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Showing metabocard for Phenyl acetate (HMDB0040733)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-12 02:18:36 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040733
Secondary Accession Numbers
  • HMDB40733
Metabolite Identification
Common NamePhenyl acetate
DescriptionPhenyl acetate, also known as acetylphenol, is an aromatic fatty acid metabolite of phenylalanine with potential antineoplastic activity. Naturally occurring in mammals, phenylacetate induces differentiation, growth inhibition, and apoptosis in tumor cells. Its mechanisms of action include decreased protein prenylation, activation of the peroxisome proliferation-activated receptors, inhibition of DNA methylation, and depletion of glutamine. Phenyl acetate 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. Phenyl acetate has a phenolic-like taste.
Structure
Data?1677000508
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040733 (Phenyl acetate)


  Mrv1652305271900262D          

 10 10  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
    0.7145   -0.4125    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    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  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  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040733 (Phenyl acetate)

HMDB0040733
     RDKit          3D
Phenyl acetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4927    0.6220   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2988   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.1015   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.4290    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.1343    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0433   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.6659   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.6258   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.5239    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.1624    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.7040   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3719    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.0818   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.0539   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.3862   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -0.9036   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.5515    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.9223    1.0018 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
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

3D SDF for HMDB0040733 (Phenyl acetate)


  Mrv1652305271900262D          

 10 10  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
    0.7145   -0.4125    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    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  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  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040733

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

> <INCHI_KEY>
IPBVNPXQWQGGJP-UHFFFAOYSA-N

> <FORMULA>
C8H8O2

> <MOLECULAR_WEIGHT>
136.1479

> <EXACT_MASS>
136.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.115643849777472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenyl acetate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.5805067903333332

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.141168547963835

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
37.190400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040733 (Phenyl acetate)

HMDB0040733
     RDKit          3D
Phenyl acetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4927    0.6220   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558    0.2988   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.1015   -1.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872    0.4290    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    0.1343    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    1.0433   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755    0.6659   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9306   -0.6258   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9880   -1.5239    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -1.1624    0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.7040   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3719    0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    0.0818   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.0539   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2145    1.3862   -0.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -0.9036   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335   -2.5515    0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260   -1.9223    1.0018 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
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
Download

PDB for HMDB0040733 (Phenyl acetate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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   4.620   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   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    1    9   10                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
Download

3D PDB for HMDB0040733 (Phenyl acetate)

COMPND    HMDB0040733
HETATM    1  C1  UNL     1       3.493   0.622  -0.051  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.056   0.299  -0.338  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.673  -0.102  -1.467  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.087   0.429   0.635  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.268   0.134   0.399  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.166   1.043  -0.045  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.475   0.666  -0.250  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.931  -0.626  -0.019  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.988  -1.524   0.433  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.672  -1.162   0.643  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.678   1.704  -0.215  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.679   0.372   0.999  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.172   0.082  -0.732  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.841   2.054  -0.233  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.214   1.386  -0.608  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.973  -0.904  -0.187  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.333  -2.552   0.620  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.026  -1.922   1.002  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0040733 (Phenyl acetate)

CC(=O)OC1=CC=CC=C1
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INCHI for HMDB0040733 (Phenyl acetate)

InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acetic acid,phenyl esterChEBI
AcetylphenolChEBI
Phenol acetateChEBI
Acetate,phenyl esterGenerator
Phenol acetic acidGenerator
Phenyl acetic acidGenerator
AcetatesHMDB
Acetic acid phenyl esterHMDB
Acetic acid, phenyl esterHMDB
AcetoxybenzeneHMDB
Acetyl phenolHMDB
FEMA 3958HMDB
Fenylester kyseliny octoveHMDB
Phenyl ester OF acetic acidHMDB
Chemical FormulaC8H8O2
Average Molecular Weight136.1479
Monoisotopic Molecular Weight136.0524295
IUPAC Namephenyl acetate
Traditional Namephenyl acetate
CAS Registry Number122-79-2
SMILES
CC(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyIPBVNPXQWQGGJP-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
  • 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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling Point196.00 to 198.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4639 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.49Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.19 g/LALOGPS
logP1.59ALOGPS
logP1.58ChemAxon
logS-1.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.19 m³·mol⁻¹ChemAxon
Polarizability14.12 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.48931661259
DarkChem[M-H]-126.02331661259
DeepCCS[M+H]+124.63530932474
DeepCCS[M-H]-121.42430932474
DeepCCS[M-2H]-158.34730932474
DeepCCS[M+Na]+133.62630932474
AllCCS[M+H]+127.732859911
AllCCS[M+H-H2O]+123.032859911
AllCCS[M+NH4]+132.132859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-126.132859911
AllCCS[M+Na-2H]-127.832859911
AllCCS[M+HCOO]-129.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenyl acetateCC(=O)OC1=CC=CC=C11693.1Standard polar33892256
Phenyl acetateCC(=O)OC1=CC=CC=C11053.0Standard non polar33892256
Phenyl acetateCC(=O)OC1=CC=CC=C11087.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-0b59e893a4f5460e26bb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-46bc16d1beb8d7789c2e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-aa83092457f08d6485252017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9100000000-3a877697eccd11d30a322017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate CI-B (Non-derivatized)splash10-0006-9200000000-4b4d6e5468823eb64bb22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-c511fa85854cadfd24e72017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-0b59e893a4f5460e26bb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-46bc16d1beb8d7789c2e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-aa83092457f08d6485252018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9100000000-3a877697eccd11d30a322018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate CI-B (Non-derivatized)splash10-0006-9200000000-4b4d6e5468823eb64bb22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-c511fa85854cadfd24e72018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-430a8b427074289f0ff22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl 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 - Phenyl acetate 10V, Positive-QTOFsplash10-000i-4900000000-efe914cd047a67f779412016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 20V, Positive-QTOFsplash10-000b-9500000000-941129b7d4167227cb1f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 40V, Positive-QTOFsplash10-0f6t-9000000000-804c6d0cab88699ce5382016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 10V, Negative-QTOFsplash10-000l-5900000000-49b7257e89dc1bbcb2e52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 20V, Negative-QTOFsplash10-0006-9400000000-263fdbf1ac16f47c6a722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 40V, Negative-QTOFsplash10-0006-9000000000-f5c0b0b4dd982189ae762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 10V, Negative-QTOFsplash10-000f-9500000000-6ee2df3563953c1813d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 40V, Negative-QTOFsplash10-0006-9000000000-26fe3a54b9ecd96d97d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 10V, Positive-QTOFsplash10-000i-3900000000-739559d29f9d623001382021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 20V, Positive-QTOFsplash10-00kb-9000000000-944653c5e1adaf49b1a12021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl acetate 40V, Positive-QTOFsplash10-0gb9-9000000000-7c512313bb952177a17c2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H 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+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedasymptomatic diverticulosis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not Specifiedsymptomatic uncomplicated diverticular disease details
Associated Disorders and Diseases
Disease References
Diverticular disease
  1. Tursi A, Mastromarino P, Capobianco D, Elisei W, Miccheli A, Capuani G, Tomassini A, Campagna G, Picchio M, Giorgetti G, Fabiocchi F, Brandimarte G: Assessment of Fecal Microbiota and Fecal Metabolome in Symptomatic Uncomplicated Diverticular Disease of the Colon. J Clin Gastroenterol. 2016 Oct;50 Suppl 1:S9-S12. doi: 10.1097/MCG.0000000000000626. [PubMed:27622378 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020542
KNApSAcK IDC00053673
Chemspider ID28969
KEGG Compound IDC15583
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenyl_acetate
METLIN IDNot Available
PubChem Compound31229
PDB IDNot Available
ChEBI ID8082
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1099401
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .