Livestock Metabolome Database: Showing metabocard for Carbonic acid (LMDB00436)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:49:49 UTC

Update Date

2016-07-20 21:01:03 UTC

Lmdb

LMDB00436

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Carbonic acid

Description

Hydrogen carbonate, also known as H2CO3 or [co(OH)2], belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group. Hydrogen carbonate exists in all living species, ranging from bacteria to plants to humans. In humans, hydrogen carbonate is involved in the lysinuric protein intolerance (lpi) pathway. Hydrogen carbonate has been detected, but not quantified in, several different foods, such as orange bell peppers (Capsicum annuum), carrots (Daucus carota ssp. sativus), root vegetables, guaranas (Paullinia cupana), and albizia gummiferas (Albizia gummifera). This could make hydrogen carbonate a potential biomarker for the consumption of these foods. Hydrogen carbonate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Hydrogen carbonate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[CO(OH)2]	ChEBI
Dihydrogen carbonate	ChEBI
H2CO3	ChEBI
Koehlensaeure	ChEBI
Dihydrogen carbonic acid	Generator
Hydrogen carbonic acid	Generator
Carbonate	Generator, HMDB
Acid OF air	HMDB
Aerial acid	HMDB
Bisodium carbonate	HMDB
Calcined	HMDB
Carbonic acid sodium salt	HMDB
Consal	HMDB
Crystol carbonate	HMDB
Disodium carbonate	HMDB
Mild alkali	HMDB
Na-X	HMDB
Oxyper	HMDB
Sal soda	HMDB
Salt OF soda	HMDB
Scotch soda	HMDB
Soda	HMDB
Soda ash	HMDB
Sodium carbonate	HMDB
Sodium carbonate anhydrous	HMDB
Sodium carbonate hydrated	HMDB
Sodium carbonate peroxyhydrate	HMDB
Solvay soda	HMDB
Trona soda ash	HMDB
Tronalight light soda ash	HMDB
Acid, carbonic	MeSH, HMDB
Carbonic acid	MeSH, HMDB
Ions, bicarbonate	MeSH
Carbonate, hydrogen	MeSH
Carbonates, hydrogen	MeSH
Bicarbonate ion	MeSH
Hydrogen carbonates	MeSH
Bicarbonates	MeSH
Bicarbonate ions	MeSH
Carbonic acid ions	MeSH
Ions, carbonic acid	MeSH

Chemical Formula

CH₂O₃

Average Molecular Weight

62.0248

Monoisotopic Molecular Weight

62.00039393

IUPAC Name

carbonic acid

Traditional Name

carbonic acid

CAS Registry Number

463-79-6

SMILES

OC(O)=O

InChI Identifier

InChI=1S/CH2O3/c2-1(3)4/h(H2,2,3,4)

InChI Key

BVKZGUZCCUSVTD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic carbonic acids

Alternative Parents

Substituents

Carbonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carbon oxoacid (CHEBI:28976 )
chalcocarbonic acid (CHEBI:28976 )
a small molecule (H2CO3 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.6	ALOGPS
logP	0.25	ChemAxon
logS	0.57	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	9.5 m³·mol⁻¹	ChemAxon
Polarizability	4.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9000000000-310dbbc64fba7d9c667e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00du-9300000000-b9ab1da5629a3dfff55f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-53429210d3161a8e792f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-65bbb10c2768f3746b62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-b6afca3e3ac002546879	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-0ef3797aeb5276c64c90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-5b50453541e6f14e35be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-5b50453541e6f14e35be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-65a6c4ac46a60ccd0a02	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-75ba60e3edf4ccfcfbe0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Feces
Plasma

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Feces	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	17249687	details