ChemFOnt: Showing chemical card for (2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid (CFc000153018)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:37:07 UTC

Chemfont ID

CFc000153018

Molecule Identification

Common Name

(2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid

Definition

(2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position. Based on a literature review very few articles have been published on (2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2-Hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonate	Generator

Chemical Formula

C₂₁H₄₁O₈P

Average Molecular Weight

452.525

Monoisotopic Molecular Weight

452.253905278

IUPAC Name

(2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid

Traditional Name

2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC(=O)OCC(O)COP(O)(O)=O)=C(/[H])CC(O)CCCCCC

InChI Identifier

InChI=1S/C21H41O8P/c1-2-3-4-11-14-19(22)15-12-9-7-5-6-8-10-13-16-21(24)28-17-20(23)18-29-30(25,26)27/h9,12,19-20,22-23H,2-8,10-11,13-18H2,1H3,(H2,25,26,27)/b12-9-

InChI Key

BZNLLYOQGKPUHM-XFXZXTDPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1-acylglycerol-3-phosphates

Alternative Parents

Substituents

1-acylglycerol-3-phosphate
Monoalkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0018 g/L	ALOGPS
logP	3.53	ALOGPS
logP	4.1	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	116.97 m³·mol⁻¹	ChemAxon
Polarizability	50.58 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

HMDB0172610

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid (CFc000153018)

MOL for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

3D MOL for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

3D SDF for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

3D-SDF for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

PDB for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

3D PDB for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

SMILES for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

INCHI for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

Structure for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)

3D Structure for CFc000153018 ((2-hydroxy-3-{[(9Z)-12-hydroxyoctadec-9-enoyl]oxy}propoxy)phosphonic acid)