Taurine

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Taurine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Taurine?

The molecule Taurine presents a molecular formula of C₂H₇NO₃S and its IUPAC name is 2-aminoethanesulfonic acid.

Taurine is an amino acid derivative that belongs naturally in the body and is also present in a variety of foods such as meat, fish, and dairy products. It is a white, crystalline solid that is highly soluble in water and has a slightly sweet taste..

The chemical structure of taurine consists of a sulfonic acid group (-SO3H) attached to the amino group (-NH2) of the amino acid cysteine. Taurine is classified as a "conditional" amino acid, meaning that while it can be synthesized by the body under normal circumstances, certain conditions such as illness or deficiency may lead to a need for additional taurine from the diet..

Taurine has a number of important biological functions in the body. It is involved in the regulation of electrolyte balance, the formation of bile acids, and the modulation of neurotransmitter activity. It has also been shown to have antioxidant properties, meaning it can protect cells from damage caused by reactive oxygen species..

Taurine is commonly used as a dietary supplement, particularly in energy drinks. It is thought to help with muscle function and recovery, although more research is needed to fully understand its effects. Taurine has generally been considered safe, although some studies have suggested that high doses may have negative effects on the liver and reproductive system..

Summary

From all the above, this molecule is an important amino acid derivative that plays a variety of roles in the body. It belongs naturally in a variety of foods and is also available as a dietary supplement. While it has potential health benefits, more research is needed to fully understand its effects and potential risks..

3D structure

Cartesian coordinates

Geometry of Taurine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Molecule descriptors

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

• CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
• Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
• ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
• PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
• RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
• ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
• CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

Physico-Chemical properties

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Ų are required. Thus, molecules with a polar surface area greater than 140 Ų tend to be poorly permeable to cell membranes.