ChemFOnt: Showing chemical card for Valproic Acid beta-D-Glucuronide (CFc000239271)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:12 UTC

Chemfont ID

CFc000239271

Molecule Identification

Common Name

Valproic Acid beta-D-Glucuronide

Definition

3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylate	Generator
Valproate b-D-glucuronide	Generator
Valproate beta-D-glucuronide	Generator
Valproate β-D-glucuronide	Generator
Valproic acid b-D-glucuronide	Generator
Valproic acid β-D-glucuronide	Generator

Chemical Formula

C₁₄H₂₄O₈

Average Molecular Weight

320.338

Monoisotopic Molecular Weight

320.147117733

IUPAC Name

3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-[(2-propylpentanoyl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC(CCC)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C14H24O8/c1-3-5-7(6-4-2)13(20)22-14-10(17)8(15)9(16)11(21-14)12(18)19/h7-11,14-17H,3-6H2,1-2H3,(H,18,19)

InChI Key

XXKSYIHWRBBHIC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glucuronides

Alternative Parents

Substituents

1-o-glucuronide
O-glucuronide
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Oxane
Pyran
Carboxylic acid ester
Secondary alcohol
Oxacycle
Acetal
Carboxylic acid
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	22.2 g/L	ALOGPS
logP	0.2	ALOGPS
logP	0.85	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.55 m³·mol⁻¹	ChemAxon
Polarizability	32.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0259755

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

20483618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

20982145

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Valproic Acid beta-D-Glucuronide (CFc000239271)

MOL for CFc000239271 (Valproic Acid beta-D-Glucuronide)

3D MOL for CFc000239271 (Valproic Acid beta-D-Glucuronide)

3D SDF for CFc000239271 (Valproic Acid beta-D-Glucuronide)

3D-SDF for CFc000239271 (Valproic Acid beta-D-Glucuronide)

PDB for CFc000239271 (Valproic Acid beta-D-Glucuronide)

3D PDB for CFc000239271 (Valproic Acid beta-D-Glucuronide)

SMILES for CFc000239271 (Valproic Acid beta-D-Glucuronide)

INCHI for CFc000239271 (Valproic Acid beta-D-Glucuronide)

Structure for CFc000239271 (Valproic Acid beta-D-Glucuronide)

3D Structure for CFc000239271 (Valproic Acid beta-D-Glucuronide)