ChemFOnt: Showing chemical card for 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol (CFc000232380)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:30 UTC

Chemfont ID

CFc000232380

Molecule Identification

Common Name

9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol

Definition

Glyceryl dioleate, also known as (+--)-1,2-diolein or 1,2-dioleoylglycerol, belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on Glyceryl dioleate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glyceryl dioleic acid	Generator
(+--)-1,2-Diolein	MeSH
(+--)-1,2-Dioleoylglycerol	MeSH
1,2-Diolein	MeSH
1,2-Dioleoyl-DL-glycerol	MeSH
1,2-Dioleoyl-rac-glycerol	MeSH
1,2-Dioleoylglycerol	MeSH
1,2-Glyceryl dioleate	MeSH
9-Octadecenoic acid (9Z)-, 1,1'-(1-(hydroxymethyl)-1,2-ethanediyl) ester	MeSH
9-Octadecenoic acid (9Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	MeSH
9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
Di-oleoylglycerol	MeSH
Diolein	MeSH
Dioleoylglycerol	MeSH
Glycerol dioleate	MeSH
Glyceryl 1,2-dioleate	MeSH
Oleic acid diglyceride	MeSH
2-Hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoic acid	Generator

Chemical Formula

C₃₉H₇₂O₅

Average Molecular Weight

621.0

Monoisotopic Molecular Weight

620.537975418

IUPAC Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

Traditional Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3

InChI Key

DRAWQKGUORNASA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.2e-05 g/L	ALOGPS
logP	10.28	ALOGPS
logP	13.06	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	82.84 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

HMDB0252852

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33120

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol (CFc000232380)

MOL for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D MOL for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D SDF for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D-SDF for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

PDB for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D PDB for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

SMILES for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

INCHI for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

Structure for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D Structure for CFc000232380 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)