydroquinone monoacetate or 4-acetoxyphenol, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-Hydroxyphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Hydroxyphenyl acetate exists in all living organisms, ranging from bacteria to humans. These are aromatic compounds containing a benzene ring substituted by an hydroxyl group and an ester group.
Structure
Data?1677000597
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060390 (4-Hydroxyphenyl acetate)


  Mrv0541 05161317582D          

 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
    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    2.4750    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    2.0625    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  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
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
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3D MOL for HMDB0060390 (4-Hydroxyphenyl acetate)

HMDB0060390
     RDKit          3D
4-Hydroxyphenyl acetate
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.7726   -0.0322    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.2394    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4128    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.7709    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.5147   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.4242   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.1657   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.0073   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    0.2627   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.0827    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3429    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.8423    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.1402   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -0.9298    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5592   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.1042   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4036    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.0505    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4064    2.0354 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0060390 (4-Hydroxyphenyl acetate)


  Mrv0541 05161317582D          

 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
    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    2.4750    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    2.0625    0.0000 O   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
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  7  3  1  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
 10  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060390

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3

> <INCHI_KEY>
HBMCQTHGYMTCOF-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.104889179700365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxyphenyl acetate

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.2769414686666662

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.486557029236533

> <JCHEM_PKA_STRONGEST_BASIC>
-5.919228703815901

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.1713

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060390 (4-Hydroxyphenyl acetate)

HMDB0060390
     RDKit          3D
4-Hydroxyphenyl acetate
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.7726   -0.0322    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.2394    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398    1.4128    0.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.7709    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.5147   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.4242   -1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486   -0.1657   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6766    0.0073   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0136    0.2627   -0.6021 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -0.0827    0.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750   -0.3429    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1850    0.8423    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.1402   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9265   -0.9298    1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -0.5592   -2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306   -0.1042   -2.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6988    0.4036    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.0505    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.4064    2.0354 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
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0060390 (4-Hydroxyphenyl acetate)

HEADER    PROTEIN                                 16-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-13         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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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  -0.770   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      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    4    7                                                       
CONECT    3    5    7                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    1    9   11                                                  
CONECT    7    2    3   10                                                  
CONECT    8    4    5   11                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    6    8                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0060390 (4-Hydroxyphenyl acetate)

COMPND    HMDB0060390
HETATM    1  C1  UNL     1      -3.773  -0.032   0.507  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.333   0.239   0.264  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.940   1.413   0.150  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.388  -0.771   0.155  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.047  -0.515  -0.072  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.501  -0.424  -1.335  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.849  -0.166  -1.475  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.677   0.007  -0.378  1.00  0.00           C  
HETATM    9  O3  UNL     1       4.014   0.263  -0.602  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.132  -0.083   0.879  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.775  -0.343   1.027  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.185   0.842   1.051  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.292  -0.140  -0.488  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.926  -0.930   1.141  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.144  -0.559  -2.217  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.231  -0.104  -2.491  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.699   0.404   0.111  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.769   0.051   1.739  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.383  -0.406   2.035  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0060390 (4-Hydroxyphenyl acetate)

CC(=O)OC1=CC=C(O)C=C1
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INCHI for HMDB0060390 (4-Hydroxyphenyl acetate)

InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1,4-Benzenediol, monoacetateChEBI
4-AcetoxyphenolChEBI
4-HydroxyphenylacetateChEBI
Hydroquinone monoacetateChEBI
1,4-Benzenediol, monoacetic acidGenerator
4-Hydroxyphenylacetic acidGenerator
Hydroquinone monoacetic acidGenerator
4-Hydroxyphenyl acetic acidGenerator
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name4-hydroxyphenyl acetate
Traditional Name4-hydroxyphenyl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c1-6(9)11-8-4-2-7(10)3-5-8/h2-5,10H,1H3
InChI KeyHBMCQTHGYMTCOF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen 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
Water Solubility3.19 g/LALOGPS
logP1.44ALOGPS
logP1.28ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.49ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.17 m³·mol⁻¹ChemAxon
Polarizability15.1 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
DarkChem[M+H]+134.59831661259
DarkChem[M-H]-131.40731661259
DeepCCS[M+H]+130.78330932474
DeepCCS[M-H]-127.24230932474
DeepCCS[M-2H]-164.59230932474
DeepCCS[M+Na]+140.1330932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-130.432859911
AllCCS[M+Na-2H]-131.732859911
AllCCS[M+HCOO]-133.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenyl acetateCC(=O)OC1=CC=C(O)C=C12003.8Standard polar33892256
4-Hydroxyphenyl acetateCC(=O)OC1=CC=C(O)C=C11351.2Standard non polar33892256
4-Hydroxyphenyl acetateCC(=O)OC1=CC=C(O)C=C11389.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxyphenyl acetate,1TMS,isomer #1CC(=O)OC1=CC=C(O[Si](C)(C)C)C=C11425.1Semi standard non polar33892256
4-Hydroxyphenyl acetate,1TBDMS,isomer #1CC(=O)OC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C11664.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08fu-6900000000-b1e8d0b3779f26167eb52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl acetate GC-MS (1 TMS) - 70eV, Positivesplash10-05u6-4900000000-fea73f9904b507860f9f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxyphenyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 10V, Positive-QTOFsplash10-0udi-0900000000-999673e693d22b5eac002017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 20V, Positive-QTOFsplash10-0ik9-0900000000-67409650480179290c5c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 40V, Positive-QTOFsplash10-01si-9200000000-62061c0677f8db34b9e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 10V, Negative-QTOFsplash10-0zfr-0900000000-dd1ee65787e2355066b92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 20V, Negative-QTOFsplash10-0pb9-0900000000-b2ef5df7860cf43ddd3a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 40V, Negative-QTOFsplash10-0a4i-6900000000-4109fee95be3dd31f1f42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 10V, Positive-QTOFsplash10-0w29-0900000000-034981f706418930ce502021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 20V, Positive-QTOFsplash10-01q9-7900000000-c3edc581e335958c2d342021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 40V, Positive-QTOFsplash10-0a4i-9600000000-9ed660ee47e8357c01e82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 10V, Negative-QTOFsplash10-0zfr-0900000000-19733ae9c90afa0984132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 20V, Negative-QTOFsplash10-0a4i-0900000000-9a40474d0d3148a67ff22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxyphenyl acetate 40V, Negative-QTOFsplash10-0a4i-9800000000-a57991db9d50d60225e92021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified11.0-24.1 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified14.01-41.6 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 details
UrineDetected and Quantified15.5-59.1 umol/mmol creatinineInfant (0-1 year old)Female
Normal		 details
UrineDetected and Quantified16-34.0 umol/mmol creatinineInfant (0-1 year old)Male
Normal		 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 IDC13636
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound96009
PDB IDNot Available
ChEBI ID31128
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

Enzyme Details
1. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Reactions
4-Hydroxyphenyl acetate + Water → Hydroquinone + Acetic aciddetails
Enzyme Details
2. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Reactions
4-Hydroxyphenyl acetate + Water → Hydroquinone + Acetic aciddetails
Enzyme Details
3. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Reactions
4-Hydroxyphenyl acetate + Water → Hydroquinone + Acetic aciddetails