Record Information
Version1.0
Creation date2015-05-07 20:19:27 UTC
Update date2019-11-26 03:21:55 UTC
Primary IDFDB030863
Secondary Accession NumbersNot Available
Chemical Information
FooDB Nameformate
DescriptionFormate, also known as formic acid or methanoic acid, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Formate is soluble (in water) and a weakly acidic compound (based on its pKa). Formate can be found in a number of food items such as mammee apple, chicory roots, malabar spinach, and grapefruit, which makes formate a potential biomarker for the consumption of these food products. Formate (IUPAC name: methanoate) is the anion derived from formic acid. Its formula is represented in various equivalent ways: CHOO− or HCOO− or HCO2−. It is the product of deprotonation of formic acid. It is the simplest carboxylate anion. A formate (compound) is a salt or ester of formic acid .
CAS Number71-47-6
Structure
Thumb
Synonyms
SynonymSource
AminateChEBI
FormiateChEBI
Formic acid, ion(1-)ChEBI
FormylateChEBI
HCO2 AnionChEBI
Hydrogen carboxylateChEBI
MethanoateChEBI
Aminic acidGenerator
Formiic acidGenerator
Formate, ion(1-)Generator
Formylic acidGenerator
Hydrogen carboxylic acidGenerator
Methanoic acidGenerator
Formic acidGenerator
Aluminum formateMeSH
Ammonium formateMeSH
Ammonium tetraformateMeSH
Calcium formateMeSH
Chromic formateMeSH
Cobalt(II) formate dihydrateMeSH
Cobaltous formateMeSH
Cupric formateMeSH
Formic acid, 14C-labeledMeSH
Formic acid, aluminum saltMeSH
Formic acid, ammonium (2:1) saltMeSH
Formic acid, ammonium (4:1) saltMeSH
Formic acid, ammonium saltMeSH
Formic acid, cadmium saltMeSH
Formic acid, calcium saltMeSH
Formic acid, cesium saltMeSH
Formic acid, cobalt (+2) saltMeSH
Formic acid, copper (+2) saltMeSH
Formic acid, copper saltMeSH
Formic acid, copper, ammonium saltMeSH
Formic acid, copper, nickel saltMeSH
Formic acid, cromium (+3) saltMeSH
Formic acid, cromium (+3), sodium (4:1:1) saltMeSH
Formic acid, lead (+2) saltMeSH
Formic acid, lead saltMeSH
Formic acid, lithium saltMeSH
Formic acid, magnesium saltMeSH
Formic acid, nickel (+2) saltMeSH
Formic acid, nickel saltMeSH
Formic acid, potassium saltMeSH
Formic acid, rubidium saltMeSH
Formic acid, sodium saltMeSH
Formic acid, sodium salt, 13C-labeledMeSH
Formic acid, sodium salt, 14C-labeledMeSH
Formic acid, strontium saltMeSH
Formic acid, thallium (+1) saltMeSH
Formic acid, zinc saltMeSH
Lead formateMeSH
Lithium formateMeSH
Magnesium formateMeSH
Nickel formateMeSH
Nickel formate dihydrateMeSH
Potassium formateMeSH
Sodium formateMeSH
Strontium formateMeSH
Zinc formateMeSH
Predicted Properties
PropertyValueSource
Water Solubility688 g/LALOGPS
logP-0.72ALOGPS
logP-0.27ChemAxon
logS1.04ALOGPS
pKa (Strongest Acidic)4.27ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.99 m³·mol⁻¹ChemAxon
Polarizability3.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCHO2
IUPAC nameformate
InChI IdentifierInChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1
InChI KeyBDAGIHXWWSANSR-UHFFFAOYSA-M
Isomeric SMILES[O-]C=O
Average Molecular Weight45.0174
Monoisotopic Molecular Weight44.997654276
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.
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
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9548e9a4076b2b4fbcb9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-ff014b7fdcb53c79dee2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000t-9000000000-b24b9e2e2c63346e2637Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-858382c65bcfcf3dfb45Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-a2f9bca97cc287614d0fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-8932be077e998f2122a8Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference