P. aeruginosa Metabolome Database: formate (PAMDB110760)

Identification Taxonomy Physical Properties Biological Properties Spectra Concentrations Links References Enzymes Transporters

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 11:54:54 AM

Metabolite ID

PAMDB110760

Identification

Name:

formate

Description:

A monocarboxylic acid anion that is the conjugate base of formic acid. Induces severe metabolic acidosis and ocular injury in human subjects.

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

formic acid

Chemical Formula:

CHO₂

Average Molecular Weight:

45.018

Monoisotopic Molecular Weight:

46.0054793084

InChI Key:

BDAGIHXWWSANSR-UHFFFAOYSA-M

InChI:

InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)/p-1

CAS number:

64-18-6

IUPAC Name:

formate

Traditional IUPAC Name:

formic acid

SMILES:

[CH]([O-])=O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as carboxylic acids. These 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:30751 )
Straight chain fatty acids (C00058 )
Saturated fatty acids (C00058 )

Physical Properties

State:

Liquid

Charge:

-1

Melting point:

8.4 °C

Experimental Properties:

Property	Value	Reference
Melting Point	8.4 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000.0 mg/mL	Not Available
LogP	-0.54	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
Water Solubility	477.0 mg/mL	ALOGPS
logP	-0.47	ALOGPS
logP	-0.27	ChemAxon
logS	1.02	ALOGPS
pKa (Strongest Acidic)	4.27	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	8.15 m³·mol^-1	ChemAxon
Polarizability	3.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations:

Not Available

Reactions:

FORMYL-L-METHIONYL-PEPTIDE + Water → METHIONYL-PEPTIDE + formate
formate + NAD+ → Carbon dioxide + NADH
4-deoxy-4-formamido-α-L-arabinopyranosyl ditrans,octacis-undecaprenyl phosphate + Water → undecaprenyl phosphate-4-amino-4-deoxy-L-arabinose + formate
1,2-dihydroxy-5-(methylthio)pent-1-en-3-one + Oxygen → Hydrogen ion + 2-oxo-4-methylthiobutanoate + formate
GTP + Water → 7,8-dihydroneopterin 2',3'-cyclic phosphate + formate + diphosphate + Hydrogen ion
formate → Carbon dioxide + Hydrogen ion
Water + N-formyl-L-glutamate → L-glutamate + formate
formate + Acceptor + Hydrogen ion → Carbon dioxide + Donor-H2
formate + ETR-Quinones + Hydrogen ion → Carbon dioxide + ETR-Quinols

Pathways:

Androgen and Estrogen Metabolism pae00150
Folate Metabolism pae00670
Pterine Biosynthesis pae00790
Steroid Biosynthesis pae00100
Tryptophan Metabolism pae00380

Spectra

Spectra:

Spectrum Type	Description	Splash Key
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS	Not Available
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9000000000-2e63b0c1e2e417b0d747	View in MoNA
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
1D NMR	1H NMR Spectrum	Not Available
1D NMR	13C NMR Spectrum	Not Available
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available

References

References:

Osterloh JD, Pond SM, Grady S, Becker CE (1986)Serum formate concentrations in methanol intoxication as a criterion for hemodialysis. Annals of internal medicine 104, Pubmed: 3946945
Salek RM, Maguire ML, Bentley E, Rubtsov DV, Hough T, Cheeseman M, Nunez D, Sweatman BC, Haselden JN, Cox RD, Connor SC, Griffin JL (2007)A metabolomic comparison of urinary changes in type 2 diabetes in mouse, rat, and human. Physiological genomics 29, Pubmed: 17190852

Synthesis Reference:

Finholt, Albert E.; Jacobson, Eugene C. The reduction of carbon dioxide to formic acid with lithium aluminum hydride. Journal of the American Chemical Society (1952), 74 3943-4.

Material Safety Data Sheet (MSDS)

Download (PDF)

Links

External Links:

Resource	Link
CAS	64-18-6
ChEBI	15740
ChemSpider	277
HMDB	HMDB00142
IAF1260	33693
KEGG	C00058
MetaboLights	MTBLC15740
PubChem	283

formate (PAMDB110760)

Structure for formate (PAMDB110760)