ChemFOnt: Showing chemical card for 2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate (CFc000042608)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:12 UTC

Chemfont ID

CFc000042608

Molecule Identification

Common Name

2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate

Definition

2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate is also known as 3-Pyridineboronic acid. 2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate is considered to be soluble (in water) and acidic

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Pyridineboronic acid	MeSH
Pyridine-3-boronate	Generator
(Pyridin-3-yl)boronate	Generator
(Pyridin-3-yl)boronate	Generator
(Pyridin-3-yl)boronate	Generator

Chemical Formula

C₅H₆BNO₂

Average Molecular Weight

122.92

Monoisotopic Molecular Weight

123.049158

IUPAC Name

(pyridin-3-yl)boronic acid

Traditional Name

pyridin-3-ylboronic acid

CAS Registry Number

Not Available

SMILES

OB(O)C1=CN=CC=C1

InChI Identifier

InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H

InChI Key

ABMYEXAYWZJVOV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Boronic acid
Boronic acid derivative
Azacycle
Organic metalloid salt
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Organoboron compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062196)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	15 g/L	ALOGPS
logP	-0.04	ALOGPS
logP	0.33	ChemAxon
logS	-0.91	ALOGPS
pKa (Strongest Acidic)	8.38	ChemAxon
pKa (Strongest Basic)	3.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.35 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	28.45 m³·mol⁻¹	ChemAxon
Polarizability	12.17 Å³	ChemAxon
Number of Rings	1	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

HMDB0062430

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

2734378

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate (CFc000042608)

MOL for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

3D MOL for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

3D SDF for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

3D-SDF for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

PDB for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

3D PDB for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

SMILES for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

INCHI for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

Structure for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)

3D Structure for CFc000042608 (2-acyl-1-(1-alkenyl)-sn-glycero-3-phosphate)