Showing Compound Card for Acetic acid (CDB000547)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesenzymes (1) Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-19 00:43:02 UTC
Updated at2020-12-07 19:07:30 UTC
CannabisDB IDCDB000547
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAcetic acid
DescriptionAcetic acid, also known as acetATE ion or ethanoat, 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. Acetic acid is a drug. Acetic acid is a weakly acidic compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ACETATE ionChEBI
Acetic acid, ion(1-)ChEBI
AzetatChEBI
CH3-COO(-)ChEBI
EthanoatChEBI
EthanoateChEBI
MeCO2 anionChEBI
ACETic acid ionGenerator
Acetate, ion(1-)Generator
Ethanoic acidGenerator
Acetic acidGenerator
AcetateGenerator
VoSoLMeSH
Chemical FormulaC2H3O2
Average Molecular Weight59.04
Monoisotopic Molecular Weight59.0133
IUPAC Nameacetate
Traditional Nameacetate
CAS Registry Number758-12-3
SMILES
CC([O-])=O
InChI Identifier
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI KeyQTBSBXVTEAMEQO-UHFFFAOYSA-M
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
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point16 to 17 °CWikipedia
Boiling Point118 to 119 °CWikipedia
Water Solubility0Wikipedia
logP-0.28Wikipedia
Predicted Properties
PropertyValueSource
logP-0.29ALOGPS
logP-0.22ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)4.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity23.48 m³·mol⁻¹ChemAxon
Polarizability4.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-f5685ebb25f1bef6afea2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-f6251d3582ace30e2bab2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ot-9000000000-7848c7adcde448d800ac2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9000000000-0828d9d6bd37d8a551062016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-97ec887bce4752e1c84d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-22e58030e49b08ff4d502016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
Enzymes
Protein NameGene NameLocusUniprot IDDetails
Polycystic kidney disease 2-like 1 proteinPKD2L110q24Q9P0L9 details
TransportersNot Available
Metal Bindings
Protein NameGene NameLocusUniprot IDDetails
Polycystic kidney disease 2-like 1 proteinPKD2L110q24Q9P0L9 details
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0159743
DrugBank IDDBMET01513
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030644
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDACET
BiGG IDNot Available
Wikipedia LinkAcetate
METLIN IDNot Available
PubChem Compound175
PDB IDNot Available
ChEBI ID30089
References
General ReferencesNot Available

Enzymes

Enzyme Details
1. Polycystic kidney disease 2-like 1 protein
General function:
Involved in calcium ion binding
Specific function:
May function as a subunit of an ion channel and act as a transducer of calcium-mediated signaling
Gene Name:
PKD2L1
Uniprot ID:
Q9P0L9
Molecular weight:
91981.2