Milk Composition Database: Showing metabocard for Formic acid (BMDB0000142)

Identification Taxonomy Physical properties Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 22:20:06 UTC

Update Date

2020-06-04 20:52:42 UTC

MCDB ID

BMDB0000142

Secondary Accession Numbers

BMDB00142

Metabolite Identification

Common Name

Formic acid

Description

Formic acid, also known as formate or ameisensaeure, 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. Formic acid exists as a liquid, possibly soluble (in water), and a weakly acidic compound (based on its pKa) molecule. Formic acid exists in all living species, ranging from bacteria to humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Acide formique	ChEBI
Ameisensaeure	ChEBI
Aminic acid	ChEBI
Bilorin	ChEBI
Formylic acid	ChEBI
H-COOH	ChEBI
HCO2H	ChEBI
HCOOH	ChEBI
Hydrogen carboxylic acid	ChEBI
Methanoic acid	ChEBI
Methoic acid	ChEBI
Aminate	Generator
Formylate	Generator
Hydrogen carboxylate	Generator
Methanoate	Generator
Methoate	Generator
Formate	Generator
Add-F	HMDB
Ameisensaure	HMDB
Collo-bueglatt	HMDB
Collo-didax	HMDB
Formira	HMDB
Formisoton	HMDB
Methanoic acid monomer	HMDB
Myrmicyl	HMDB
Sodium formate	HMDB
Sybest	HMDB
Wonderbond hardener m 600l	HMDB
Calcium formate	HMDB
Cobalt(II) formate dihydrate	HMDB
Formic acid, aluminum salt	HMDB
Formic acid, copper salt	HMDB
Formic acid, cromium (+3) salt	HMDB
Lithium formate	HMDB
Ammonium formate	HMDB
Formic acid, ammonium (4:1) salt	HMDB
Formic acid, ammonium salt	HMDB
Formic acid, calcium salt	HMDB
Formic acid, copper (+2) salt	HMDB
Formic acid, lead (+2) salt	HMDB
Formic acid, lead salt	HMDB
Formic acid, nickel salt	HMDB
Formic acid, potassium salt	HMDB
Formic acid, strontium salt	HMDB
Mafusol	HMDB
Ammonium tetraformate	HMDB
Formic acid, 14C-labeled	HMDB
Formic acid, cobalt (+2) salt	HMDB
Formic acid, copper, ammonium salt	HMDB
Formic acid, sodium salt	HMDB
Formic acid, sodium salt, 14C-labeled	HMDB
Formic acid, ammonium (2:1) salt	HMDB
Formic acid, cadmium salt	HMDB
Formic acid, cesium salt	HMDB
Formic acid, copper, nickel salt	HMDB
Formic acid, cromium (+3), sodium (4:1:1) salt	HMDB
Formic acid, lithium salt	HMDB
Formic acid, magnesium salt	HMDB
Formic acid, nickel (+2) salt	HMDB
Formic acid, rubidium salt	HMDB
Formic acid, sodium salt, 13C-labeled	HMDB
Formic acid, thallium (+1) salt	HMDB
Formic acid, zinc salt	HMDB
Nickel formate dihydrate	HMDB
Aluminum formate	HMDB
Potassium formate	HMDB
Strontium formate	HMDB
Lead formate	HMDB
Nickel formate	HMDB
Chromic formate	HMDB
Cobaltous formate	HMDB
Cupric formate	HMDB
Magnesium formate	HMDB
Zinc formate	HMDB

Chemical Formula

CH₂O₂

Average Molecular Weight

46.0254

Monoisotopic Molecular Weight

46.005479308

IUPAC Name

formic acid

Traditional Name

formic acid

CAS Registry Number

64-18-6

SMILES

OC=O

InChI Identifier

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

InChI Key

BDAGIHXWWSANSR-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:30751 )
Straight chain fatty acids (C00058 )
Saturated fatty acids (C00058 )

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	8.4 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
LogP	-0.54	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9000000000-5d27bb312e37a2c8994f	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fmi-9200000000-2a89ba98485194acd75a	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 4V, positive	splash10-0002-9000000000-a8fbddf8ca4197b30013	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 5V, positive	splash10-0002-9000000000-98310116f8a2d6a969ce	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 6V, positive	splash10-0002-9000000000-ec8753fd9790a3cf0be8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 7V, positive	splash10-0002-9000000000-121d1a025b72a70e412a	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 8V, positive	splash10-0002-9000000000-5f1955dee7ab988e86dd	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QqQ 9V, positive	splash10-0002-9000000000-f8e14272296ee06d19f4	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-092f816e62c8d2f5d56e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-eb2207f7400e9144fff7	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d948d5d95ae14e701f57	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-92190863fc6ae28a8789	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-92190863fc6ae28a8789	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-348f481062f48991a0aa	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004j-9000000000-2e63b0c1e2e417b0d747	2015-03-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, experimental)	Not Available	2012-12-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, H₂O, experimental)	Not Available	2012-12-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, experimental)	Not Available	2015-03-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	2015-03-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, experimental)	Not Available	2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, experimental)	Not Available	2016-10-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-29	View Spectrum
2D NMR	[¹H, ¹H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental)	Not Available	2012-12-04	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	Not Available	2012-12-04	View Spectrum

Concentrations

Status	Value		Reference	Details
Detected but not Quantified	Not Applicable		PMID: 25087032	details
Detected and Quantified	15 +/- 1 uM	Free fatty acid	PMID: 30994344	details
Detected and Quantified	16 +/- 1 uM	Free fatty acid	PMID: 30994344	details
Detected and Quantified	15.6 +/- 0.3 uM	Free fatty acid	PMID: 30994344	details
Detected and Quantified	16 +/- 1 uM	Free fatty acid	PMID: 30994344	details
Detected and Quantified	116 +/- 2 uM	Free fatty acid	PMID: 29642378	details
Detected and Quantified	115 +/- 3 uM	Free fatty acid	PMID: 29642378	details
Detected and Quantified	117 +/- 2 uM	Free fatty acid	PMID: 29642378	details
Detected and Quantified	15.9 (3.3 - 24) uM	Free fatty acid	Harper, W. J., Go...	details
Detected and Quantified	12.9 (1.9 - 28) uM	Free fatty acid	Harper, W. J., Go...	details
Detected and Quantified	17.7 (4.3 - 46) uM	Free fatty acid	Harper, W. J., Go...	details
Detected and Quantified	160 (103 - 380) uM	Free fatty acid	Harper, W. J., Go...	details

External Links

HMDB ID

HMDB0000142

DrugBank ID

DB01942

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB012804

KNApSAcK ID

C00001182

Chemspider ID

Not Available

KEGG Compound ID

C00058

BioCyc ID

FORMATE

BiGG ID

Not Available

Wikipedia Link

Formic_acid

METLIN ID

Not Available

PubChem Compound

284

PDB ID

Not Available

ChEBI ID

30751

References

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)

General References

Sundekilde UK, Gustavsson F, Poulsen NA, Glantz M, Paulsson M, Larsen LB, Bertram HC: Association between the bovine milk metabolome and rennet-induced coagulation properties of milk. J Dairy Sci. 2014 Oct;97(10):6076-84. doi: 10.3168/jds.2014-8304. Epub 2014 Jul 30. [PubMed:25087032 ]
O'Callaghan TF, Vazquez-Fresno R, Serra-Cayuela A, Dong E, Mandal R, Hennessy D, McAuliffe S, Dillon P, Wishart DS, Stanton C, Ross RP: Pasture Feeding Changes the Bovine Rumen and Milk Metabolome. Metabolites. 2018 Apr 6;8(2). pii: metabo8020027. doi: 10.3390/metabo8020027. [PubMed:29642378 ]
A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.

Showing metabocard for Formic acid (BMDB0000142)

Structure for BMDB0000142 (Formic acid)