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Record Information
Version1.0
Creation Date2016-07-13 19:40:29 UTC
Update Date2021-04-30 20:57:57 UTC
LmdbLMDB00014
Secondary Accession NumbersNone
Metabolite Identification
Common NameAcetic acid
DescriptionAcetic acid is one of the simplest carboxylic acids. It is an important chemical reagent and industrial chemical that is used in the production of plastic soft drink bottles, photographic film; and polyvinyl acetate for wood glue, as well as many synthetic fibres and fabrics. In households diluted acetic acid is often used as a cleaning agent. In the food industry acetic acid is used as an acidity regulator. The acetyl group, derived from acetic acid, is fundamental to the biochemistry of virtually all forms of life. When bound to coenzyme A it is central to the metabolism of carbohydrates and fats. However, the concentration of free acetic acid in cells is kept at a low level to avoid disrupting the control of the pH of the cell contents. Acetic acid is produced and excreted by certain bacteria, notably the Acetobacter genus and Clostridium acetobutylicum. These bacteria are found universally in foodstuffs, water, and soil, and acetic acid is produced naturally as fruits and some other foods spoil. Acetic acid is also a component of the vaginal lubrication of animals and other primates, where it appears to serve as a mild antibacterial agent.
Structure
Thumb
Synonyms
ValueSource
Acide acetiqueChEBI
AcOHChEBI
CH3-COOHChEBI
CH3CO2HChEBI
e 260ChEBI
e-260ChEBI
e260ChEBI
EssigsaeureChEBI
Ethanoic acidChEBI
Ethoic acidChEBI
Ethylic acidChEBI
HOAcChEBI
INS no. 260ChEBI
MeCO2hChEBI
MeCOOHChEBI
Methanecarboxylic acidChEBI
Glacial acetic acidKegg
AcetasolKegg
EthanoateGenerator
EthoateGenerator
EthylateGenerator
MethanecarboxylateGenerator
Glacial acetateGenerator
AcetateGenerator
Kyselina octovaHMDB
VinegarHMDB
Vinegar acidHMDB
Acid, aceticHMDB
Acetic acid glacialHMDB
Acid glacial, aceticHMDB
Acid, glacial aceticHMDB
Acetic acid, glacialHMDB
Glacial, acetic acidHMDB
Chemical FormulaC2H4O2
Average Molecular Weight60.052
Monoisotopic Molecular Weight60.021129372
IUPAC Nameacetic acid
Traditional Nameacetic acid
CAS Registry Number64-19-7
SMILES
CC(O)=O
InChI Identifier
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.12ALOGPS
logP-0.22ChemAxon
logS0.73ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.64 m³·mol⁻¹ChemAxon
Polarizability5.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-a9a21f72ec25efbc1650Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0007-9000000000-a9a21f72ec25efbc1650Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-9000000000-b96ad978047d68715939Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9100000000-8154631f77f485ee31b9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-03di-9000000000-044b361cb9f5775c43feSpectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-01ox-9000000000-6437eb5f6a38c054dc37Spectrum
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-0505dfa8ee07a18a3ef3Spectrum
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-0007-9000000000-a0d65dd4e056c1482aaaSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negativesplash10-0a4i-9000000000-a845ea0157abb3d7783bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negativesplash10-0a4i-9000000000-42ec023f024176a1c692Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negativesplash10-0a4i-9000000000-2bbab52cd9d076b89b2cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negativesplash10-0a4i-9000000000-fb6d2f6298dd5bc37c2eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negativesplash10-0a4i-9000000000-bc47c47ade16451259c7Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-a845ea0157abb3d7783bSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-42ec023f024176a1c692Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-2bbab52cd9d076b89b2cSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-fb6d2f6298dd5bc37c2eSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , negativesplash10-0a4i-9000000000-bc47c47ade16451259c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-528a9b0672006e635695Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-a784dfc5bd03549bc072Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ox-9000000000-b71ac391a2b191d6ef01Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-034375837c4c93ddf819Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-f031d1f9ac695f944bbdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-64f8448a12a6d78d84e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-c01bbbf5bed889264ddbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-91545f233d6bc755c516Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-ee98b120aa7fd044da72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-87bbaed151efac084591Spectrum
MSMass Spectrum (Electron Ionization)splash10-01oy-9000000000-181ada67a3e5798d4419Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableSpectrum
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Brain
  • Cerebrospinal Fluid (CSF)
  • Colostrum
  • Feces
  • Jejunum
  • Kidney
  • Kidney perfusate
  • Liver
  • Lung
  • Meat
  • Milk
  • Plasma
  • Rumen
  • Ruminal Fluid
  • Serum
  • Synovial Fluid
  • Urine
  • Vitreous Humour
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
BrainDetected but not QuantifiedNot ApplicableNot AvailableOvine details
Cerebrospinal Fluid (CSF)Detected but not QuantifiedNot ApplicableNot AvailableOvine details
ColostrumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
ColostrumDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • S. F. Graham, T. ...
details
FecesDetected but not QuantifiedNot ApplicableNot AvailableOvine details
FecesDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
JejunumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
KidneyDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
Kidney perfusateDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
LiverDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
LungDetected and Quantified0.031+/-0.003 umol/gNot AvailablePorcine details
MeatDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MeatDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
MeatDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • S. F. Graham, T. ...
details
MeatDetected and Quantified3.19+/-0.75 umol/gNot AvailableBovine
    • S. F. Graham, T. ...
details
MeatDetected and Quantified4.44+/-0.95 umol/gNot AvailableBovine
    • S. F. Graham, T. ...
details
MeatDetected and Quantified5.17+/-1.07 umol/gNot AvailableBovine
    • S. F. Graham, T. ...
details
MeatDetected and Quantified7.29+/-1.47 umol/gNot AvailableBovine
    • S. F. Graham, T. ...
details
MeatDetected and Quantified111.28 +/- 14.21 uMNot AvailableBovine details
MeatDetected and Quantified252.43 +/- 27.85 uMNot AvailableBovine details
MeatDetected and Quantified261.32 +/- 30.52 uMNot AvailableBovine details
MeatDetected and Quantified274.35 +/- 13.29 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected and Quantified13-37 uMNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected but not QuantifiedNot ApplicableNot AvailableBovine details
MilkDetected and Quantified13-37 uMNot AvailableBovine details
MilkDetected and Quantified108-701 uMNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableBovine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableOvine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableEquine details
PlasmaDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
RumenDetected but not QuantifiedNot ApplicableNot AvailableBovine
    • Hanne Christine B...
details
Ruminal FluidDetected and Quantified63200 +/- 2160 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified69700 +/- 1100 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified78900 +/- 1900 uMNot AvailableBovine details
Ruminal FluidDetected but not QuantifiedNot ApplicableNot AvailableBovine details
Ruminal FluidDetected and Quantified62730 uMNot AvailableCaprine details
Ruminal FluidDetected and Quantified60490 uMNot AvailableCaprine details
Ruminal FluidDetected and Quantified59490 uMNot AvailableCaprine details
Ruminal FluidDetected and Quantified43700 +/- 2700 uMNot AvailableCaprine details
Ruminal FluidDetected and Quantified45,000 +/- 2,700 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified54,620 +/- 7,940 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified56,350 +/- 7,280 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified60,100 +/- 5,800 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified61,000 +/- 5,800 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified64,280 +/- 6,040 uMNot AvailableBovine
    • Saleem F, Bouatra...
details
Ruminal FluidDetected and Quantified54600 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified56300 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified60100 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified64270 uMNot AvailableBovine details
Ruminal FluidDetected and Quantified41400 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified43800 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified47600 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified56500 uMNot AvailableBovine
    • Burim NA, Qendrim...
details
Ruminal FluidDetected and Quantified781000 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
Ruminal FluidDetected and Quantified737000-750000 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
Ruminal FluidDetected and Quantified758000-767000 uMNot AvailableOvine
    • M.L.K. Bonsi, P.O...
details
SerumDetected and Quantified820.3498 +/- 366.8342 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified172.42 +/- 69.91 uMNot AvailableOvine
    • Candidate serum m...
details
SerumDetected and Quantified815.5969 +/- 411.917 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified929.1815 +/- 273.4442 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified508.0643 +/- 325.1462 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableBovine details
SerumDetected and Quantified771.6076 +/- 281.6082 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified520.9281 +/- 256.352 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected but not QuantifiedNot ApplicableNot AvailableOvine details
SerumDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
SerumDetected and Quantified513.1616 +/- 263.0488 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified533.7844 +/- 191.5271 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified666.1165 +/- 272.2926 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified622.0201 +/- 200.8056 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified1080.284 +/- 670.5003 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified481.7063 +/- 106.6417 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified831.7174 +/- 436.6563 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified623.97 +/- 157.4145 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified382.2673 +/- 334.8092 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified747.6861 +/- 387.9 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified532.1301 +/- 193.1924 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified841.1382 +/- 414.5294 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified559.934 +/- 186.6392 uM
Normal
Ovine
    • Goldansaz et al.,...
details
SerumDetected and Quantified476.9409 +/- 221.1699 uM
Normal
Ovine
    • Goldansaz et al.,...
details
Synovial FluidDetected but not QuantifiedNot ApplicableNot AvailableOvine details
UrineDetected but not QuantifiedNot ApplicableNot AvailableBovine details
UrineDetected but not QuantifiedNot ApplicableNot AvailablePorcine details
UrineDetected but not QuantifiedNot ApplicableNot AvailableEquine
    • E. E. Escalona, J...
details
Vitreous HumourDetected but not QuantifiedNot ApplicableNot AvailableCaprine details
DrugBank IDDB03166
HMDB IDHMDB0000042
FooDB IDFDB019725
Phenol Explorer IDNot Available
KNApSAcK IDC00001176
BiGG ID33590
BioCyc IDACET
METLIN ID3206
PDB IDNot Available
Wikipedia LinkAcetic_acid
Chemspider ID171
ChEBI ID15366
PubChem Compound ID176
Kegg Compound IDC00033
YMDB IDYMDB00056
ECMDB IDECMDB00042
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available