Livestock Metabolome Database: Showing metabocard for Acetic acid (LMDB00014)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:40:29 UTC

Update Date

2021-04-30 20:57:57 UTC

Lmdb

LMDB00014

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetic acid

Description

Acetic 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide acetique	ChEBI
AcOH	ChEBI
CH3-COOH	ChEBI
CH3CO2H	ChEBI
e 260	ChEBI
e-260	ChEBI
e260	ChEBI
Essigsaeure	ChEBI
Ethanoic acid	ChEBI
Ethoic acid	ChEBI
Ethylic acid	ChEBI
HOAc	ChEBI
INS no. 260	ChEBI
MeCO2h	ChEBI
MeCOOH	ChEBI
Methanecarboxylic acid	ChEBI
Glacial acetic acid	Kegg
Acetasol	Kegg
Ethanoate	Generator
Ethoate	Generator
Ethylate	Generator
Methanecarboxylate	Generator
Glacial acetate	Generator
Acetate	Generator
Kyselina octova	HMDB
Vinegar	HMDB
Vinegar acid	HMDB
Acid, acetic	HMDB
Acetic acid glacial	HMDB
Acid glacial, acetic	HMDB
Acid, glacial acetic	HMDB
Acetic acid, glacial	HMDB
Glacial, acetic acid	HMDB

Chemical Formula

C₂H₄O₂

Average Molecular Weight

60.052

Monoisotopic Molecular Weight

60.021129372

IUPAC Name

acetic acid

Traditional Name

acetic acid

CAS Registry Number

64-19-7

SMILES

CC(O)=O

InChI Identifier

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

InChI Key

QTBSBXVTEAMEQO-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:15366 )
Straight chain fatty acids (C00033 )
Saturated fatty acids (C00033 )
Straight chain fatty acids (LMFA01010002 )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.12	ALOGPS
logP	-0.22	ChemAxon
logS	0.73	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	12.64 m³·mol⁻¹	ChemAxon
Polarizability	5.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0007-9000000000-a9a21f72ec25efbc1650	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0007-9000000000-a9a21f72ec25efbc1650	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-9000000000-b96ad978047d68715939	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00du-9100000000-8154631f77f485ee31b9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-03di-9000000000-044b361cb9f5775c43fe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-01ox-9000000000-6437eb5f6a38c054dc37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0006-9000000000-0505dfa8ee07a18a3ef3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-0007-9000000000-a0d65dd4e056c1482aaa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-0a4i-9000000000-a845ea0157abb3d7783b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0a4i-9000000000-42ec023f024176a1c692	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0a4i-9000000000-2bbab52cd9d076b89b2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0a4i-9000000000-fb6d2f6298dd5bc37c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0a4i-9000000000-bc47c47ade16451259c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-a845ea0157abb3d7783b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-42ec023f024176a1c692	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-2bbab52cd9d076b89b2c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-fb6d2f6298dd5bc37c2e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-bc47c47ade16451259c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-528a9b0672006e635695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-a784dfc5bd03549bc072	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ox-9000000000-b71ac391a2b191d6ef01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-034375837c4c93ddf819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f031d1f9ac695f944bbd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-64f8448a12a6d78d84e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-91545f233d6bc755c516	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-ee98b120aa7fd044da72	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-87bbaed151efac084591	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-01oy-9000000000-181ada67a3e5798d4419	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not 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

Biofluid	Status	Value	Condition	Species	Reference	Details
Brain	Detected but not Quantified	Not Applicable	Not Available	Ovine	25959287	details
Cerebrospinal Fluid (CSF)	Detected but not Quantified	Not Applicable	Not Available	Ovine	17510975	details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25637742	details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	S. F. Graham, T. ...	details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Feces	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Jejunum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21584308	details
Kidney	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Kidney perfusate	Detected but not Quantified	Not Applicable	Not Available	Porcine	25502759	details
Liver	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Lung	Detected and Quantified	0.031+/-0.003 umol/g	Not Available	Porcine	23412987	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	25637742	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Porcine	24200563	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	S. F. Graham, T. ...	details
Meat	Detected and Quantified	3.19+/-0.75 umol/g	Not Available	Bovine	S. F. Graham, T. ...	details
Meat	Detected and Quantified	4.44+/-0.95 umol/g	Not Available	Bovine	S. F. Graham, T. ...	details
Meat	Detected and Quantified	5.17+/-1.07 umol/g	Not Available	Bovine	S. F. Graham, T. ...	details
Meat	Detected and Quantified	7.29+/-1.47 umol/g	Not Available	Bovine	S. F. Graham, T. ...	details
Meat	Detected and Quantified	111.28 +/- 14.21 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	252.43 +/- 27.85 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	261.32 +/- 30.52 uM	Not Available	Bovine	20831251	details
Meat	Detected and Quantified	274.35 +/- 13.29 uM	Not Available	Bovine	20831251	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	23738862	details
Milk	Detected and Quantified	13-37 uM	Not Available	Bovine	23497994	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	23182357	details
Milk	Detected but not Quantified	Not Applicable	Not Available	Bovine	25087032	details
Milk	Detected and Quantified	13-37 uM	Not Available	Bovine	22098372	details
Milk	Detected and Quantified	108-701 uM	Not Available	Bovine	20338431	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	24937646	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	25502722	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Bovine	24440255	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	21859467	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Porcine	22673149	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Equine	21496096	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Rumen	Detected but not Quantified	Not Applicable	Not Available	Bovine	Hanne Christine B...	details
Ruminal Fluid	Detected and Quantified	63200 +/- 2160 uM	Not Available	Bovine	22706048	details
Ruminal Fluid	Detected and Quantified	69700 +/- 1100 uM	Not Available	Bovine	22706048	details
Ruminal Fluid	Detected and Quantified	78900 +/- 1900 uM	Not Available	Bovine	22706048	details
Ruminal Fluid	Detected but not Quantified	Not Applicable	Not Available	Bovine	24617926	details
Ruminal Fluid	Detected and Quantified	62730 uM	Not Available	Caprine	25471302	details
Ruminal Fluid	Detected and Quantified	60490 uM	Not Available	Caprine	25471302	details
Ruminal Fluid	Detected and Quantified	59490 uM	Not Available	Caprine	25471302	details
Ruminal Fluid	Detected and Quantified	43700 +/- 2700 uM	Not Available	Caprine	22706048	details
Ruminal Fluid	Detected and Quantified	45,000 +/- 2,700 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	54,620 +/- 7,940 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	56,350 +/- 7,280 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	60,100 +/- 5,800 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	61,000 +/- 5,800 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	64,280 +/- 6,040 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	54600 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	56300 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	60100 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	64270 uM	Not Available	Bovine	22959937	details
Ruminal Fluid	Detected and Quantified	41400 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	43800 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	47600 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	56500 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	781000 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Ruminal Fluid	Detected and Quantified	737000-750000 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Ruminal Fluid	Detected and Quantified	758000-767000 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Serum	Detected and Quantified	820.3498 +/- 366.8342 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	172.42 +/- 69.91 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	815.5969 +/- 411.917 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	929.1815 +/- 273.4442 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	508.0643 +/- 325.1462 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21942754	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	18989615	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	23255817	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	22761248	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21584308	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected and Quantified	771.6076 +/- 281.6082 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	520.9281 +/- 256.352 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Ovine	21142080	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Porcine	21429726	details
Serum	Detected and Quantified	513.1616 +/- 263.0488 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	533.7844 +/- 191.5271 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	666.1165 +/- 272.2926 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	622.0201 +/- 200.8056 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	1080.284 +/- 670.5003 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	481.7063 +/- 106.6417 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	831.7174 +/- 436.6563 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	623.97 +/- 157.4145 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	382.2673 +/- 334.8092 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	747.6861 +/- 387.9 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	532.1301 +/- 193.1924 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	841.1382 +/- 414.5294 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	559.934 +/- 186.6392 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	476.9409 +/- 221.1699 uM	Normal	Ovine	Goldansaz et al.,...	details
Synovial Fluid	Detected but not Quantified	Not Applicable	Not Available	Ovine	25283885	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	22059599	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	21761043	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Equine	E. E. Escalona, J...	details
Vitreous Humour	Detected but not Quantified	Not Applicable	Not Available	Caprine	24845217	details