Showing Compound acetate (FDB030644)

Record Information

Version

1.0

Creation date

2015-05-07 19:41:15 UTC

Update date

2020-09-17 15:34:38 UTC

Primary ID

FDB030644

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

acetate

Description

acetate, also known as ethanoat or acetic acid ion, 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. acetate is a weakly acidic compound (based on its pKa). acetate has been detected, but not quantified in, several different foods, such as chervils, sorghums, black huckleberries, giant butterburs, and hickory nuts. This could make acetate a potential biomarker for the consumption of these foods. acetate is a potentially toxic compound.

CAS Number

71-50-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
ACETATE ion	ChEBI
Acetic acid, ion(1-)	ChEBI
Azetat	ChEBI
CH3-COO(-)	ChEBI
Ethanoat	ChEBI
Ethanoate	ChEBI
MeCO2 anion	ChEBI
ACETic acid ion	Generator
Acetate, ion(1-)	Generator
Ethanoic acid	Generator
Acetic acid	Generator
Acetate	Generator
VoSoL	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	490 g/L	ALOGPS
logP	-0.29	ALOGPS
logP	-0.22	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	4.54	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.48 m³·mol⁻¹	ChemAxon
Polarizability	4.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H3O2

IUPAC name

acetate

InChI Identifier

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

InChI Key

QTBSBXVTEAMEQO-UHFFFAOYSA-M

Isomeric SMILES

CC([O-])=O

Average Molecular Weight

59.044

Monoisotopic Molecular Weight

59.01330434

Classification

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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monocarboxylic acid anion (CHEBI:30089 )
a carboxylate (ACET )

Ontology

Disposition

Biological location:

Subcellular:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-f5685ebb25f1bef6afea	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-f6251d3582ace30e2bab	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-9000000000-7848c7adcde448d800ac	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-0828d9d6bd37d8a55106	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-97ec887bce4752e1c84d	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-22e58030e49b08ff4d50	Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound acetate (FDB030644)

Structure for FDB030644 (acetate)