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Showing metabocard for Methyl acetate (HMDB0031523)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:49 UTC
Update Date2023-02-21 17:20:45 UTC
HMDB IDHMDB0031523
Secondary Accession Numbers
  • HMDB31523
Metabolite Identification
Common NameMethyl acetate
DescriptionMethyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Methyl acetate is present in apple, grape, banana and other fruits. Methyl acetate is a flavouring ingredient and it is an ester that, in the laboratory, is synthesized from acetic acid and methanol in the presence of strong acids such as sulfuric acid in an esterification reaction. In the presence of strong bases such as sodium hydroxide or strong acids such as hydrochloric acid or sulfuric acid it is hydrolyzed back into methanol and acetic acid, especially at elevated temperature. Methyl acetate, also known as acetic acid methyl ester or methyl ethanoate, is a clear, flammable liquid with a characteristic, not unpleasant smell like certain glues or nail polish removers. Methyl acetate has characteristics very similar to its analog ethyl acetate. Methyl acetate is used as a solvent in glues, paints, and nail polish removers, in chemical reactions, and for extractions. Methyl acetate is a non-polar (lipophilic) to weakly polar (hydrophilic) aprotic solvent. Methyl acetate has a solubility of 25% in water at room temperature. At elevated temperature its solubility in water is much higher. Methyl acetate is not stable in the presence of strong aqueous bases or acids. The conversion of methyl acetate back into its components, by an acid, is a first-order reaction with respect to the ester. The reaction of methyl acetate and a base, for example sodium hydroxide, is a second-order reaction with respect to both reactants
Structure
Data?1677000045
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031523 (Methyl acetate)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031523 (Methyl acetate)

HMDB0031523
     RDKit          3D
Methyl acetate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.8789    0.1052    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.2681    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.1667   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    0.0052    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.6941   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    0.9788   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.1590    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.8615   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.3477   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.1070    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -0.5532    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  END
Download

3D SDF for HMDB0031523 (Methyl acetate)


  Mrv1652303202019002D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031523

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3

> <INCHI_KEY>
KXKVLQRXCPHEJC-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.361112535353955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl acetate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.07745165833333349

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.985074750252889

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
17.4128

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031523 (Methyl acetate)

HMDB0031523
     RDKit          3D
Methyl acetate
 11 10  0  0  0  0  0  0  0  0999 V2000
    1.8789    0.1052    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378    0.2681    0.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4772   -0.1667   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8791    0.0052    0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495   -0.6941   -1.3968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013    0.9788   -0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5039    0.1590    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -0.8615   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045   -0.3477   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    1.1070    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -0.5532    1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  4  9  1  0
  4 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0031523 (Methyl acetate)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    4    5                                                  
CONECT    4    3                                                            
CONECT    5    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031523 (Methyl acetate)

COMPND    HMDB0031523
HETATM    1  C1  UNL     1       1.879   0.105   0.130  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.538   0.268   0.526  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.477  -0.167  -0.308  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.879   0.005   0.110  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.149  -0.694  -1.397  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.201   0.979  -0.489  1.00  0.00           H  
HETATM    7  H2  UNL     1       2.504   0.159   1.058  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.085  -0.862  -0.357  1.00  0.00           H  
HETATM    9  H4  UNL     1      -2.604  -0.348  -0.649  1.00  0.00           H  
HETATM   10  H5  UNL     1      -2.013   1.107   0.323  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.084  -0.553   1.053  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3
CONECT    3    4    5    5
CONECT    4    9   10   11
END
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SMILES for HMDB0031523 (Methyl acetate)

COC(C)=O
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INCHI for HMDB0031523 (Methyl acetate)

InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Acetate de methyleChEBI
Acetic acid methyl esterChEBI
AcOMeChEBI
CH3CO2CH3ChEBI
CH3COOCH3ChEBI
DevotonChEBI
MeOAcChEBI
Methyl ethanoateChEBI
MethylacetatChEBI
TeretonChEBI
Acetic acid de methyleGenerator
Acetate methyl esterGenerator
Methyl ethanoic acidGenerator
Methyl acetic acidGenerator
Acetic acid, methyl esterHMDB
Acetic acid,methyl esterHMDB
Ethyl ester OF monoacetic acidHMDB
FEMA 2676HMDB
HSDB 95HMDB
METHYL acetATE, 97%HMDB
Methyl acetic esterHMDB
Methyl ester OF acetic acidHMDB
Methyl-acetateHMDB
MethylacetaatHMDB
Methyle (acetate de)HMDB
Methylester kiseliny octoveHMDB
MetileHMDB
Metile (acetato di)HMDB
Octan metyluHMDB
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Namemethyl acetate
Traditional Namemethyl acetate
CAS Registry Number79-20-9
SMILES
COC(C)=O
InChI Identifier
InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
InChI KeyKXKVLQRXCPHEJC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentMethyl esters
Alternative Parents
Substituents
  • Methyl ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-98.7 °CNot Available
Boiling Point535.70 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility243 mg/mL at 20 °CNot Available
LogP0.18Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility259 g/LALOGPS
logP0.18ALOGPS
logP-0.077ChemAxon
logS0.54ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.41 m³·mol⁻¹ChemAxon
Polarizability7.36 ųChemAxon
Number of Rings0ChemAxon
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]+113.44731661259
DarkChem[M-H]-106.531661259
DeepCCS[M+H]+122.81330932474
DeepCCS[M-H]-120.91830932474
DeepCCS[M-2H]-156.2530932474
DeepCCS[M+Na]+130.51430932474
AllCCS[M+H]+123.232859911
AllCCS[M+H-H2O]+118.732859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.532859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-136.432859911
AllCCS[M+HCOO]-142.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl acetateCOC(C)=O824.1Standard polar33892256
Methyl acetateCOC(C)=O505.9Standard non polar33892256
Methyl acetateCOC(C)=O556.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-4756b467f06f20361e442017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-5159f548daf4863c7b5f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-8e16bef1c0d338a208172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-4756b467f06f20361e442018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-5159f548daf4863c7b5f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl acetate EI-B (Non-derivatized)splash10-0006-9000000000-8e16bef1c0d338a208172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-2e654baf975da65a4e692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-b1ba1d5d07d16b762fc52015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Methyl acetate LC-ESI-QFT , negative-QTOFsplash10-00di-9000000000-b1f6888fe1c824f0554a2020-07-21HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 10V, Positive-QTOFsplash10-004i-9000000000-b2ff0c2f4a7b9a3ec3802016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 20V, Positive-QTOFsplash10-004i-9000000000-b923d9ac4ee5f8a0dc112016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-5281419eb66f1a975c162016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 10V, Negative-QTOFsplash10-00di-9000000000-6fa6e544dfea79b0c7702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 20V, Negative-QTOFsplash10-00di-9000000000-bfa93bd1d3be434922762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 40V, Negative-QTOFsplash10-0006-9000000000-edf31adaab90917da7812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 10V, Negative-QTOFsplash10-00di-9000000000-a18665b48b96b6efae4c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 20V, Negative-QTOFsplash10-00dl-9000000000-c017bec70f7f1f943e1c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 40V, Negative-QTOFsplash10-0006-9000000000-38f5194f74dd1669b1f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 10V, Positive-QTOFsplash10-0006-9000000000-6ec74bc1ba5c32a6e9ad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 20V, Positive-QTOFsplash10-0006-9000000000-0825639de956c49337542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl acetate 40V, Positive-QTOFsplash10-0006-9000000000-87bbaed151efac0845912021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Bothautism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008125
KNApSAcK IDC00048479
Chemspider ID6335
KEGG Compound IDC17530
BioCyc IDMETHYL-ACETATE
BiGG IDNot Available
Wikipedia LinkMethyl_acetate
METLIN IDNot Available
PubChem Compound6584
PDB IDNot Available
ChEBI ID77700
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1502751
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
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  2. Lu C, Lin MR, Wey I: Removal of acetone and methylacetate mixtures from waste gases by a trickle-bed air biofilter. Environ Technol. 2002 Mar;23(3):243-52. [PubMed:11999986 ]
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  7. Lu C, Lin MR, Lin J: Treatment of methylacetate waste gas using a trickle-bed air biofilter. Waste Manag. 2001;21(6):489-98. [PubMed:11478616 ]
  8. Aleksandrov SL, Antonov VK: [Quantum chemistry analysis of the mechanism of action of proteolytic enzymes. II. Nucleophilic attack]. Mol Biol (Mosk). 1984 Nov-Dec;18(6):1576-82. [PubMed:6097813 ]
  9. Navas PB: [Chemical composition of the virgin oil obtained by mechanical pressing form several grape seed varieties (Vitis vinifera L.) with emphasis on minor constituents]. Arch Latinoam Nutr. 2009 Jun;59(2):214-9. [PubMed:19719020 ]
  10. Defoer N, Van Langenhove H: Variability and repeatability of olfactometric results of n-butanol, pig odour and a synthetic gas mixture. Water Sci Technol. 2004;50(4):65-73. [PubMed:15484744 ]
  11. Caesar R, Frank N, Wiessler M: Stability of various alpha-esters of 1-(N-methyl-N-nitrosamino)-methanol in vitro and in vivo. Carcinogenesis. 1984 Oct;5(10):1231-4. [PubMed:6548422 ]
  12. Qiu F, Taylor AW, Men S, Villar-Garcia IJ, Licence P: An ultra high vacuum-spectroelectrochemical study of the dissolution of copper in the ionic liquid (N-methylacetate)-4-picolinium bis(trifluoromethylsulfonyl)imide. Phys Chem Chem Phys. 2010 Feb 28;12(8):1982-90. doi: 10.1039/b924985k. Epub 2010 Jan 26. [PubMed:20145868 ]
  13. Stamato FM, Longo E, Ferreira R, Tapia O: The catalytic mechanism of serine proteases. III. An Indo-ISCRF study of the methylacetate docking in alpha-chymotrypsin. J Theor Biol. 1986 Jan 7;118(1):45-59. [PubMed:3754607 ]
  14. Naidoo S, Timiras PS: Effects of age on the metabolism of thyroid hormones by rat brain tissue in vitro. Dev Neurosci. 1979;2(5):213-24. [PubMed:535533 ]
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  17. Agudoawu SA, Yiu SH, Wallace JL, Knaus EE: Synthesis and analgesic activity of 2-methyl-2-[1-(3-benzoyl-4-substituted-1,4-dihydropyridyl)]acetic acid methyl esters, acetic acids, and acetamides. Arch Pharm (Weinheim). 1999 Jun;332(6):213-8. [PubMed:10399491 ]
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