ChemFOnt: Showing chemical card for 3-(Hydroxymethyl)-5-oxopentanoic acid (CFc000234935)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:06:12 UTC

Chemfont ID

CFc000234935

Molecule Identification

Common Name

3-(Hydroxymethyl)-5-oxopentanoic acid

Definition

3-(hydroxymethyl)-5-oxopentanoic acid belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Based on a literature review very few articles have been published on 3-(hydroxymethyl)-5-oxopentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Hydroxymethyl)-5-oxopentanoate	Generator

Chemical Formula

C₆H₁₀O₄

Average Molecular Weight

146.142

Monoisotopic Molecular Weight

146.057908802

IUPAC Name

3-(hydroxymethyl)-5-oxopentanoic acid

Traditional Name

3-(hydroxymethyl)-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C6H10O4/c7-2-1-5(4-8)3-6(9)10/h2,5,8H,1,3-4H2,(H,9,10)

InChI Key

RAZMGTPZOWFVRS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	94.7 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-1.2	ChemAxon
logS	-0.19	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	33.61 m³·mol⁻¹	ChemAxon
Polarizability	13.8 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

HMDB0255410

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

91377940

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(Hydroxymethyl)-5-oxopentanoic acid (CFc000234935)

MOL for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

3D MOL for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

3D SDF for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

3D-SDF for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

PDB for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

3D PDB for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

SMILES for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

INCHI for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

Structure for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)

3D Structure for CFc000234935 (3-(Hydroxymethyl)-5-oxopentanoic acid)