ChemFOnt: Showing chemical card for 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester (CFc000225293)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:32 UTC

Chemfont ID

CFc000225293

Molecule Identification

Common Name

9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester

Definition

9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on 9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
9-Octadecenoate (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester	Generator

Chemical Formula

C₂₂H₄₁O₅P

Average Molecular Weight

416.539

Monoisotopic Molecular Weight

416.269161418

IUPAC Name

(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

Traditional Name

(2-hydroxy-2-oxo-1,2lambda5-oxaphospholan-4-yl)methyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC1COP(O)(=O)C1

InChI Identifier

InChI=1S/C22H41O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)26-18-21-19-27-28(24,25)20-21/h9-10,21H,2-8,11-20H2,1H3,(H,24,25)

InChI Key

PUPWWTUVIZOPTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Phosphonic acid ester
1,2_oxaphospholane
Organophosphonic acid derivative
Organophosphonic acid
Carboxylic acid ester
Phosphacycle
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	0.00056 g/L	ALOGPS
logP	6.04	ALOGPS
logP	5.59	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	114.57 m³·mol⁻¹	ChemAxon
Polarizability	49.51 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245757

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

78099821

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)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester (CFc000225293)

MOL for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D MOL for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D SDF for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D-SDF for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

PDB for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D PDB for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

SMILES for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

INCHI for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

Structure for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)

3D Structure for CFc000225293 (9-Octadecenoic acid (9Z)-, (2-hydroxy-2-oxido-1,2-oxaphospholan-4-yl)methyl ester)