Showing Compound Carbonic acid (FDB023191)

Record Information

Version

1.0

Creation date

2011-09-21 00:26:02 UTC

Update date

2024-11-29 22:26:06 UTC

Primary ID

FDB023191

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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. Bicarbonate also acts to regulate pH in the small intestine. Hydrogen carbonate is a very weakly acidic compound (based on its pKa). A parallel example is sodium bisulfite (NaHSO3). Hydrogen carbonate exists in all living species, ranging from bacteria to humans. In humans, hydrogen carbonate is involved in the metabolic disorder called the hartnup disorder pathway. Outside of the human body, Hydrogen carbonate has been detected, but not quantified in, several different foods, such as lovages, lima beans, tree ferns, mountain yams, and burbots. This could make hydrogen carbonate a potential biomarker for the consumption of these foods. As such it is an important sink in the carbon cycle. It is isoelectronic with nitric acid HNO3.

CAS Number

463-79-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 10 of 42 entries

Predicted Properties

Property	Value	Source
Water Solubility	231 g/L	ALOGPS
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	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CH2O3

IUPAC name

carbonic acid

InChI Identifier

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

InChI Key

BVKZGUZCCUSVTD-UHFFFAOYSA-N

Isomeric SMILES

OC(O)=O

Average Molecular Weight

62.0248

Monoisotopic Molecular Weight

62.00039393

Classification

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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Process

Naturally occurring process:

Signaling molecule

Industrial application:

Household products:

Antimicrobial agent

Pharmaceutical industry:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Carbonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03di-9000000000-310dbbc64fba7d9c667e	Spectrum
Predicted GC-MS	Carbonic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00du-9300000000-b9ab1da5629a3dfff55f	Spectrum
Predicted GC-MS	Carbonic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Carbonic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Carbonic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Carbonic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-53429210d3161a8e792f	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-65bbb10c2768f3746b62	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-b6afca3e3ac002546879	2015-09-14	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-0ef3797aeb5276c64c90	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-5b50453541e6f14e35be	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-5b50453541e6f14e35be	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9000000000-3142be69389832d3eb4b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-65a6c4ac46a60ccd0a02	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-75ba60e3edf4ccfcfbe0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a1e091bb1f5fa6e9cbc7	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

28976

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03538

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

1436647

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Carbonic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Name	Gene Name	UniProt ID
Carbonic anhydrase 6	CA6	P23280
Carbonic anhydrase-related protein	CA8	P35219
Methylcrotonoyl-CoA carboxylase beta chain, mitochondrial	MCCC2	Q9HCC0
Methylcrotonoyl-CoA carboxylase subunit alpha, mitochondrial	MCCC1	Q96RQ3
Propionyl-CoA carboxylase alpha chain, mitochondrial	PCCA	P05165
Propionyl-CoA carboxylase beta chain, mitochondrial	PCCB	P05166