ChemFOnt: Showing chemical card for 2,4,5-Trihydroxypentanoic acid (CFc000042431)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:56 UTC

Chemfont ID

CFc000042431

Molecule Identification

Common Name

2,4,5-Trihydroxypentanoic acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,5-Trihydroxypentanoate	Generator
3-Deoxypentonic acid, (D-erythro)-isomer	MeSH
3-Deoxypentonic acid, (D-threo)-isomer	MeSH
3-Deoxypentonic acid, (threo)-isomer	MeSH
2,4,5-Trihydroxypentanoic acid	MeSH
3-Deoxypentonic acid, (erythro)-isomer	MeSH

Chemical Formula

C₅H₁₀O₅

Average Molecular Weight

150.13

Monoisotopic Molecular Weight

150.052823422

IUPAC Name

2,4,5-trihydroxypentanoic acid

Traditional Name

2,4,5-trihydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O)CC(O)C(O)=O

InChI Identifier

InChI=1S/C5H10O5/c6-2-3(7)1-4(8)5(9)10/h3-4,6-8H,1-2H2,(H,9,10)

InChI Key

RSKGLBJVIAQRMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as short-chain hydroxy acids and derivatives. These are hydroxy acids with an alkyl chain the contains less than 6 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Short-chain hydroxy acids and derivatives

Direct Parent

Short-chain hydroxy acids and derivatives

Alternative Parents

Substituents

Short-chain hydroxy acid
Alpha-hydroxy acid
Fatty acid
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Polyol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Primary alcohol
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062019)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	447 g/L	ALOGPS
logP	-2.1	ALOGPS
logP	-2.1	ChemAxon
logS	0.47	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.21 m³·mol⁻¹	ChemAxon
Polarizability	13.64 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

External Links

HMDB ID

HMDB0062019

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

30694

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4,5-Trihydroxypentanoic acid (CFc000042431)

MOL for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

3D MOL for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

3D SDF for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

3D-SDF for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

PDB for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

3D PDB for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

SMILES for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

INCHI for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

Structure for CFc000042431 (2,4,5-Trihydroxypentanoic acid)

3D Structure for CFc000042431 (2,4,5-Trihydroxypentanoic acid)