P. aeruginosa Metabolome Database: (R)-pantoate (PAMDB110853)

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

Proteins (3280)

Record Information

Version

1.0

Update Date

1/22/2018 12:54:54 PM

Metabolite ID

PAMDB110853

Identification

Name:

(R)-pantoate

Description:

Not Available

Structure

🔍MOL SDF PDB SMILES InChI View Structure

Synonyms:

pantoate
L-pantoate

Chemical Formula:

C₆H₁₁O₄

Average Molecular Weight:

147.15

Monoisotopic Molecular Weight:

148.0735588736

InChI Key:

OTOIIPJYVQJATP-BYPYZUCNSA-M

InChI:

InChI=1S/C6H12O4/c1-6(2,3-7)4(8)5(9)10/h4,7-8H,3H2,1-2H3,(H,9,10)/p-1/t4-/m0/s1

CAS number:

Not Available

IUPAC Name:

(2R)-2,4-dihydroxy-3,3-dimethylbutanoate

Traditional IUPAC Name:

Not Available

SMILES:

CC(C)(CO)C(C([O-])=O)O

Chemical Taxonomy

Taxonomy Description

This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a small molecule (L-PANTOATE)

Physical Properties

State:

Not Available

Charge:

-1

Melting point:

Not Available

Experimental Properties:

Not Available

Predicted Properties

Property	Value	Source
Molecular Weight	147.15 g/mol	PubChem
XLogP3-AA	0.3	PubChem
Hydrogen Bond Donor Count	2	PubChem
Hydrogen Bond Acceptor Count	4	PubChem
Rotatable Bond Count	2	PubChem
Exact Mass	147.066 g/mol	PubChem
Monoisotopic Mass	147.066 g/mol	PubChem
Topological Polar Surface Area	80.6 A^2	PubChem
Heavy Atom Count	10	PubChem
Formal Charge	-1	PubChem
Complexity	124	PubChem
Isotope Atom Count	0	PubChem
Defined Atom Stereocenter Count	1	PubChem
Undefined Atom Stereocenter Count	0	PubChem
Defined Bond Stereocenter Count	0	PubChem
Undefined Bond Stereocenter Count	0	PubChem
Covalently-Bonded Unit Count	1	PubChem

Biological Properties

Cellular Locations:

Not Available

Reactions:

beta-Alanine + (R)-pantoate + ATP → Hydrogen ion + (R)-pantothenate + phosphate + ADP

Pathways:

pantothenate and coenzyme A biosynthesis IPANTOSYN-PWY
phosphopantothenate biosynthesis IPANTO-PWY

Spectra

Spectra:

Not Available

References

References:

Not Available

Synthesis Reference:

Not Available

Material Safety Data Sheet (MSDS)

Not Available

Links

External Links:

Resource	Link
CAS	470-29-1
ChEBI	15980
ChemSpider	4451134
DrugBank	DB01930
IAF1260	35240
KEGG	C00522
PubChem	5289105

(R)-pantoate (PAMDB110853)

Structure for (R)-pantoate (PAMDB110853)