ChemFOnt: Showing chemical card for 4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid (CFc000227041)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:51:47 UTC

Chemfont ID

CFc000227041

Molecule Identification

Common Name

4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid

Definition

4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid, also known as 1,3-DPSG or 1,3-dipalmitoyl-2-succinylglycerol, belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on 4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-{[1,3-bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoate	Generator
1,3-DPSG	HMDB
1,3-Dipalmitoyl-2-succinylglycerol	HMDB

Chemical Formula

C₃₉H₇₂O₈

Average Molecular Weight

668.997

Monoisotopic Molecular Weight

668.522719278

IUPAC Name

4-{[1,3-bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid

Traditional Name

4-{[1,3-bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(47-39(44)32-31-36(40)41)34-46-38(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)

InChI Key

XIIQDZOQBSLDBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.5e-05 g/L	ALOGPS
logP	8.91	ALOGPS
logP	12.27	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	187.74 m³·mol⁻¹	ChemAxon
Polarizability	85.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247505

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118391

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134301

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid (CFc000227041)

MOL for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

3D MOL for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

3D SDF for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

3D-SDF for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

PDB for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

3D PDB for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

SMILES for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

INCHI for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

Structure for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)

3D Structure for CFc000227041 (4-{[1,3-Bis(hexadecanoyloxy)propan-2-yl]oxy}-4-oxobutanoic acid)